52_2H42_II2608021409194979126914a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.9740 120.7060 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 119.4630 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 119.3870 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.6630 8.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0950 120.4300 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 120.2990 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 120.0790 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 120.0100 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.1690 12.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.3900 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7800 120.6010 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8360 119.4880 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 119.7450 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 121.0640 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.5270 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9850 122.8420 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0170 123.7510 10.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 123.2730 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.1490 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.8780 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.0680 13.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.1880 14.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.7770 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5320 15.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7170 119.7650 13.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5140 121.4730 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.8240 6.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 121.5590 5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2740 122.9180 5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 123.5700 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 122.8420 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 123.4670 8.4950 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1) 52_2H42_II2608021409194979126914a > (1) CCCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ncccc1F > (1) -16.2 > (1) 432.46 > (1) 3.78 > (1) 107.4 > (1) 0.497 > (1) 0 > (1) 13 > (1) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300516a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.9860 117.8940 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9900 119.4000 6.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7640 119.8120 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 119.8240 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 121.1190 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 119.7960 7.3500 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4670 119.7790 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 121.0450 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4260 122.2700 6.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 122.3060 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.9550 8.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8850 120.6290 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 120.4240 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 120.1290 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0440 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.2560 12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.5520 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.7770 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.6760 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 119.9340 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.2420 10.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6420 121.6980 10.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 123.0040 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8600 123.9060 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 123.4230 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 122.3140 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1820 122.0470 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.1380 13.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.1540 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.6990 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.3840 15.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7250 13.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 5 3 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (2) 52_2H42_II260807195421470300516a > (2) CC(C1CC1)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2) -16.1 > (2) 433.54 > (2) 2.22 > (2) 99.0 > (2) 0.586 > (2) 1 > (2) 15 > (2) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907061a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1840 117.4600 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 118.9210 6.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3260 119.6750 6.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 119.0910 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.3510 8.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5240 121.4910 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2590 122.8350 7.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 123.8560 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 123.5520 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2580 122.2240 5.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 121.1990 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1460 120.2200 9.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.9650 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0390 119.8070 11.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 119.9130 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 120.1740 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.3220 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8430 120.5940 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 119.5260 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.8290 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 121.1500 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 121.6700 10.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1310 122.9670 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2020 123.9170 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 123.3310 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0640 122.1840 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 121.8590 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 120.2510 13.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.3380 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.8760 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6910 15.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.7340 13.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 2 1 M END > (3) 52_2H42_II260802140919497907061a > (3) C[NH+](C)CC(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (3) -15.9 > (3) 429.5 > (3) 1.59 > (3) 99.0 > (3) 0.448 > (3) 1 > (3) 16 > (3) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135170a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.9180 120.3720 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 119.0760 7.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 119.2590 7.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.5890 8.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4170 121.5050 7.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 122.8770 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 123.7290 6.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 123.1990 6.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 121.8520 5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8800 121.3250 4.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.9980 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 120.3680 9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.1840 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9880 119.9900 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 119.9900 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.1790 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2220 120.3730 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.5680 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 119.4410 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5000 119.6760 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 120.9850 10.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.4230 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 122.7390 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9470 123.6300 10.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.1910 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 122.0830 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 121.8380 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.1270 13.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.2890 14.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.8430 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.6200 15.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.7720 13.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (4) 52_2H42_II2608021409194979135170a > (4) CCCC(c1cncc(C)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (4) -15.9 > (4) 428.5 > (4) 3.94 > (4) 107.4 > (4) 0.498 > (4) 0 > (4) 14 > (4) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950905a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.8230 119.7250 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 118.8310 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0620 117.6310 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 119.5760 7.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9300 119.9640 5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 120.6890 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 122.0420 6.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3810 122.4760 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8480 123.7180 6.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 122.1220 7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.8020 8.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9100 120.5270 9.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.3290 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 120.0850 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 120.0450 12.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2440 12.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.4850 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6280 120.6780 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 119.5430 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 119.7720 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 121.0810 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6260 121.5160 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 122.8340 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7890 123.7230 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 123.2930 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 122.1860 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 121.9470 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.1600 13.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.2500 14.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.8040 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5390 15.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.7800 13.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (5) 52_2H42_II260802140919497950905a > (5) CC(C)C1CCC(CO)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (5) -15.9 > (5) 435.53 > (5) 3.46 > (5) 114.8 > (5) 0.578 > (5) 0 > (5) 15 > (5) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104348a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9060 123.7090 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 122.8100 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 123.2530 10.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.1350 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.8780 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.6050 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.4000 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 120.3210 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.4350 8.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5590 121.8860 7.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5600 122.0520 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2320 121.1290 5.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4600 120.9530 4.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6360 121.8030 5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7780 120.9780 5.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5640 119.5510 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 120.6040 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 119.7400 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1180 119.4170 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.1790 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 120.0830 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.1300 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.2870 12.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 120.3970 13.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.0220 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 120.0380 14.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.9900 16.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 120.0490 13.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.4820 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.7270 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 121.0430 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 121.4950 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 15 1 0 M CHG 1 13 1 M END > (6) 52_2H42_II2608021409194979104348a > (6) Nc1nc2cc(-c3c(C4CCC([NH2+]CC5CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (6) -15.7 > (6) 433.54 > (6) 2.31 > (6) 111.1 > (6) 0.572 > (6) 1 > (6) 14 > (6) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979113796a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2480 122.6490 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4390 123.1300 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 123.7670 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3000 123.0060 8.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2710 123.8190 8.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 121.6860 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 121.6710 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6450 120.5210 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6060 119.3470 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 119.3330 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.4900 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1270 120.3570 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 120.0870 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0190 119.9480 11.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 120.0540 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.2960 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.4430 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8120 120.6820 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 119.5870 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 119.8660 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 121.1910 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 121.6750 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0520 122.9870 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1000 123.9130 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 123.3960 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 122.2620 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3880 121.9680 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 120.4560 13.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 119.9820 14.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.9520 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8820 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.9390 13.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (7) 52_2H42_II2608021409194979113796a > (7) CCCC(O)c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (7) -15.7 > (7) 429.48 > (7) 3.81 > (7) 114.8 > (7) 0.444 > (7) 0 > (7) 14 > (7) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106505a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7370 123.5530 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 122.6970 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 123.1700 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 122.0940 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 121.8830 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.6340 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.4630 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 120.5290 9.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.7720 8.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 119.7690 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5260 120.4920 5.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.9370 5.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 120.5600 5.5150 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9490 120.0140 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9890 121.1360 6.7910 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3320 122.2860 7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3610 122.8770 6.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5750 121.9860 5.2940 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0800 121.7200 5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.3810 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.1590 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.0960 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.2500 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 120.1550 12.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.2020 14.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 119.8380 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.6010 15.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.8530 13.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 119.5020 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 119.7070 10.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 120.9890 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 121.3910 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 18 17 1 1 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 13 1 0 28 22 1 0 19 15 1 0 M END > (8) 52_2H42_II2608021409194979106505a > (8) Nc1nc2cc(-c3c(CCC(=O)C4CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (8) -15.6 > (8) 431.5 > (8) 3.25 > (8) 111.6 > (8) 0.641 > (8) 0 > (8) 14 > (8) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979119539a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.7600 120.1900 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8250 119.2460 6.9720 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2910 117.9210 7.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 119.2760 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.5820 8.5700 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2310 121.5540 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 122.9250 8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 123.7920 7.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 123.3010 6.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 121.9420 5.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 121.0730 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9790 120.3620 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.0970 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.9080 11.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 119.9760 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.2450 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.4480 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.7680 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.7420 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 120.0780 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.3940 10.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 121.9310 10.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 123.2080 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1680 124.1640 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 123.5400 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9870 122.3960 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3620 122.0410 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.3790 13.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 119.8530 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.7850 14.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6620 16.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.8030 13.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (9) 52_2H42_II2608021409194979119539a > (9) CC(O)CC(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (9) -15.6 > (9) 429.48 > (9) 3.21 > (9) 114.8 > (9) 0.449 > (9) 0 > (9) 15 > (9) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916587b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0850 117.8550 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5210 119.2950 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 120.1330 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 119.3440 7.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.6280 8.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6870 121.6410 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 123.0240 7.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 123.9010 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3650 123.4210 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6510 122.0600 6.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 121.1790 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2160 120.4260 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.2140 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 120.0160 11.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 120.0180 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.2230 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 120.4310 10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8610 120.6730 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8970 119.5680 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5900 119.8370 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 121.1610 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 121.6340 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0920 122.9470 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1340 123.8670 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 123.3610 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0490 122.2330 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4370 121.9500 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.2990 13.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 119.7500 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 119.7580 14.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 119.6410 16.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8450 13.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (10) 52_2H42_II260802140919497916587b > (10) CC(C)[NH2+]C(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (10) -15.6 > (10) 429.5 > (10) 2.37 > (10) 111.2 > (10) 0.451 > (10) 1 > (10) 15 > (10) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923195a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9710 123.7850 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9430 122.8800 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 123.3220 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.2030 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.9430 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.6680 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 120.4550 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.4660 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.6910 8.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6580 119.7410 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1280 119.8990 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4780 121.0070 5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 121.9530 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 121.8130 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 122.8710 8.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1040 122.8980 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2270 123.8670 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4160 122.4040 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.2360 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9770 120.0090 11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 120.0090 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.2300 12.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.1780 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 120.2850 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.8180 14.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.5680 15.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.7580 13.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.5480 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 119.7960 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 121.1110 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 121.5660 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 18 16 1 0 27 21 1 0 M END > (11) 52_2H42_II260802140919497923195a > (11) Nc1nc2cc(-c3c(-c4ccccc4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (11) -15.6 > (11) 411.47 > (11) 3.93 > (11) 94.5 > (11) 0.531 > (11) 0 > (11) 14 > (11) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938694a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9430 123.5930 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9300 122.6990 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 123.1480 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.0390 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.7910 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.5240 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.3160 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 120.1950 9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 120.3290 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 121.7420 7.7620 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9030 122.0380 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 122.7130 6.9760 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5200 122.3790 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5420 123.0030 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8940 122.6780 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3240 121.7200 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5490 121.4010 6.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2900 121.1450 5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 121.4640 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.9250 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 119.8130 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 119.9530 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 120.1970 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.2650 13.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.5270 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.0210 14.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.8660 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.8140 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8470 119.4000 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.6360 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 120.9440 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 121.3850 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 10 1 0 19 13 1 0 28 22 1 0 M CHG 1 17 -1 M END > (12) 52_2H42_II260802140919497938694a > (12) Nc1nc2cc(-c3c(CC4CC4c4ccc([O-])cc4)ccc4c3OCC(=O)N4)ccn2n1 > (12) -15.6 > (12) 426.46 > (12) 2.73 > (12) 117.6 > (12) 0.518 > (12) -1 > (12) 11 > (12) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497986074a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.2680 123.9250 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9530 123.3600 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 122.0940 5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 121.5550 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5080 122.2630 6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 121.6410 7.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0870 121.6880 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.2280 7.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8950 120.1540 9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.9450 9.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8500 119.8430 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 119.9720 11.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2060 11.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.3000 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6310 120.5760 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6370 119.5020 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 119.8080 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9310 121.1400 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.6510 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 122.9560 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 123.9030 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.3360 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.1890 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.8670 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.2990 12.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.5400 14.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.0520 14.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9100 15.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8470 13.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 123.5270 7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1450 124.0660 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 2 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (13) 52_2H42_II260802140919497986074a > (13) Cc1ccc(C(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (13) -15.6 > (13) 413.48 > (13) 3.96 > (13) 94.5 > (13) 0.528 > (13) 0 > (13) 13 > (13) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901847a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2950 123.7470 9.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2510 122.8270 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 123.2370 10.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1840 122.1120 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 121.8220 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0010 120.5460 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.2930 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 120.1540 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 120.3000 8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6250 121.4950 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 122.8020 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7290 123.9100 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 123.7380 6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2690 122.4560 6.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 121.3080 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3050 119.9390 6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 119.8370 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5250 119.4380 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.8850 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1170 119.7510 11.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 119.8930 12.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.1620 12.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2480 13.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.4580 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 119.9410 14.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.7720 16.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.7360 13.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0770 119.4550 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 119.7310 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 121.0480 10.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 121.5280 9.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 18 16 1 0 27 21 1 0 M END > (14) 52_2H42_II260802140919497901847a > (14) Nc1nc2cc(-c3c(Cc4ccccc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (14) -15.5 > (14) 411.47 > (14) 3.78 > (14) 94.5 > (14) 0.533 > (14) 0 > (14) 12 > (14) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933098a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4850 119.7420 4.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0180 120.1230 4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8620 121.5410 4.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0760 122.1010 5.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 123.4580 6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 123.8830 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3520 122.9580 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4420 121.5870 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.5280 8.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4570 119.1840 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0860 120.2930 9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.0020 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 119.7870 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.8720 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.1650 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 120.3730 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7870 120.6440 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8000 119.5560 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 119.8440 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.1710 10.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 121.6660 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0460 122.9730 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1020 123.9060 10.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 123.3720 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 122.2340 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 121.9320 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.2050 13.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.3300 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.7840 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.5470 15.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.6360 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 121.1800 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (15) 52_2H42_II260802140919497933098a > (15) CCOc1cccc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (15) -15.5 > (15) 429.48 > (15) 3.86 > (15) 103.8 > (15) 0.499 > (15) 0 > (15) 14 > (15) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981948b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8490 123.8610 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 122.9280 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 123.3300 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 122.1910 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 121.8900 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 120.6020 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.3440 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8000 120.1770 9.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 120.2390 8.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 121.6820 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 122.2150 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 123.5390 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 124.0310 6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7380 123.2310 5.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0210 123.7240 5.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5620 125.1030 5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2870 123.8930 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 121.9030 5.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 121.4010 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9090 9.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 119.8140 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 119.9900 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.2540 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7760 120.3760 13.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.6180 14.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 120.1080 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.9730 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5590 119.8700 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 119.5110 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 119.7980 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.1270 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5870 121.6190 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 17 15 1 0 M END > (16) 52_2H42_II260802140919497981948b > (16) Nc1nc2cc(-c3c(CCc4ccc(C5CC5)cc4)ccc4c3OCC(=O)N4)ccn2n1 > (16) -15.5 > (16) 425.49 > (16) 3.97 > (16) 94.5 > (16) 0.505 > (16) 0 > (16) 13 > (16) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497915857a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.0940 119.7640 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 119.4730 7.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6250 119.0950 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 119.9270 6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3270 121.1950 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1750 121.9800 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 121.5060 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9520 122.2590 7.0670 F 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 120.2670 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 119.4820 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.6340 8.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.4630 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.1780 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 120.0120 11.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 120.1030 12.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.3590 12.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.5380 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.7710 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.6930 11.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.9520 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.2370 10.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 121.7000 10.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 122.9720 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9660 123.8640 10.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 123.3840 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 122.2860 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 122.0120 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.4940 13.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 119.9750 14.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 119.9390 15.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.8380 16.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9550 14.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (17) 52_2H42_II260802140919497915857a > (17) CC(Cc1ccc(F)cc1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (17) -15.4 > (17) 431.47 > (17) 3.87 > (17) 94.5 > (17) 0.5 > (17) 0 > (17) 15 > (17) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497975093a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0850 123.9700 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 123.0410 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.4400 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.3050 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3420 122.0000 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.7140 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4570 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0450 120.3870 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.5670 8.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1310 119.2800 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 119.0310 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 120.1580 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 119.0620 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 121.4660 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5670 122.8090 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 123.5790 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 122.9960 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 121.6560 5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.8810 6.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.1890 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 120.0320 11.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.0690 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.2790 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.3760 13.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 119.9040 14.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 119.8830 14.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.7770 15.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9220 13.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.6300 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 119.9190 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 121.2440 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.7340 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 11 1 0 19 14 1 0 28 22 1 0 M END > (18) 52_2H42_II260802140919497975093a > (18) Nc1nc2cc(-c3c(C(CC4CC4)c4ccccn4)ccc4c3OCC(=O)N4)ccn2n1 > (18) -15.4 > (18) 426.48 > (18) 3.64 > (18) 107.4 > (18) 0.505 > (18) 0 > (18) 14 > (18) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907061b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0410 117.8860 6.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3390 119.2590 6.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 119.8330 7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 119.2440 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 120.5190 8.3780 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7230 121.5050 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9570 121.0960 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7670 122.0000 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3590 123.3200 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 123.7440 6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 122.8450 7.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 120.3760 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 120.1760 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0460 120.0160 11.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1830 120.0630 12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.2680 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.4170 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.6270 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8780 119.5080 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5590 119.7540 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 121.0640 10.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.5250 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 122.8390 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0440 123.7460 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 123.2670 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 122.1460 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.8850 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.2840 13.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.3710 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.9680 14.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.7820 16.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.8820 13.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 2 1 M END > (19) 52_2H42_II260802140919497907061b > (19) C[NH+](C)CC(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (19) -15.3 > (19) 429.5 > (19) 1.59 > (19) 99.0 > (19) 0.448 > (19) 1 > (19) 16 > (19) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909464a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.4330 120.3670 7.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 119.0660 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4970 119.1470 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7930 119.4670 7.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9110 119.5730 6.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 120.7440 5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2480 120.7040 4.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 121.9090 6.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2630 121.9220 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 123.2700 8.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.6950 8.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1050 120.4870 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 120.3060 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 120.0810 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 120.0380 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.2180 11.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.4460 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.6310 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8420 119.5090 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5210 119.7490 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 121.0580 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 121.5090 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 122.8210 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9630 123.7160 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 123.2660 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 122.1520 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.9030 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.1250 13.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2370 14.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.8110 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5640 15.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.7880 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (20) 52_2H42_II260802140919497909464a > (20) CCCC1NC(=O)N=C(C)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (20) -15.3 > (20) 433.47 > (20) 2.75 > (20) 136.0 > (20) 0.579 > (20) 0 > (20) 13 > (20) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123867a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9920 123.8410 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 122.9120 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 123.3150 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 122.1790 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 121.8780 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 120.5910 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 120.3330 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 120.2020 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.3340 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 119.2670 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2270 119.4120 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4070 120.6250 5.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 121.6760 6.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 121.5140 7.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2170 122.5610 8.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 123.5270 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 123.1000 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9750 124.0690 6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3270 123.4880 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.9430 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 119.8140 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9510 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2090 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.2910 13.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.5170 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.0050 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8410 15.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.8000 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 119.5010 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 119.7880 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.1140 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.6040 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (21) 52_2H42_II2608021409194979123867a > (21) Nc1nc2cc(-c3c(-c4cccnc4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (21) -15.3 > (21) 428.45 > (21) 3.16 > (21) 116.7 > (21) 0.501 > (21) 0 > (21) 14 > (21) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132054a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0130 123.6770 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 122.7700 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 123.1880 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9460 122.0710 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3370 121.7950 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7920 120.5240 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.2980 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.0770 9.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.0960 8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 119.1700 7.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 121.3230 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 121.0700 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1950 121.6900 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 120.5430 6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 119.7170 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 122.3450 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 122.0320 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 123.5180 6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3480 123.5120 7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8030 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 119.7820 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 120.0140 12.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.2660 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 120.5410 13.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.1580 14.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.1350 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.1630 15.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.0100 13.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 119.4290 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.6910 10.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 121.0010 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 121.4640 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 12 1 0 19 16 1 0 28 22 1 0 M END > (22) 52_2H42_II2608021409194979132054a > (22) Nc1nc2cc(-c3c(C(=O)C(C4CCC4)C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (22) -15.3 > (22) 431.5 > (22) 3.71 > (22) 111.6 > (22) 0.596 > (22) 0 > (22) 15 > (22) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955457a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.7710 121.2420 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.4910 8.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2650 119.1770 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 119.1330 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 120.4970 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 120.7310 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 121.7110 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5790 120.1830 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 120.2600 9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5590 120.0270 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 119.8180 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.8540 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 120.0910 11.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.2870 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 120.5320 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9000 119.4350 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5910 119.7130 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 121.0380 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 121.5200 10.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1160 122.8310 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1660 123.7570 10.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 123.2410 10.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 122.1070 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 121.8150 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.0900 12.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.2050 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.7270 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.5030 15.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.6290 13.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (23) 52_2H42_II260802140919497955457a > (23) CC(CCC=C1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (23) -15.3 > (23) 389.46 > (23) 3.91 > (23) 94.5 > (23) 0.645 > (23) 0 > (23) 12 > (23) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497996837a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9130 123.7760 7.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6490 122.9800 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 123.7930 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4190 123.0730 8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 121.8420 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 121.9280 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6570 120.8050 5.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5830 119.6090 6.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 119.5450 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.6100 8.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1740 120.3990 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 120.0900 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 119.8620 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 119.9390 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.2350 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.4620 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8690 120.7480 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.6870 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 120.0040 10.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1920 121.3340 10.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 121.8530 10.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1690 123.1520 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2370 124.1000 10.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 123.5170 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 122.3690 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4630 122.0350 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 120.2580 13.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.3510 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.8130 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.5610 15.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.6860 13.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (24) 52_2H42_II260802140919497996837a > (24) CCCCc1ccncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (24) -15.3 > (24) 414.47 > (24) 3.71 > (24) 107.4 > (24) 0.515 > (24) 0 > (24) 13 > (24) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999097a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.2270 124.9360 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 123.5920 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0570 122.4720 5.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4630 121.2170 5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 120.0290 4.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 121.0980 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 122.2100 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 122.0670 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.6250 8.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.4530 9.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.2330 9.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 120.0440 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.0770 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.2900 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.4740 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6720 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 119.5550 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 119.7900 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.0860 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 121.5250 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 122.8300 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 123.7160 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 123.2720 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8450 122.1720 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.9250 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.2710 13.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.4270 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.9630 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 119.7480 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 119.8660 13.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 123.4550 6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (25) 52_2H42_II260802140919497999097a > (25) Cc1cc(C)cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (25) -15.3 > (25) 413.48 > (25) 3.71 > (25) 94.5 > (25) 0.532 > (25) 0 > (25) 14 > (25) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999097b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.7740 120.0970 4.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 121.2790 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0120 122.4860 5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5980 123.5880 5.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3820 124.8670 5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 123.4610 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 122.2560 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 122.1300 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.6820 8.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.4600 9.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.2180 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 119.9840 11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.9920 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.2260 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 120.4560 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5670 120.6760 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.5760 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 119.8300 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.1300 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5920 121.5870 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 122.8860 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7620 123.7850 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 123.3070 10.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 122.1990 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0940 121.9320 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6920 120.1840 13.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.2930 14.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 119.8050 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 119.5500 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 119.7350 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 121.1680 6.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (26) 52_2H42_II260802140919497999097b > (26) Cc1cc(C)cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (26) -15.3 > (26) 413.48 > (26) 3.71 > (26) 94.5 > (26) 0.532 > (26) 0 > (26) 14 > (26) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119461a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.8480 122.6410 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 123.2610 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 122.3430 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 122.1840 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.6990 7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.4200 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.2060 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9570 119.9620 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 119.9330 12.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.1360 11.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.3750 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.5590 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8090 119.4160 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.6340 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 120.9400 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7160 121.3650 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 122.6830 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8610 123.5640 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.1520 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.0500 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 121.8220 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.0570 12.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.1740 14.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.7110 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.4520 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.6700 13.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 119.7330 6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 118.8500 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2710 120.1260 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (27) 52_2H42_II2608021409194979119461a > (27) CCCCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (27) -15.2 > (27) 391.48 > (27) 3.92 > (27) 94.5 > (27) 0.687 > (27) 0 > (27) 12 > (27) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497912999a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2080 119.1030 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 119.5850 6.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2290 120.0980 7.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2200 120.4880 8.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.3710 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 120.1650 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 120.0570 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 120.1510 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.3620 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 120.4850 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5340 120.7440 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 119.6540 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 119.9320 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 121.2510 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5730 121.7330 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 123.0400 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 123.9630 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 123.4430 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 122.3140 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 122.0200 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.5200 13.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.0530 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.0640 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 120.0150 15.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 120.0610 13.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 121.3280 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4880 122.6100 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 123.7640 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 123.6600 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0260 122.4040 5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3320 121.2300 6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0090 119.9060 5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (28) 52_2H42_II260802140919497912999a > (28) COC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1C > (28) -15.2 > (28) 429.48 > (28) 3.55 > (28) 103.8 > (28) 0.503 > (28) 0 > (28) 16 > (28) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933229a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.2800 120.7090 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6190 121.9620 5.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3270 122.0370 6.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5460 120.9380 6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 121.1130 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3990 119.9270 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.3170 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.1830 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.8960 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 119.7360 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 119.8660 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.1470 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 120.3030 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.5790 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 119.5020 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 119.8060 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 121.1400 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 121.6480 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 122.9550 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9920 123.9000 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 123.3400 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 122.1930 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.8730 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.2240 13.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.4030 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.8710 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.6790 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.6810 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 122.4060 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 123.5050 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7860 123.3320 6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6000 124.5330 5.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (29) 52_2H42_II260802140919497933229a > (29) COc1cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccc1C > (29) -15.2 > (29) 429.48 > (29) 3.41 > (29) 103.8 > (29) 0.504 > (29) 0 > (29) 12 > (29) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943346a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5120 121.2020 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 122.1050 6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 121.7120 7.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9040 122.7090 8.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.3310 8.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 120.1880 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.9270 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.8070 11.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1890 119.9460 12.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.1930 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.3100 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 120.5250 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9030 119.3990 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 119.6390 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 120.9490 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 121.3930 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 122.7060 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0110 123.6010 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 123.1560 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 122.0450 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3620 121.7950 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.2680 13.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.4930 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.9990 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.8430 15.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.8020 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 121.8270 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 123.0560 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1190 123.1360 5.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7080 121.9860 5.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0910 120.7530 5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 120.6750 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (30) 52_2H42_II260802140919497943346a > (30) CCC(O)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (30) -15.2 > (30) 429.48 > (30) 3.15 > (30) 114.8 > (30) 0.449 > (30) 0 > (30) 12 > (30) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497972973a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7790 123.9050 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 123.0160 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 123.4450 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 122.3440 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1110 122.0860 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 120.8140 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.5920 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.6950 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 121.0460 8.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9810 122.0300 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 121.4120 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 120.1370 5.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 119.1680 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 119.8040 7.5610 N 0 0 2 0 0 0 0 0 0 0 0 0 28.6050 120.0510 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5060 120.8990 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 120.1970 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 120.9100 6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 121.9630 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 120.4840 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 120.1590 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 120.0550 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.2730 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.1370 13.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.1480 14.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.6710 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.3310 15.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.7080 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 119.7080 11.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 119.9630 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 121.2680 10.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 121.7180 10.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 16 1 0 28 22 1 0 M CHG 1 14 1 M END > (31) 52_2H42_II260802140919497972973a > (31) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (31) -15.2 > (31) 433.54 > (31) 2.22 > (31) 99.0 > (31) 0.586 > (31) 1 > (31) 15 > (31) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497981197a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1620 124.0430 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.0960 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.4690 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 122.3240 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4080 121.9930 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.7010 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.4170 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1290 120.2880 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.4460 8.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5910 121.5290 7.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2750 122.8860 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 123.9100 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1160 123.6000 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4500 122.2680 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 121.2410 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 119.0510 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 119.2090 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 120.1380 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3730 120.9070 7.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.9500 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 119.7830 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.9500 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.2630 12.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.3680 13.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.5520 14.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 119.9900 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.8040 15.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7670 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.6370 10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.9520 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 121.2820 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 121.8010 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (32) 52_2H42_II260802140919497981197a > (32) Nc1nc2cc(-c3c(C4(c5ccccc5)CCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (32) -15.2 > (32) 427.46 > (32) 3.36 > (32) 103.8 > (32) 0.52 > (32) 0 > (32) 15 > (32) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497986074b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.5610 123.9830 4.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 123.4150 5.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4460 124.2280 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 123.7050 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 122.3580 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 121.8320 7.2900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3920 121.9850 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.4000 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 120.2800 9.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 120.0810 9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 119.9380 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.0170 11.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.2400 11.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.3750 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9050 120.6380 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 119.5890 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 119.8760 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 121.1640 10.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9430 121.6500 10.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 122.9200 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1550 123.8320 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.2930 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0690 122.1850 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 121.8800 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.2840 12.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.4870 14.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 120.0080 14.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8310 15.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.8530 13.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 121.5530 5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9650 122.0770 5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 2 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (33) 52_2H42_II260802140919497986074b > (33) Cc1ccc(C(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (33) -15.2 > (33) 413.48 > (33) 3.96 > (33) 94.5 > (33) 0.528 > (33) 0 > (33) 11 > (33) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021428031315129340a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8150 122.4930 16.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.9890 16.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.2040 15.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8550 120.8430 14.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.5130 12.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.7530 11.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.4750 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 120.7120 9.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2240 121.1350 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2430 121.2840 7.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 120.9740 7.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3660 120.6230 9.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2530 120.3050 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 119.9950 9.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 120.9840 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 120.9710 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 119.9670 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 119.7840 11.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 119.2820 11.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 118.2910 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5700 118.7190 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3800 119.9270 9.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1960 120.8960 8.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0020 122.0540 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7160 122.4120 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5280 123.5410 6.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6250 124.3090 5.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9100 123.9510 6.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0990 122.8240 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0140 12.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.7750 14.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9340 15.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.7870 16.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 3 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 24 1 0 16 11 1 0 M CHG 1 14 1 M END > (34) 52_2H42_II2608021428031315129340a > (34) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(NCCC#Cc3ccccc3)c2NC1=O > (34) -15.2 > (34) 442.54 > (34) 2.59 > (34) 84.8 > (34) 0.419 > (34) 1 > (34) 16 > (34) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802142803131530733a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4940 122.4350 15.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.9890 16.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.2000 14.8180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8740 120.8750 13.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.5030 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.8120 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.5610 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 120.8670 8.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 121.6520 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 121.7330 6.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 120.9730 7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 120.4450 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4700 119.6040 9.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1560 119.7580 8.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 119.7080 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1520 120.8500 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 119.9610 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.6160 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7380 118.9890 11.2390 N 0 0 1 0 0 0 0 0 0 0 0 0 33.7250 117.5400 11.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9420 117.3710 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4050 118.6330 9.9440 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3810 119.6730 9.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8990 120.3060 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4690 121.6390 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9640 122.1970 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8950 121.4350 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3440 120.1160 5.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8500 119.5540 6.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7960 119.9240 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.7190 13.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.9520 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.8670 15.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 22 19 1 0 29 24 1 0 16 11 1 0 M CHG 2 14 1 19 1 M END > (35) 52_2H42_II260802142803131530733a > (35) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc([NH+]3CCC3Cc3ccccc3)c2NC1=O > (35) -15.2 > (35) 445.57 > (35) 1.27 > (35) 77.2 > (35) 0.554 > (35) 2 > (35) 13 > (35) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497900583a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.9940 121.7300 5.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 120.9450 6.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7300 120.7670 6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3840 119.6000 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7320 119.3850 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4470 120.3310 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8150 121.4910 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4650 121.7080 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5040 121.5440 7.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6090 122.5880 7.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.4740 8.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 120.2950 9.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 120.0290 10.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 119.8400 11.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 119.9180 12.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.1730 12.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.3480 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8110 120.5920 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 119.4930 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 119.7720 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.0990 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 121.5830 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0600 122.8940 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 123.8210 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.3040 10.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.1690 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3910 121.8770 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.2070 13.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.3250 14.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 119.8380 14.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.6260 16.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.7090 13.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (36) 52_2H42_II260802140919497900583a > (36) CC(c1ccccc1)C(O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (36) -15.1 > (36) 429.48 > (36) 3.02 > (36) 114.8 > (36) 0.449 > (36) 0 > (36) 14 > (36) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907901a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9690 122.4080 5.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5930 123.2130 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2360 122.5560 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 124.6350 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 123.3420 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 122.6150 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 121.3370 7.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 121.2140 6.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6680 119.9730 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 119.3100 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.2140 8.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 120.0730 9.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 119.8200 9.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 119.6670 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 119.7830 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.0570 11.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.2110 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8280 120.5110 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8160 119.4570 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 119.7900 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 121.1320 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 121.6690 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1690 122.9710 10.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2570 123.9360 10.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 123.3250 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 122.1640 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 121.8120 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.1320 12.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.3080 14.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 119.7870 14.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.5960 15.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 119.6030 13.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (37) 52_2H42_II260802140919497907901a > (37) CC(C)(C)CCn1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (37) -15.1 > (37) 431.5 > (37) 3.61 > (37) 112.4 > (37) 0.51 > (37) 0 > (37) 14 > (37) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102229a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.3750 119.0670 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 119.0350 6.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 119.0650 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8610 120.3680 8.2050 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5510 121.5320 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 122.8380 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 123.9470 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3100 123.5240 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 122.0640 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 121.1620 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 120.3010 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 120.0790 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0440 119.9800 11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 120.0840 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.2900 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.4060 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.6350 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.5310 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 119.7910 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 121.1050 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 121.5960 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 122.9070 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1310 123.8360 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 123.3080 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 122.1720 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 121.8900 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.4380 13.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.0210 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 120.0220 14.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.9820 15.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 120.0030 13.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (38) 52_2H42_II2608021409194979102229a > (38) C[NH2+]CC(C1=CCCC=C1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (38) -15.1 > (38) 417.49 > (38) 1.86 > (38) 111.2 > (38) 0.587 > (38) 1 > (38) 15 > (38) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119264a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.6080 122.8480 4.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5700 122.2150 5.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 123.0480 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 122.5410 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 123.5060 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 121.1560 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.5020 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0830 120.2740 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.9640 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.7910 11.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 119.9490 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.2700 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.4270 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.7010 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.6080 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 119.8890 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 121.2130 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 121.7160 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0740 123.0200 10.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1620 123.9600 10.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 123.4190 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.2830 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3630 121.9860 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.3980 13.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.5330 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9690 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.7690 15.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.7580 13.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.3270 6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3430 120.8230 5.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1440 119.9180 4.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5400 119.6200 3.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 1 M END > (39) 52_2H42_II2608021409194979119264a > (39) Cc1cc(C)c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1C[NH3+] > (39) -15.1 > (39) 429.5 > (39) 2.26 > (39) 122.2 > (39) 0.459 > (39) 1 > (39) 14 > (39) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135616a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.6480 124.3040 6.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 122.9640 6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3100 121.9520 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 120.6860 5.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 120.4460 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 121.4360 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 122.6950 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.9300 8.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0180 120.6430 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 120.4420 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.1580 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.0710 12.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.2550 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.5280 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6990 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5540 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.7640 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 121.0650 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 121.4820 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.8010 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 123.6750 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.2770 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 122.1800 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.9600 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 120.1270 13.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.1470 14.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.7350 14.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 119.4460 15.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.7710 13.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 119.6540 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0820 119.1680 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 7 2 1 0 14 9 1 0 24 15 2 0 31 5 1 0 29 12 1 0 23 18 1 0 M END > (40) 52_2H42_II2608021409194979135616a > (40) Cc1ccc2c(c1)C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CC2 > (40) -15.1 > (40) 411.47 > (40) 3.7 > (40) 94.5 > (40) 0.525 > (40) 0 > (40) 14 > (40) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929874a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.9350 119.7720 7.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.9820 8.3410 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1690 122.0110 7.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 121.7370 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 122.1670 5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2550 123.4250 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5460 123.8040 5.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4030 122.9670 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5750 123.3220 4.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8630 121.7080 4.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5760 121.3040 4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8810 120.6110 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 120.3740 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 120.0580 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.9840 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.2140 12.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.5210 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6060 120.7480 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.6440 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 119.9050 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 121.2210 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 121.6900 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 122.9960 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8520 123.9100 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 123.4220 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 122.2990 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 122.0230 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8320 120.0940 13.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.1540 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.6500 14.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.3210 15.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.6510 13.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 9 -1 M END > (41) 52_2H42_II260802140919497929874a > (41) CC(CCc1ccc([O-])cc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (41) -15.1 > (41) 428.47 > (41) 3.12 > (41) 117.6 > (41) 0.504 > (41) -1 > (41) 13 > (41) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960321a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8320 123.6930 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 122.7830 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.2140 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 122.0920 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.8200 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 120.5440 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.3190 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.2820 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.4410 8.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 120.5110 7.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2920 119.9940 6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4330 121.4790 6.2770 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6800 122.2430 5.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 123.5850 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9700 124.3300 5.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9800 123.7460 5.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8570 122.4220 4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 121.6840 5.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 120.0480 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 119.8680 11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.9260 12.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 120.1530 12.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 120.1740 13.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3680 120.2820 14.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.8330 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.6330 15.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.7270 13.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6230 119.4330 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 119.6920 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 121.0090 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 121.4730 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 10 1 0 18 13 1 0 27 21 1 0 M END > (42) 52_2H42_II260802140919497960321a > (42) Nc1nc2cc(-c3c(CC4CC4c4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (42) -15.1 > (42) 411.47 > (42) 3.66 > (42) 94.5 > (42) 0.534 > (42) 0 > (42) 14 > (42) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961122a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0390 124.2740 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7390 123.6510 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5000 122.2330 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 121.4320 6.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0220 120.1810 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.5260 8.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6460 119.5140 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 120.1630 7.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1560 120.3510 9.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 120.0520 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 119.8830 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9910 12.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.2420 12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.4040 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8000 120.5710 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 119.4360 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5430 119.6560 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 120.9550 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 121.4030 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 122.7170 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9730 123.6090 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 123.1630 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9270 122.0490 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8120 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.2560 13.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.4750 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.9640 14.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 119.7650 15.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.8000 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 121.9540 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 122.1740 6.3190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2000 121.6670 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 31 32 1 6 31 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (43) 52_2H42_II260802140919497961122a > (43) CCCC1CC(C[NH3+])(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1C > (43) -15.1 > (43) 435.55 > (43) 2.64 > (43) 122.2 > (43) 0.569 > (43) 1 > (43) 15 > (43) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996971a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.1940 119.4290 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 119.0520 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 119.0200 7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.3490 8.2270 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4660 121.4100 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 121.0280 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 122.0120 5.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 123.3330 5.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 123.6860 6.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 122.7790 7.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2210 120.1860 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.9360 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0910 119.8010 11.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.9120 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.1700 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.3180 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9170 120.6290 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 119.5750 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6210 119.9080 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 121.2480 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 121.7840 10.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2600 123.0850 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3450 124.0490 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5550 123.4390 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1740 122.2800 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 121.9310 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.3470 13.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 119.8760 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 119.8200 14.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7420 15.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 119.7930 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (44) 52_2H42_II260802140919497996971a > (44) CCCC(c1ccncc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (44) -15.1 > (44) 414.47 > (44) 3.64 > (44) 107.4 > (44) 0.516 > (44) 0 > (44) 15 > (44) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996971b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.6990 120.6580 7.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 119.3070 7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 119.4090 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.7020 8.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2520 121.5150 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.8630 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 121.6250 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9810 122.9730 5.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 123.5870 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2690 122.9140 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 120.4630 9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 120.2600 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 120.0590 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.0540 12.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.2610 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4760 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.7300 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.6550 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.9320 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 121.2360 10.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.7220 10.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 123.0050 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9600 123.9180 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 123.4040 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.2850 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 121.9910 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.3240 13.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 119.7880 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.7810 14.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.6460 15.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.8690 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (45) 52_2H42_II260802140919497996971b > (45) CCCC(c1ccncc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (45) -15.1 > (45) 414.47 > (45) 3.64 > (45) 107.4 > (45) 0.516 > (45) 0 > (45) 14 > (45) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823379070a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.9250 122.3920 15.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6420 120.8950 15.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.1850 14.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6970 120.7470 13.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.4830 12.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 120.6540 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.4660 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 120.7700 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 121.5650 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0680 121.6320 6.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0930 120.9130 7.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 120.3040 8.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4860 119.4170 9.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 119.8310 8.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 120.9080 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 120.8850 6.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 120.0760 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.7980 8.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 120.6990 8.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6050 121.9800 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6810 122.7710 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4380 124.0620 6.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5820 124.0270 5.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1640 125.0640 6.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9780 122.2890 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1880 121.0360 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1070 120.2230 8.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4010 118.8620 9.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.9430 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.1440 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.0500 13.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 120.1900 14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.2230 15.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 24 -1 M END > (46) 52_2H42_II260802143321823379070a > (46) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C(=O)[O-])ccc3C)cc2NC1=O > (46) -15.1 > (46) 446.51 > (46) 1.0 > (46) 112.9 > (46) 0.607 > (46) 0 > (46) 16 > (46) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260807195421470300285a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.5630 121.3070 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3270 122.0680 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3060 122.6820 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0790 123.4650 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 122.7920 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 121.3590 7.3160 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3430 121.2030 5.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.7270 5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6240 119.3870 6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 119.1970 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.5410 8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0660 120.4020 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 120.1960 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 120.0780 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.1610 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.3650 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.4910 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.7130 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.6100 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 119.8750 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.1940 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 121.6780 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 122.9890 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0230 123.9130 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 123.3970 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2630 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 121.9810 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.4900 13.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.1510 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.0940 14.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.0310 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 120.0640 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (47) 52_2H42_II260807195421470300285a > (47) CC#CCC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (47) -15.1 > (47) 431.52 > (47) 1.83 > (47) 99.0 > (47) 0.548 > (47) 1 > (47) 15 > (47) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902501a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.7010 120.4710 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 121.1130 6.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5670 121.4540 6.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2490 122.4380 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 122.8370 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7540 122.1210 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0750 122.4940 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3450 123.5770 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2940 124.2780 6.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 123.9040 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.0260 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 120.0600 9.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 119.7590 9.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 119.7480 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 120.0140 11.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 120.2920 11.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.3160 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.5820 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5850 119.5110 10.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 119.8050 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 121.1220 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5970 121.6180 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 122.9100 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8460 123.8400 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.3030 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 122.1700 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 121.8630 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.5980 12.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.2210 14.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 120.1740 14.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.2060 15.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.0180 13.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (48) 52_2H42_II260802140919497902501a > (48) CC(O)(Cc1ccccc1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (48) -15.0 > (48) 429.48 > (48) 2.85 > (48) 114.8 > (48) 0.449 > (48) 0 > (48) 14 > (48) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903528a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 31.9370 123.3200 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 122.2030 6.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1760 120.8430 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 120.1110 7.3480 N 0 0 2 0 0 0 0 0 0 0 0 0 29.8730 118.9490 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4880 119.4120 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 119.7850 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.2600 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 121.0240 8.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.6810 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.4700 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8590 120.1570 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.0620 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 120.2740 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.5830 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6160 120.7770 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 119.6400 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 119.8630 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 121.1680 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.5960 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 122.9100 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8110 123.7890 10.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.3690 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2710 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 122.0410 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.1400 13.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.1540 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.6910 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.3600 15.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.7270 13.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 3 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (49) 52_2H42_II260802140919497903528a > (49) C#CC[NH+](CC#CC)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (49) -15.0 > (49) 401.45 > (49) 0.35 > (49) 99.0 > (49) 0.536 > (49) 1 > (49) 14 > (49) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100160a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.5360 121.5060 3.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5090 120.9550 4.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8020 120.0890 5.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5620 119.8440 6.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 120.5880 5.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2230 120.4990 5.9630 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6180 121.8750 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 122.0520 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.6520 8.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0020 120.4300 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 120.2440 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 120.0310 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.0100 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.1970 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.4070 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.5920 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.4550 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 119.6780 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9640 120.9840 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.4140 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 122.7300 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8300 123.6130 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 123.1950 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 122.0900 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.8570 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.1300 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.2570 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 119.8200 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.5820 15.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7730 13.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 119.6820 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1820 121.2890 4.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 5 32 2 0 32 2 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (50) 52_2H42_II2608021409194979100160a > (50) Cc1noc(C2CCC(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2)n1 > (50) -15.0 > (50) 431.46 > (50) 3.05 > (50) 133.5 > (50) 0.506 > (50) 0 > (50) 13 > (50) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979104319a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.6030 120.5890 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 119.9290 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0490 120.9050 8.0070 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3740 120.6080 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 120.2500 9.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 119.9770 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.0250 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.3110 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.5820 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0000 120.7150 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 119.5560 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 119.7290 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 121.0080 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 121.3850 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 122.7040 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0210 123.5460 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 123.2100 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 122.1390 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4670 121.9590 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.2520 12.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.3920 14.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.8380 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.5610 15.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 119.7360 13.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 122.3580 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8080 123.3340 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 123.0400 6.3970 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8980 123.8530 6.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8340 123.2890 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1120 121.5940 6.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1560 120.7510 5.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 120.5530 7.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 28 29 1 0 27 30 1 0 30 31 1 6 32 31 1 6 32 3 1 0 9 4 1 0 19 10 2 0 32 30 1 0 24 7 1 0 18 13 1 0 M END > (51) 52_2H42_II2608021409194979104319a > (51) CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC(OC)C2OC21 > (51) -15.0 > (51) 435.48 > (51) 2.53 > (51) 116.3 > (51) 0.605 > (51) 0 > (51) 14 > (51) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497912865a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1320 123.4920 4.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9700 123.0680 5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4170 123.9490 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 123.5660 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 122.3000 7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 121.8780 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.3850 8.3270 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2620 119.6650 7.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.3090 6.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.2260 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.9760 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.8230 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 119.9330 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.1890 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.3350 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.5850 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5020 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.7800 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.0930 10.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 121.5730 10.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 122.8660 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9800 123.7830 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 123.2720 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 122.1510 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2810 121.8610 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.2550 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.4410 14.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.9340 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.7510 15.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.7600 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 121.4260 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3850 121.8100 5.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (52) 52_2H42_II260802140919497912865a > (52) Cc1ccc(CC(CO)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (52) -15.0 > (52) 429.48 > (52) 2.94 > (52) 114.8 > (52) 0.449 > (52) 0 > (52) 14 > (52) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137408a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0870 123.8640 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 122.9380 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 123.3420 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 122.2100 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 121.9150 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8090 120.6310 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2690 120.3790 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 120.3160 9.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.5040 8.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6090 121.6210 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3590 122.9690 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 124.0050 7.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1570 123.7160 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4200 122.3950 5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 121.3580 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2710 120.7880 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 120.2830 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0490 119.1470 6.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 119.1190 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 120.0720 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 119.8810 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1830 119.9420 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.1900 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.2020 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.3770 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.8670 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.6520 15.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.7300 13.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8310 119.5420 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 119.8250 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 121.1480 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.6350 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (53) 52_2H42_II2608021409194979137408a > (53) Nc1nc2cc(-c3c(C4(c5ccccc5)CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (53) -15.0 > (53) 427.46 > (53) 3.02 > (53) 103.8 > (53) 0.521 > (53) 0 > (53) 15 > (53) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921877a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.6750 121.6240 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 121.4090 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 122.7510 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.4060 8.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.3050 9.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.0840 9.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 120.0030 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.1320 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.3540 12.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2050 120.4530 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.7000 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7750 119.6010 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 119.8790 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.2040 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 121.6860 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9930 122.9950 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0430 123.9200 10.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 123.4070 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9380 122.2750 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.9850 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5350 13.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.1530 14.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 120.1170 14.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.0800 15.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 120.0630 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.7350 6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 121.6270 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4970 121.1560 6.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7790 121.7010 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9990 121.2540 4.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8320 120.8120 4.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6070 121.6540 4.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 27 1 0 25 8 1 0 19 14 1 0 M END > (54) 52_2H42_II260802140919497921877a > (54) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)CC1CCOCC1 > (54) -15.0 > (54) 435.53 > (54) 3.69 > (54) 103.8 > (54) 0.633 > (54) 0 > (54) 14 > (54) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497925419a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5030 121.8250 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 121.4930 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 122.7010 8.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 121.1940 6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2530 121.9400 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1920 121.4830 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3630 122.2030 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5590 123.3660 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6760 123.8450 6.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5460 123.1260 5.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.2200 8.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9520 120.1440 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.9470 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 119.8520 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 119.9770 12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2000 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.2870 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.5540 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6770 119.4780 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 119.7770 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.1070 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.6100 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 122.9170 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0090 123.8580 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 123.3040 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 122.1610 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2700 121.8450 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.2890 13.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.5380 14.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.0650 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.9320 15.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8610 13.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (55) 52_2H42_II260802140919497925419a > (55) CC(C)(Cc1cccnc1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (55) -15.0 > (55) 428.5 > (55) 3.52 > (55) 107.4 > (55) 0.504 > (55) 0 > (55) 11 > (55) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934094a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.5920 123.4630 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6180 124.1710 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 123.2380 5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 122.5350 5.9370 N 0 0 2 0 0 0 0 0 0 0 0 0 32.9270 121.4520 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.5800 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 121.3270 7.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6930 120.6720 8.4020 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9820 119.5270 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 120.4460 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.2400 10.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 120.0330 11.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0330 12.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.2280 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4240 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.5920 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 119.4570 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.6770 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 120.9750 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.4140 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8620 122.7270 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8740 123.6130 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 123.1810 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 122.0730 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.8360 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.1690 13.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.3240 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.8720 14.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 119.6370 16.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.8060 13.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 122.8030 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8010 123.5090 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (56) 52_2H42_II260802140919497934094a > (56) CCC[NH+]1CCC(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (56) -15.0 > (56) 435.55 > (56) 2.12 > (56) 99.0 > (56) 0.57 > (56) 1 > (56) 14 > (56) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950439a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6860 125.1430 5.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5270 124.2980 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7450 123.0360 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2510 122.0380 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5180 120.8730 5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 120.6950 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 121.6850 6.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 121.4990 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1080 8.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.0730 9.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 119.8080 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 119.7450 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 119.9520 11.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.2150 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.2640 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 120.5300 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6110 119.4460 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 119.7400 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8900 121.0700 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6330 121.5690 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.8770 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9020 123.8120 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 123.2690 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 122.1300 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1820 121.8210 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.3770 12.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.6100 14.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 120.1280 14.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.0280 15.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.8690 13.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 122.8510 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (57) 52_2H42_II260802140919497950439a > (57) CCc1cccc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (57) -15.0 > (57) 413.48 > (57) 3.66 > (57) 94.5 > (57) 0.521 > (57) 0 > (57) 13 > (57) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497956726a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 27.9010 118.6480 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 119.9050 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9520 121.1720 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 119.8520 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 118.8180 7.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 121.0830 8.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0700 120.7190 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.4940 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 120.1540 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.0440 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.2720 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.6120 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.8380 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 119.7280 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.9880 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 121.3080 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 121.7740 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 123.0890 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9860 124.0010 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 123.5160 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 122.3910 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 122.1170 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1210 13.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.1230 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 119.6360 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.2850 15.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.6800 13.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5270 122.0020 7.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3420 123.4750 7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4890 121.8580 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 6 28 29 1 0 28 30 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (58) 52_2H42_II260802140919497956726a > (58) CC(C)C(=O)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (58) -15.0 > (58) 407.47 > (58) 3.27 > (58) 111.6 > (58) 0.671 > (58) 0 > (58) 14 > (58) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497993375a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.6570 123.6270 5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 122.5370 5.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 121.1880 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3980 120.1290 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 120.4370 6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 121.7750 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 122.8860 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 124.0890 6.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 121.8120 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.3930 8.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0270 120.2620 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.0240 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.8760 11.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9650 12.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.1890 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.3310 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7000 120.5320 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 119.4030 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 119.6380 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 120.9500 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 121.3900 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 122.7060 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8820 123.6010 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 123.1600 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.0500 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 121.8030 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2160 13.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.4440 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 119.9530 14.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.7740 15.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.7940 13.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 119.4850 7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 7 2 1 0 16 11 1 0 26 17 2 0 32 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 8 -1 M END > (59) 52_2H42_II260802140919497993375a > (59) Cc1ccc2c(c1[O-])CC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (59) -15.0 > (59) 426.46 > (59) 2.57 > (59) 117.6 > (59) 0.509 > (59) -1 > (59) 13 > (59) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999360a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.6440 121.2800 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8920 121.7190 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0820 121.2950 6.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 121.0740 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.0770 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.0450 9.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1770 119.8110 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.7970 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 120.0090 11.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.2460 11.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.2790 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.5450 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5990 119.4650 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 119.7600 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 121.0850 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.5820 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.8860 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8800 123.8210 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 123.2770 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 122.1390 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1590 121.8290 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.5090 12.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.1900 14.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1410 14.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.1620 15.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 120.0050 13.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5150 120.5260 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 121.7490 5.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 122.7160 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 122.4270 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (60) 52_2H42_II260802140919497999360a > (60) C=CCC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (60) -15.0 > (60) 403.49 > (60) 3.99 > (60) 94.5 > (60) 0.628 > (60) 0 > (60) 14 > (60) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300466a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7650 124.0530 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 123.1450 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 123.5600 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6840 122.4420 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 122.1660 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5190 120.8850 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.6460 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.7200 9.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 121.0540 8.1570 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9230 121.9560 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 121.2430 6.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 119.9710 5.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 119.0780 6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6430 119.8070 7.4020 N 0 0 2 0 0 0 0 0 0 0 0 0 28.4160 120.0910 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3330 120.9300 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 120.1780 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4610 120.7840 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 121.9020 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.4950 9.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.1850 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 120.1090 12.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.3420 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.2350 13.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2600 14.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.7680 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.4410 15.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7770 13.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 119.7840 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2360 120.0530 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 121.3710 10.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 121.8400 10.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 16 1 0 28 22 1 0 M CHG 1 14 1 M END > (61) 52_2H42_II260807195421470300466a > (61) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (61) -15.0 > (61) 433.54 > (61) 2.22 > (61) 99.0 > (61) 0.586 > (61) 1 > (61) 15 > (61) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904931a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.1960 121.3250 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 121.3100 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 122.6870 8.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.1680 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.1380 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.8310 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.7960 11.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.0430 12.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.3180 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.3620 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.6010 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5130 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 119.7870 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.0980 10.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.5730 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0080 122.8690 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0670 123.7900 10.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 123.2770 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9440 122.1580 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8690 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.6020 13.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.2090 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 120.1580 15.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.1700 16.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 120.0240 13.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 121.1170 7.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5930 121.8380 7.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9260 121.6390 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3060 120.7230 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5160 120.5560 6.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2360 120.0100 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 120.1930 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 10 5 1 0 20 11 2 0 32 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 30 -1 M END > (62) 52_2H42_II260802140919497904931a > (62) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccc([O-])cc1 > (62) -14.9 > (62) 428.47 > (62) 2.9 > (62) 117.6 > (62) 0.516 > (62) -1 > (62) 14 > (62) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907901b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5500 121.9510 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 123.2340 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 124.4470 7.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 123.1820 5.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 123.3240 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 122.7920 7.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 121.6340 7.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 121.6050 6.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5700 120.4640 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 119.7800 7.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.5600 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1100 120.3530 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 120.1020 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 119.8880 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 119.9400 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.2090 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.4240 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 120.7180 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 119.6620 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 119.9890 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 121.3270 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 121.8570 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1410 123.1590 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2220 124.1190 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 123.5160 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.3600 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 122.0140 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.2210 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.3370 14.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.8180 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.5740 15.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.6990 13.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (63) 52_2H42_II260802140919497907901b > (63) CC(C)(C)CCn1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (63) -14.9 > (63) 431.5 > (63) 3.61 > (63) 112.4 > (63) 0.51 > (63) 0 > (63) 13 > (63) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104242a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.4670 123.3650 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 123.7230 7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2230 122.9690 8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 121.6890 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 121.5940 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4560 120.4950 5.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3950 119.4330 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 118.2060 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 119.4080 8.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.5300 8.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.3930 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 120.2060 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.0740 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.1480 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.3460 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.4630 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 120.6830 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5740 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 119.8260 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 121.1370 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.5960 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 122.9050 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9490 123.8110 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2000 123.3350 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 122.2170 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.9520 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.3820 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.5910 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 120.1480 14.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.9890 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 119.9990 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (64) 52_2H42_II2608021409194979104242a > (64) CCCc1cnc(C)nc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (64) -14.9 > (64) 415.46 > (64) 3.03 > (64) 120.3 > (64) 0.525 > (64) 0 > (64) 15 > (64) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104348b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0680 124.0180 10.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 123.0810 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 123.4700 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 122.3290 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 122.0170 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.7260 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 120.4610 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 120.4240 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.6460 8.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7520 122.0760 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7330 122.1070 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2330 121.2690 5.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3940 120.9220 4.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6420 120.4730 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2310 119.2720 4.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3780 118.5300 5.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6060 119.3280 3.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 119.9650 5.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 119.5590 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.2200 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 120.0250 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0330 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.2490 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.3230 13.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 119.8510 14.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.7990 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.6630 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8530 13.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.6430 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.9420 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 121.2730 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 121.7740 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 15 1 0 M CHG 1 13 1 M END > (65) 52_2H42_II2608021409194979104348b > (65) Nc1nc2cc(-c3c(C4CCC([NH2+]CC5CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (65) -14.9 > (65) 433.54 > (65) 2.31 > (65) 111.1 > (65) 0.572 > (65) 1 > (65) 15 > (65) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106381a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9510 123.7620 10.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 122.8350 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 123.2390 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.1050 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 121.8080 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.5250 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.2760 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.1600 9.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.2670 7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 121.6410 7.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8190 122.7800 8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6480 123.8700 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 123.0390 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6850 123.4150 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3190 122.4890 5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7660 121.2150 5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 120.8480 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 121.7670 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.9480 9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 119.8260 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 119.9300 11.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.1570 11.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.2200 12.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.4370 14.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.9600 14.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8010 15.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.7840 13.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7020 119.4320 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 119.7150 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 121.0390 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.5260 10.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 18 13 1 0 M END > (66) 52_2H42_II2608021409194979106381a > (66) Nc1nc2cc(-c3c(CC4CCc5ccccc54)ccc4c3OCC(=O)N4)ccn2n1 > (66) -14.9 > (66) 411.47 > (66) 3.58 > (66) 94.5 > (66) 0.537 > (66) 0 > (66) 13 > (66) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107121a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.8780 121.9000 5.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4840 123.0540 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3630 124.2760 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 123.3820 6.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1400 122.8940 7.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 121.5730 7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 121.1630 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5430 119.8430 6.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0110 119.3950 7.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.4230 8.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.2360 9.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.9620 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.8000 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 119.9190 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1990 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.3670 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.5720 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.4460 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.6840 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 120.9950 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 121.4390 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 122.7520 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8930 123.6480 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 123.2050 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 122.0920 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.8420 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8320 120.2440 13.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.4430 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 119.9110 14.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.7150 15.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7290 13.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (67) 52_2H42_II2608021409194979107121a > (67) CC(C)CCc1cnnn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (67) -14.9 > (67) 418.46 > (67) 2.48 > (67) 125.2 > (67) 0.51 > (67) 0 > (67) 13 > (67) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121285a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1480 123.6990 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0930 122.7640 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 123.1670 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 122.0280 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 121.7240 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8380 120.4350 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.1790 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 119.9950 9.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.0320 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 121.3990 7.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3540 121.6120 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.2900 7.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5060 122.0560 5.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 122.5610 8.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 123.5390 7.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2700 123.3800 7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 122.8300 6.2270 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7870 121.4040 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.7910 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0490 119.7260 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2300 119.8940 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.1250 11.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.2550 13.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.5400 14.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0530 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.9480 15.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.8060 13.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8590 119.3460 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5520 119.6330 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 120.9620 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 121.4550 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 15 14 1 1 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 15 1 0 M CHG 1 13 -1 M END > (68) 52_2H42_II2608021409194979121285a > (68) Nc1nc2cc(-c3c(CC4(C(=O)[O-])CC5CC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (68) -14.9 > (68) 418.43 > (68) 1.02 > (68) 134.7 > (68) 0.646 > (68) -1 > (68) 14 > (68) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979124920a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.2110 121.4880 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 120.7380 6.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 121.5000 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 121.3290 7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.2540 8.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.1770 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.8330 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.7450 11.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.9910 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.3070 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 120.3850 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4910 120.6540 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4940 119.5940 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1860 119.8890 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7900 121.1960 10.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 121.6950 10.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 122.9710 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 123.8950 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.3520 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7070 122.2280 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 121.9140 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7800 120.4850 13.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.7150 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1700 14.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 120.0490 15.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.8820 13.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.8260 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 121.8710 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 123.1390 6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 123.7100 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 122.6680 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (69) 52_2H42_II2608021409194979124920a > (69) COCC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCC1 > (69) -14.9 > (69) 421.5 > (69) 3.45 > (69) 103.8 > (69) 0.654 > (69) 0 > (69) 15 > (69) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979126358a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.4220 122.4830 4.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4930 121.5300 4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 120.2870 5.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5700 119.7860 5.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 120.7670 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 120.5240 5.9680 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4950 121.8260 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6250 121.9940 7.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 120.5620 8.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9910 120.3620 9.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.1490 9.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 119.9610 11.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 119.9920 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2030 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.3790 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.5940 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.4740 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.7240 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.0410 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7020 121.4940 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8690 122.8100 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8950 123.7130 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.2480 10.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.1310 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 121.8690 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.1970 13.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.3070 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.8720 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 119.6640 15.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.7860 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1450 119.6720 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1570 121.8260 4.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 5 32 2 0 32 2 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (70) 52_2H42_II2608021409194979126358a > (70) Cc1coc(C2CCC(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2)n1 > (70) -14.9 > (70) 430.47 > (70) 3.66 > (70) 120.6 > (70) 0.509 > (70) 0 > (70) 13 > (70) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979135980a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8900 123.6060 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 122.7050 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.1480 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.0310 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 121.7740 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.5010 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.2880 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.1630 9.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2750 8.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 121.7210 7.8280 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7870 121.7640 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 121.3810 5.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 121.9990 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6670 121.9930 4.9830 S 0 0 0 0 0 0 0 0 0 0 0 0 34.5330 122.7930 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 123.0540 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 122.5890 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2790 122.7180 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 119.9170 9.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.8040 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 119.9380 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.1780 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.2520 13.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.4680 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.9890 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8370 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7990 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.3790 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.6240 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 120.9380 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 121.3900 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 13 2 0 M END > (71) 52_2H42_II2608021409194979135980a > (71) Nc1nc2cc(-c3c(CC4CCc5sccc5C4)ccc4c3OCC(=O)N4)ccn2n1 > (71) -14.9 > (71) 431.52 > (71) 3.72 > (71) 94.5 > (71) 0.516 > (71) 0 > (71) 12 > (71) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979137682a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.0680 123.7570 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 122.4310 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 121.2800 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9070 122.2970 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4060 122.4930 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 121.3700 7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6060 121.3120 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5070 122.2410 5.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 120.0700 6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3960 119.4470 7.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.2810 8.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.1500 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.9610 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.8530 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 119.9690 12.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.1950 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.2870 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 120.5650 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5490 119.4870 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 119.7840 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.1110 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 121.6110 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 122.9100 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8800 123.8520 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1150 123.3000 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 122.1630 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 121.8480 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 120.2850 13.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5200 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.0470 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.9150 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.8470 13.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 8 -1 M END > (72) 52_2H42_II2608021409194979137682a > (72) CC(C)(C)Cn1c([O-])ccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (72) -14.9 > (72) 431.48 > (72) 2.9 > (72) 122.5 > (72) 0.514 > (72) -1 > (72) 13 > (72) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137715a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7930 123.6030 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 122.7100 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 123.1640 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 122.0540 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 121.8090 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.5400 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0780 120.3400 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.2420 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 120.3740 8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4410 120.3530 7.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1930 119.9330 5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 121.3930 6.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7380 122.0410 5.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5300 121.3660 4.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7230 121.8990 4.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1540 123.1190 4.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3920 123.7890 5.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 123.2950 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 123.9500 7.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 120.0410 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.9290 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.0260 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.2290 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.2660 13.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.5420 14.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.0690 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.9180 15.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.8910 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.4130 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 119.6480 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 120.9580 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 121.3980 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 10 1 0 18 13 1 0 28 22 1 0 M CHG 1 19 -1 M END > (73) 52_2H42_II2608021409194979137715a > (73) Nc1nc2cc(-c3c(CC4CC4c4ccccc4[O-])ccc4c3OCC(=O)N4)ccn2n1 > (73) -14.9 > (73) 426.46 > (73) 2.73 > (73) 117.6 > (73) 0.518 > (73) -1 > (73) 16 > (73) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932536b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9120 123.8030 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.8920 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 123.3190 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.1950 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 121.9220 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.6450 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4180 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 120.3640 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.5430 8.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 121.9980 7.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 122.2490 7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 123.5640 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3600 123.8240 6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 122.7580 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5290 121.4630 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 121.1860 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4260 120.5340 4.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3240 121.3920 4.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2330 122.7460 4.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1730 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 120.0270 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.0690 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2630 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.3690 13.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 119.8780 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.8970 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.8150 15.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.9430 13.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.5370 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.7970 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.1150 10.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.5830 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 28 22 1 0 19 14 1 0 M END > (74) 52_2H42_II260802140919497932536b > (74) Nc1nc2cc(-c3c(CCc4ccc5c(c4)COC5)ccc4c3OCC(=O)N4)ccn2n1 > (74) -14.9 > (74) 427.46 > (74) 3.12 > (74) 103.8 > (74) 0.519 > (74) 0 > (74) 12 > (74) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932812a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0800 123.9940 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 123.0550 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.4470 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.3030 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 121.9890 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.6990 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.4340 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.3260 9.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.4560 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 119.3500 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4480 119.4790 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5310 120.6200 5.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 121.6800 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 121.6600 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1730 122.7250 8.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 123.7100 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3020 123.5170 7.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1660 123.7500 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9380 122.3510 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.0830 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.9490 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0490 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.2900 12.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.4540 13.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 119.9680 14.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.9400 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8650 15.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.9330 13.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.6150 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.9120 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 121.2440 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 121.7460 10.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (75) 52_2H42_II260802140919497932812a > (75) Nc1nc2cc(-c3c(-c4ccncc4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (75) -14.9 > (75) 428.45 > (75) 3.16 > (75) 116.7 > (75) 0.501 > (75) 0 > (75) 14 > (75) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940674a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9210 123.7750 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.8580 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1700 123.2770 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8470 122.1510 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.8700 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.5910 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.3570 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 120.1830 9.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.2070 8.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 121.4930 7.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9400 122.6850 8.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4720 123.8980 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 123.5920 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 122.2800 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9580 122.0190 5.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0200 120.8060 4.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 119.8880 4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.1010 5.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 121.2780 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 119.9970 9.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 119.9600 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.1050 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.3010 11.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.5020 12.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.1630 14.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.1560 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 120.1580 15.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 120.0810 13.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.4890 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 119.7560 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 121.0760 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 121.5470 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 19 14 1 0 M END > (76) 52_2H42_II260802140919497940674a > (76) Nc1nc2cc(-c3c(CC4CCCc5cccnc54)ccc4c3OCC(=O)N4)ccn2n1 > (76) -14.9 > (76) 426.48 > (76) 3.37 > (76) 107.4 > (76) 0.52 > (76) 0 > (76) 15 > (76) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946697a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.6660 123.1000 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 122.1840 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9860 122.5720 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1060 121.7820 7.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3020 121.6480 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7060 121.1310 5.8080 C 0 0 1 0 0 0 0 0 0 0 0 0 35.7780 120.3870 5.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4970 120.1980 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.7690 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5000 119.9620 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.3010 8.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.2050 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.9580 10.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 119.8840 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.0510 12.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.3000 12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.3850 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.6730 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 119.6060 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 119.9220 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 121.2560 10.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.7760 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 123.0780 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 124.0300 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.4480 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.2980 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3130 121.9650 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.5300 13.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.1170 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 120.0760 14.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.0550 16.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9940 13.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (77) 52_2H42_II260802140919497946697a > (77) C=C1CC(=C)C(O)CC1=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (77) -14.9 > (77) 429.48 > (77) 3.05 > (77) 114.8 > (77) 0.552 > (77) 0 > (77) 15 > (77) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956096a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.9250 119.1900 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 119.3970 6.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 119.9930 7.4430 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3170 120.1920 8.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 120.0910 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 119.8600 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8220 119.7870 11.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.9600 12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.2240 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.3140 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.6650 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5780 119.6470 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 120.0210 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 121.3700 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 121.9440 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1030 123.2320 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2470 124.2190 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.5410 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.3670 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.9770 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.4620 13.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.1630 14.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.0300 14.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9930 16.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.9000 13.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 121.3500 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 122.5300 7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 123.7170 6.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 123.6940 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7270 122.4740 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 122.4190 6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 121.3030 6.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 10 5 1 0 20 11 2 0 32 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (78) 52_2H42_II260802140919497956096a > (78) CCC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cccc(C)n1 > (78) -14.9 > (78) 430.49 > (78) 2.36 > (78) 124.0 > (78) 0.418 > (78) 1 > (78) 18 > (78) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959180a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9630 124.0800 10.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 123.1480 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.5390 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 122.4040 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 122.0950 11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 120.8030 11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.5150 11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.4430 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.7020 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2060 120.0150 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 120.4460 6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4630 119.7900 6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.4820 7.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1860 120.2980 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 120.8830 5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3490 121.7720 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3050 121.5100 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 122.1000 6.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8910 121.7150 8.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 120.1600 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.9360 11.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0100 12.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.3000 12.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 120.3340 13.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.4850 14.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 119.9170 15.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.6650 16.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7660 13.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.7210 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 120.0190 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8530 121.3480 10.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.8420 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 16 14 1 0 M CHG 1 13 1 M END > (79) 52_2H42_II260802140919497959180a > (79) Nc1nc2cc(-c3c(-c4cc(C[NH2+]C5CC5)ccn4)ccc4c3OCC(=O)N4)ccn2n1 > (79) -14.9 > (79) 428.48 > (79) 1.6 > (79) 124.0 > (79) 0.444 > (79) 1 > (79) 13 > (79) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497968902a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.7730 122.4120 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2190 123.3770 6.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 123.6780 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0930 122.8270 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 121.7050 7.7070 N 0 0 1 0 0 0 0 0 0 0 0 0 29.5140 121.9180 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.9270 5.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2680 120.2410 5.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4880 119.7210 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.2300 8.0760 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2380 119.3710 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.1160 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.8730 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.7530 11.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.8960 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.1600 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1730 120.2720 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.5960 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 119.5580 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 119.9070 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.2450 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 121.8000 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 123.0920 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 124.0670 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.4210 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 122.2540 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3720 121.8870 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.2730 13.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.4620 14.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.9630 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.8080 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7550 13.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (80) 52_2H42_II260802140919497968902a > (80) CCCC[NH+]1CCCCC1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (80) -14.9 > (80) 435.55 > (80) 2.39 > (80) 99.0 > (80) 0.572 > (80) 1 > (80) 15 > (80) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980570a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.7090 122.6950 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 121.5230 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 122.0320 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.5970 6.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0410 120.7420 4.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3830 121.0920 4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 119.8730 3.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8310 119.7630 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4520 121.2390 5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 119.3760 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 120.2680 7.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1620 120.1750 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 119.9250 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 119.8530 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.0230 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.2700 11.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.3480 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8570 120.6250 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 119.5550 10.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 119.8590 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.1850 10.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 121.6880 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1280 122.9850 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1820 123.9210 10.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 123.3690 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0690 122.2310 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 121.9150 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.4970 12.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.1050 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 120.0610 14.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 120.0450 15.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.9710 13.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 9 6 1 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (81) 52_2H42_II260802140919497980570a > (81) CC1(C)C([NH2+]C2CCC2)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (81) -14.9 > (81) 433.54 > (81) 2.31 > (81) 111.2 > (81) 0.585 > (81) 1 > (81) 13 > (81) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497996837b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.4350 121.9700 6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7390 122.4210 7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 123.2400 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3030 122.9280 7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 121.7610 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 121.8310 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0580 120.7620 5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8760 119.6330 6.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4780 119.5850 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.6030 8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.4220 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.1570 9.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.9580 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.0220 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.2750 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 120.4710 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.7100 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5950 119.6130 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 119.8850 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.2040 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5990 121.6810 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.9860 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8490 123.9040 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 123.4030 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 122.2750 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1420 121.9900 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 120.2830 13.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.4080 14.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9150 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6900 15.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.8000 13.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (82) 52_2H42_II260802140919497996837b > (82) CCCCc1ccncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (82) -14.9 > (82) 414.47 > (82) 3.71 > (82) 107.4 > (82) 0.515 > (82) 0 > (82) 14 > (82) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131531129a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4000 122.4020 15.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6230 120.9200 15.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.1710 14.7590 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7060 120.8370 13.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.5830 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.8760 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.6750 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.8870 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 121.5690 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3550 121.5740 6.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 120.9090 7.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 120.4880 8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5410 119.7590 9.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1840 119.9400 8.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 119.7580 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 120.7840 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.2340 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.9170 11.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7290 119.3850 11.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1690 118.3230 10.5810 C 0 0 1 0 0 0 0 0 0 0 0 0 35.4400 118.8120 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4530 117.0230 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3560 116.0690 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6540 114.9210 11.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0380 114.7120 12.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5040 113.3710 13.7700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.0970 115.6180 13.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8050 116.7690 12.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 120.0980 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.8280 13.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 119.9570 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 119.8110 15.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (83) 52_2H42_II260802142803131531129a > (83) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(OC(C)c3ccc(Cl)cc3)c2NC1=O > (83) -14.9 > (83) 453.95 > (83) 3.53 > (83) 82.0 > (83) 0.619 > (83) 1 > (83) 16 > (83) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131547796a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 34.3030 120.1490 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8530 120.4170 9.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6540 119.2490 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7100 118.3910 10.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3500 117.3950 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1520 116.3170 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5950 115.3990 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 115.5690 12.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 116.6660 12.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 117.6010 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6130 118.8050 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.4830 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 119.7790 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.4530 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6940 120.7700 8.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 121.4250 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 121.5590 6.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 120.9900 7.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 120.5200 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2800 119.9000 9.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 120.2500 8.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 120.0870 7.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 121.0170 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.8090 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.5010 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 119.8410 12.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.5870 13.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.8790 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.7390 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.2850 14.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1100 121.1420 15.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3920 122.4350 15.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.9410 13.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 14 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 1 31 32 1 0 30 33 1 0 11 3 2 0 26 12 1 0 10 5 1 0 19 15 2 0 33 25 1 0 23 18 1 0 M CHG 1 21 1 M END > (84) 52_2H42_II260802142803131547796a > (84) CCc1oc2ccccc2c1-c1cc(-c2cnn3c2C[NH2+]CC3)cc2c1NC(=O)[C@@H](CC)O2 > (84) -14.9 > (84) 443.53 > (84) 3.71 > (84) 85.9 > (84) 0.504 > (84) 1 > (84) 13 > (84) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300104a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0920 124.4840 5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2450 123.2680 5.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 123.1080 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 122.9760 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 122.8340 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 121.7650 7.8410 N 0 0 1 0 0 0 0 0 0 0 0 0 29.8990 121.8120 6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2320 120.5310 5.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 119.3190 6.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 119.4550 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3420 120.3560 8.4230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9350 120.2960 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1500 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 120.1010 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.1880 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.3290 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.3930 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 120.5570 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7450 119.4210 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.6400 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 120.9410 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.3810 10.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 122.6980 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8400 123.5870 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 123.1510 10.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 122.0410 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1460 121.8100 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.4730 13.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.1180 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.1760 14.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1840 15.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 120.1600 13.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (85) 52_2H42_II260807195421470300104a > (85) CCC#CC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (85) -14.9 > (85) 431.52 > (85) 1.83 > (85) 99.0 > (85) 0.55 > (85) 1 > (85) 16 > (85) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300498a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5540 118.0000 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 119.4450 6.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9640 120.4300 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5690 119.8190 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6550 120.8840 7.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 119.7040 7.1010 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6340 119.4940 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.7380 5.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 121.9330 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 122.1610 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.9200 8.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9640 120.5820 9.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 120.3890 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 120.0810 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 119.9720 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.1670 11.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.4680 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.6510 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 119.5080 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.7230 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 121.0260 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.4480 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.7660 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.6420 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.2320 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 122.1340 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 121.9130 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.0250 12.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.0500 14.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.6010 14.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.2770 15.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.6430 13.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (86) 52_2H42_II260807195421470300498a > (86) CC(CCO)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (86) -14.9 > (86) 437.52 > (86) 1.19 > (86) 119.2 > (86) 0.476 > (86) 1 > (86) 13 > (86) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904905a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.8780 123.8050 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8450 122.8900 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 123.3150 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 122.1900 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.9130 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.6340 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1090 120.4000 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9280 120.3680 9.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.5640 7.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0730 119.8260 6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 120.8820 5.6560 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7870 121.6370 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 121.9960 7.3650 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5140 122.7120 7.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9190 122.1300 7.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0310 123.1030 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8030 124.2880 6.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1470 122.6720 7.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 121.9700 5.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3110 120.1760 9.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 119.9660 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.9870 11.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2120 11.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.2110 12.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.3170 14.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8460 14.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.6230 15.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.7590 13.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.5250 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 119.7880 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 121.1080 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6600 121.5770 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 1 15 16 1 6 16 17 2 0 16 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 19 11 1 1 M CHG 1 18 -1 M END > (87) 52_2H42_II260802140919497904905a > (87) Nc1nc2cc(-c3c(C4CC5CC4C4C(C(=O)[O-])C54)ccc4c3OCC(=O)N4)ccn2n1 > (87) -14.8 > (87) 430.44 > (87) 1.04 > (87) 134.7 > (87) 0.634 > (87) -1 > (87) 15 > (87) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906003a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1060 123.9290 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 122.9890 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.3740 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 122.2290 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 121.9190 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7720 120.6370 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.3810 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0870 120.2590 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.3740 8.2140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4880 121.5400 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 121.2390 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2800 122.2470 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9870 123.5810 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 123.9080 7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 122.9020 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2110 120.4940 7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 120.0280 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 118.8500 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 119.0130 7.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.0340 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 119.9180 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 120.0400 12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.2750 12.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.3580 13.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.5550 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 120.0900 14.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 119.9390 15.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.9050 13.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5540 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 119.8500 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 121.1770 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.6820 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M CHG 1 19 1 M END > (88) 52_2H42_II260802140919497906003a > (88) Nc1nc2cc(-c3c(C4(c5ccccc5)CCC[NH2+]4)ccc4c3OCC(=O)N4)ccn2n1 > (88) -14.8 > (88) 427.49 > (88) 1.91 > (88) 111.1 > (88) 0.463 > (88) 1 > (88) 15 > (88) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104383a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0710 124.0150 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 123.0630 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.4390 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9220 122.2880 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3010 121.9560 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6600 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.3680 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 120.1180 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.1670 8.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 121.1820 7.4210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8600 120.6130 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 121.6430 5.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8080 122.9350 6.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1600 122.6940 6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4260 123.4580 7.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8530 121.7500 6.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 123.5360 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1270 122.5690 7.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.8590 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.8310 11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.0570 12.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.3220 12.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.5990 13.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.2300 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.1790 14.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 120.1950 16.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 120.0410 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.5890 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 119.9040 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.2410 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.7590 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 M CHG 1 16 -1 M END > (89) 52_2H42_II2608021409194979104383a > (89) Nc1nc2cc(-c3c(CC4CCC(C(=O)[O-])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (89) -14.8 > (89) 420.45 > (89) 1.41 > (89) 134.7 > (89) 0.651 > (89) -1 > (89) 15 > (89) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116928a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.2030 118.6620 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3530 119.4640 6.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 119.2180 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.5440 8.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8080 121.3030 7.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.5790 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 121.2240 5.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6720 122.6110 5.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 123.3500 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 122.7180 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 123.5930 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 120.3640 9.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 120.1440 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1610 119.9920 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 120.0580 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.2860 11.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.4490 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 120.7280 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0260 119.6730 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 119.9800 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 121.2950 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 121.8030 9.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2450 123.0840 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2980 124.0180 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 123.4600 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 122.3280 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 122.0070 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.4210 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 119.9330 14.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.9080 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.8180 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.9250 13.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (90) 52_2H42_II2608021409194979116928a > (90) COCC(c1ccccc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (90) -14.8 > (90) 429.48 > (90) 3.4 > (90) 103.8 > (90) 0.504 > (90) 0 > (90) 14 > (90) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117932a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0510 125.1560 4.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2170 124.5550 5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9690 123.2490 6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5670 122.1320 5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 122.8470 7.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8270 123.7350 7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 122.8450 8.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 121.4840 7.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5070 120.2670 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.1630 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.9130 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.8210 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 119.9780 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.2130 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.2920 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 120.5010 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7650 119.3860 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.6340 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 120.9480 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.4040 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 122.7150 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9540 123.6180 10.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 123.1530 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.0360 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.7740 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.3200 13.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5030 14.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0610 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.9400 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.8660 13.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 121.4650 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 120.4640 6.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 2 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (91) 52_2H42_II2608021409194979117932a > (91) CC=C(C)C1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (91) -14.8 > (91) 431.5 > (91) 3.41 > (91) 111.6 > (91) 0.613 > (91) 0 > (91) 13 > (91) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133294a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.2740 119.9320 5.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 120.5680 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 121.9000 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9520 122.6020 6.9810 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5360 123.4920 8.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 121.6680 7.5380 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6670 121.6830 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5550 121.3380 7.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9290 121.9920 5.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.2380 7.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9180 120.1460 9.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.9440 9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 119.8540 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 119.9700 11.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.1730 11.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 120.2650 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.4750 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 119.3560 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 119.6000 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 120.9100 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.3550 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 122.6640 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.5690 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.1070 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 121.9990 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1690 121.7440 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.2180 12.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.5250 14.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.0580 14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.9310 15.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8560 13.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1990 119.6240 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 7 8 2 0 7 9 1 0 6 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 -1 M END > (92) 52_2H42_II2608021409194979133294a > (92) CC1=CC(C)C(C(=O)[O-])C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (92) -14.8 > (92) 432.46 > (92) 1.75 > (92) 134.7 > (92) 0.602 > (92) -1 > (92) 15 > (92) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140394a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.0450 119.8860 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4200 119.4230 7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.5110 8.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3810 120.9400 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.9280 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 120.2260 5.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1330 121.5380 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 122.5400 5.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 122.2430 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4260 123.4420 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 120.3590 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.0640 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.9190 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 120.0460 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3180 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4760 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.7660 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.7020 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 120.0180 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 121.3480 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 121.8710 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 123.1710 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 124.1240 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 123.5370 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 122.3860 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 122.0540 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.4920 13.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.0230 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.9490 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8620 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9160 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (93) 52_2H42_II2608021409194979140394a > (93) CCC(c1cccnc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (93) -14.8 > (93) 414.47 > (93) 3.55 > (93) 107.4 > (93) 0.529 > (93) 0 > (93) 16 > (93) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140730a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.1750 123.7410 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1470 122.8370 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.2430 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0890 122.1230 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4620 121.8340 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9340 120.5790 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.3420 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2650 120.1700 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.2470 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 121.6550 8.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4130 122.7580 7.7040 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8520 122.5390 7.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 122.1060 5.9090 N 0 0 1 0 0 0 0 0 0 0 0 0 34.0360 121.2620 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3340 120.0530 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1970 118.9550 5.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7140 119.7960 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 121.5910 5.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 122.1860 6.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6310 119.9510 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 119.8940 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 120.0500 12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 120.2690 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.4740 13.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.1440 14.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.0960 14.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.0830 15.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.0070 13.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0220 119.5010 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7220 119.7720 10.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 121.0730 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0070 121.5550 10.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 6 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 19 18 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 19 11 1 0 17 15 1 0 M CHG 1 13 1 M END > (94) 52_2H42_II2608021409194979140730a > (94) Nc1nc2cc(-c3c(CC4C5C[NH+](CC6CC6)CC45)ccc4c3OCC(=O)N4)ccn2n1 > (94) -14.8 > (94) 431.52 > (94) 1.02 > (94) 99.0 > (94) 0.56 > (94) 1 > (94) 14 > (94) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979141053a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9140 122.6090 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2250 123.4100 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 123.7060 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2110 122.7840 8.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 121.4910 7.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 121.5310 6.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6370 120.3880 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5470 119.2410 6.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 119.1820 7.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.3190 8.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 120.1850 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.9360 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9880 119.7960 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 119.9240 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.1890 12.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 120.3250 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 120.6190 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5540 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 119.8750 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 121.2140 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 121.7360 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 123.0400 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1940 123.9960 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 123.4090 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 122.2540 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4090 121.9170 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.2730 13.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.4930 14.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.9670 14.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.7920 15.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.7610 13.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (95) 52_2H42_II2608021409194979141053a > (95) CCCCc1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (95) -14.8 > (95) 415.46 > (95) 3.11 > (95) 120.3 > (95) 0.514 > (95) 0 > (95) 14 > (95) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916587c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.7710 118.8060 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7980 119.9110 6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.2630 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 119.6480 7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.8200 8.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8040 121.4420 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 120.6860 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7070 121.3140 5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7560 122.7010 5.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 123.4680 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 122.8470 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 120.5660 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 120.1700 9.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 119.9090 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 120.0300 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.4180 11.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.6910 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9240 121.1260 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 122.5240 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2350 122.8680 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 121.8960 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 122.0490 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5550 120.8140 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3070 120.4410 9.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5280 119.8680 10.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 120.5550 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9740 120.1810 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.6130 13.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.0090 14.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 119.8170 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.6410 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 119.7920 13.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (96) 52_2H42_II260802140919497916587c > (96) CC(C)[NH2+]C(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (96) -14.8 > (96) 429.5 > (96) 2.37 > (96) 111.2 > (96) 0.451 > (96) 1 > (96) 10 > (96) A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920829a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9010 123.9560 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 123.0330 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 123.4470 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.3160 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.0280 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.7480 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.5160 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.4030 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.5030 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6600 119.4080 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1190 119.3960 6.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2130 120.5410 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.6940 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 121.6740 7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 122.7620 8.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6580 123.6560 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0020 123.0910 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2930 123.5970 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9730 123.8810 5.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 120.1850 9.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 120.0820 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.1890 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.4040 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.5700 13.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.1220 14.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 120.1180 14.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 120.0700 15.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 120.1040 13.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.6480 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.9210 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.2430 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6610 121.7230 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (97) 52_2H42_II260802140919497920829a > (97) Nc1nc2cc(-c3c(-c4cnccc4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (97) -14.8 > (97) 428.45 > (97) 3.16 > (97) 116.7 > (97) 0.501 > (97) 0 > (97) 15 > (97) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497922488a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.2000 121.8690 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5930 121.4810 6.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 121.4030 5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5230 121.1050 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 121.2350 6.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6770 122.5520 6.9630 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8660 122.3020 7.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6080 123.3570 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 122.3950 8.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 121.2430 7.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5850 119.9430 8.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 119.9950 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.7490 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 119.7850 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.0490 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.2830 12.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.2650 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.5070 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 119.4070 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5480 119.6750 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 120.9930 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8450 121.4670 10.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 122.7710 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0490 123.6870 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 123.1900 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 122.0650 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 121.7830 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 120.5870 13.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.3270 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 120.2840 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 120.3510 15.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 120.0980 13.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 10 5 1 0 32 15 1 0 26 21 1 0 M END > (98) 52_2H42_II260802140919497922488a > (98) CC1=CCC2C(C)COC12Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (98) -14.8 > (98) 431.5 > (98) 3.22 > (98) 103.8 > (98) 0.617 > (98) 0 > (98) 15 > (98) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497927295a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6430 120.6340 5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7460 121.6730 5.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0440 123.0330 5.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 123.9990 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 123.6160 6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 122.2610 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 121.8440 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.3600 8.0580 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1110 119.6540 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 120.1980 9.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 119.9430 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 119.7800 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.8820 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.1420 11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.3020 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 120.5660 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 119.4890 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 119.7830 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 121.1080 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.6070 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8940 122.9060 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9500 123.8410 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 123.2990 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.1620 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 121.8540 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1960 13.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.3830 14.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8670 14.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6740 15.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.6970 13.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 121.2960 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (99) 52_2H42_II260802140919497927295a > (99) Cc1cccc(CC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (99) -14.8 > (99) 413.48 > (99) 3.96 > (99) 94.5 > (99) 0.528 > (99) 0 > (99) 12 > (99) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929721a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8060 123.5790 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 122.7030 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.1710 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 122.0710 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1760 121.8510 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6090 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.4500 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.4890 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.7110 8.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4880 121.5860 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 120.9970 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2280 121.7180 5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4390 123.0620 5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 123.6810 6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 122.9530 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 119.4500 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 120.4050 6.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3850 119.8180 6.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9080 121.2930 7.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.2910 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 120.0770 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 120.0560 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.2410 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.1900 13.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.1940 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.8300 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.6020 15.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.8230 13.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.4660 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 119.6710 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 120.9640 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 121.3890 10.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M CHG 1 18 1 M END > (100) 52_2H42_II260802140919497929721a > (100) Nc1nc2cc(-c3c(C4(c5ccccc5)CC([NH3+])C4)ccc4c3OCC(=O)N4)ccn2n1 > (100) -14.8 > (100) 427.49 > (100) 2.0 > (100) 122.2 > (100) 0.462 > (100) 1 > (100) 13 > (100) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933229c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5840 119.5270 4.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6780 120.8830 4.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0040 121.8180 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 121.5840 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 122.6060 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 122.3420 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.8660 7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2230 120.6160 9.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 120.3960 9.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0680 120.1360 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 120.0980 11.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.3100 11.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.5660 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8640 120.7660 10.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0240 119.7590 9.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7100 119.9910 9.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 121.1800 9.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 121.5980 9.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 122.7920 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9130 123.6170 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 123.1710 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 122.1560 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 121.9110 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.2220 12.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.3060 13.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 119.8410 14.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 119.5630 15.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.8160 13.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 123.8700 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9770 124.1110 5.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5960 123.0920 5.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8850 123.3740 4.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (101) 52_2H42_II260802140919497933229c > (101) COc1cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccc1C > (101) -14.8 > (101) 429.48 > (101) 3.41 > (101) 103.8 > (101) 0.504 > (101) 0 > (101) 12 > (101) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497935728a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.0000 123.6390 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 122.7500 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 123.2060 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.0990 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 121.8560 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 120.5910 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.3950 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 120.4050 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.6410 8.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 122.0810 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5610 122.2380 6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9950 122.4940 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3710 123.5950 7.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8460 121.4140 6.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4540 120.1880 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7520 119.4080 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5450 119.8100 7.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1090 119.0180 8.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1720 121.2870 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 120.1980 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 119.9810 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 119.9750 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.1810 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.1270 13.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.2460 14.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.7900 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 119.5480 15.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.7330 13.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 119.4630 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 119.6940 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 121.0000 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 121.4390 10.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (102) 52_2H42_II260802140919497935728a > (102) Nc1nc2cc(-c3c(CCCC(=O)N4CCC(O)C4)ccc4c3OCC(=O)N4)ccn2n1 > (102) -14.8 > (102) 436.47 > (102) 1.23 > (102) 135.1 > (102) 0.547 > (102) 0 > (102) 14 > (102) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939981b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5110 118.0920 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 119.4220 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5890 119.1270 7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3060 120.1400 7.8110 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0730 121.2520 8.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.8900 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 120.5210 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 120.1630 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.1540 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.4810 12.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.8280 11.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 121.1140 11.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4370 120.1000 11.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 120.4150 11.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7410 121.6990 11.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 122.2080 10.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 123.4630 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7950 124.3870 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 123.8000 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 122.6880 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0430 122.3540 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6990 120.4190 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.3660 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 119.8030 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.4480 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.7780 13.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0460 120.7680 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0810 121.6440 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 122.1950 5.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7110 121.8550 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6330 121.0170 7.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 120.4960 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (103) 52_2H42_II260802140919497939981b > (103) CC(C)C(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cccnc1 > (103) -14.8 > (103) 428.5 > (103) 3.69 > (103) 107.4 > (103) 0.502 > (103) 0 > (103) 15 > (103) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948268a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8480 123.6410 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 122.7700 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 123.2260 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7800 122.1380 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1760 121.9120 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.6480 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4570 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.4680 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.7150 8.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6380 119.5560 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2960 119.7490 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 119.8220 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 120.1470 6.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6080 121.1630 7.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3320 122.5390 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 123.5540 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3510 123.7500 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 120.2680 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 120.0460 11.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0360 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2420 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.1950 13.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.2970 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.8420 14.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.5930 15.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7910 13.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 119.5120 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 119.7330 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.0360 10.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.4610 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 17 15 1 0 26 20 1 0 M CHG 1 13 1 M END > (104) 52_2H42_II260802140919497948268a > (104) Nc1nc2cc(-c3c(C4CCC[NH2+]C4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (104) -14.8 > (104) 405.48 > (104) 1.53 > (104) 111.1 > (104) 0.612 > (104) 1 > (104) 16 > (104) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948289a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.0180 119.0210 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9910 120.4020 8.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7010 121.5750 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 122.8650 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 124.0270 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8290 123.9330 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3210 122.6780 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 121.4850 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3010 120.2320 6.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4500 119.7980 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 120.2070 4.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3980 120.2580 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 120.0010 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 119.8450 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.9440 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.1890 11.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.3430 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0260 120.5720 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 119.5030 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 119.7640 9.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 121.0430 9.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 121.5010 9.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2020 122.7760 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2130 123.6670 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 123.1760 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1540 122.0830 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 121.8080 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.2280 12.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.4170 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.9220 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 119.7340 15.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.7630 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (105) 52_2H42_II260802140919497948289a > (105) CC(c1ccccc1N(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (105) -14.8 > (105) 428.5 > (105) 3.53 > (105) 97.8 > (105) 0.516 > (105) 0 > (105) 13 > (105) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952426a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 30.9920 123.2920 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6470 122.1180 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3840 120.8220 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.2570 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.1630 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.9250 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 119.8120 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9400 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.1700 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.2680 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6410 120.4910 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.3800 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.6390 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 120.9590 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 121.4250 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8510 122.7390 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8870 123.6510 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 123.1670 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 122.0430 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.7700 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.2530 13.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.4490 14.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9900 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8470 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.8080 13.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 122.4920 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8600 121.7490 6.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9490 122.4550 6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1600 122.5660 5.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3380 121.6060 8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5050 123.8390 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (106) 52_2H42_II260802140919497952426a > (106) CC(=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)COC(C)(C)C > (106) -14.8 > (106) 421.5 > (106) 3.61 > (106) 103.8 > (106) 0.61 > (106) 0 > (106) 13 > (106) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952727a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1930 124.1740 10.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0370 123.1740 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 123.4870 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.2970 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 121.9080 11.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5610 120.6160 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.3420 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.3140 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.3930 8.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5590 119.2590 8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0030 119.2080 6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1640 120.2840 5.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 121.4000 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 121.4990 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 122.7660 7.9170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8150 123.7050 6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 122.7770 7.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4290 121.6620 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8970 121.8230 6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.1380 10.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 119.9920 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.0050 12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.1780 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 120.2720 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 119.7450 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.8080 14.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.7410 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.8810 13.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 119.5850 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 119.9470 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9310 121.2950 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.8840 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 17 15 1 0 28 22 1 0 M CHG 1 19 1 M END > (107) 52_2H42_II260802140919497952727a > (107) Nc1nc2cc(-c3c(-c4ccccc4C4CC4C[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (107) -14.8 > (107) 427.49 > (107) 2.32 > (107) 122.2 > (107) 0.461 > (107) 1 > (107) 15 > (107) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952727b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.5060 120.2560 9.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 120.6820 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7650 119.7850 9.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 120.5270 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 120.1940 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1070 121.0550 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.5250 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3510 120.2700 9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.3570 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 119.1980 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 119.1520 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.2600 5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 121.4030 5.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 121.4960 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 122.7970 7.7010 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4240 123.7920 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3170 122.8980 7.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1420 121.8410 6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1330 122.3910 5.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.8530 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 119.6880 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 119.9240 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 120.3400 11.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.6550 12.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.1180 14.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.9170 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.8280 15.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 119.7760 13.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 122.4120 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3890 122.7510 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 121.8100 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 121.8940 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 17 15 1 0 28 22 1 0 M CHG 1 19 1 M END > (108) 52_2H42_II260802140919497952727b > (108) Nc1nc2cc(-c3c(-c4ccccc4C4CC4C[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (108) -14.8 > (108) 427.49 > (108) 2.32 > (108) 122.2 > (108) 0.461 > (108) 1 > (108) 13 > (108) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952975a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2080 123.9840 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 123.0460 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 123.4140 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0840 122.2790 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4620 121.9530 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 120.6710 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.3910 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1740 120.1970 9.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.2730 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 119.1540 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5880 119.1820 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 120.3340 5.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 121.4570 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 121.4320 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 122.5090 7.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 123.6310 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2740 123.7370 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8930 124.7230 6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9770 123.2470 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.9380 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0520 119.8710 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 120.0580 12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8430 120.3170 11.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.5660 13.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.1510 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.1040 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.0890 15.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 120.0100 13.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9090 119.6150 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.9250 10.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.2450 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 121.7540 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (109) 52_2H42_II260802140919497952975a > (109) Nc1nc2cc(-c3c(-c4ccccc4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (109) -14.8 > (109) 427.46 > (109) 3.77 > (109) 103.8 > (109) 0.503 > (109) 0 > (109) 14 > (109) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954874a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.7330 119.9510 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 119.0350 7.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 119.4070 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.7400 8.3670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1990 121.6360 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2630 123.0030 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 123.7990 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 123.2150 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 121.8450 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 121.1830 4.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 121.0550 6.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 120.5120 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 120.2670 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 120.0450 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0490 120.0520 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.2940 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.5390 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.8060 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 119.7310 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 120.0290 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 121.3530 10.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.8550 10.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 123.1500 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 124.0840 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 123.5380 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.4030 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 122.0910 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.3630 13.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 119.7980 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.7570 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.5980 15.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.8420 13.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (110) 52_2H42_II260802140919497954874a > (110) COCC(c1cccc(C)n1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (110) -14.8 > (110) 430.47 > (110) 2.79 > (110) 116.7 > (110) 0.5 > (110) 0 > (110) 15 > (110) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497963996a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3900 124.2070 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 123.1640 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3690 123.5380 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1280 122.6190 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 121.3090 5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 120.9210 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 121.8360 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3840 121.3630 7.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2140 121.4360 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 119.9470 7.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 119.9300 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.6280 9.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9960 119.5990 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 119.8570 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 120.1480 11.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.1950 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.4930 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.4290 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 119.7510 10.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.0870 10.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 121.6110 9.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1370 122.9110 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 123.8660 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 123.2780 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.1260 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.7880 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.4450 12.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.1130 14.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0080 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 120.0160 15.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 119.8380 13.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (111) 52_2H42_II260802140919497963996a > (111) Cc1ccccc1C(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (111) -14.8 > (111) 413.48 > (111) 3.96 > (111) 94.5 > (111) 0.528 > (111) 0 > (111) 13 > (111) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497970235c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9580 124.3070 5.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7500 123.5530 5.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 124.1180 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7380 123.4240 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4330 122.1450 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 121.4020 7.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1540 121.3160 6.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.0140 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 119.9770 9.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 119.7630 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.7170 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 119.9080 11.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.1450 11.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.1800 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 120.4530 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.3800 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.6900 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 121.0260 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 121.5490 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 122.8530 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1040 123.8030 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 123.2190 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.0690 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 121.7440 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.2880 12.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.5850 14.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 120.0980 14.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.9980 15.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.8370 13.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 121.5840 5.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.2290 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4470 122.2950 5.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 1 0 30 32 2 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (112) 52_2H42_II260802140919497970235c > (112) Cc1ccc(C([NH3+])Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1 > (112) -14.8 > (112) 429.5 > (112) 2.45 > (112) 122.2 > (112) 0.46 > (112) 1 > (112) 15 > (112) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497983592a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.0410 121.9840 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2000 121.3050 7.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.1550 8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 120.1310 9.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.9500 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0660 119.9040 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.0420 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.2440 11.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.3080 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8620 120.5770 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 119.5000 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 119.8000 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 121.1280 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 121.6320 10.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.9340 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1820 123.8720 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.3210 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0640 122.1790 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4460 121.8640 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.4510 12.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.0870 14.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.0780 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 120.0720 15.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 120.0100 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.8390 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1830 122.0410 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1440 122.3150 5.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8910 123.4880 5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 124.3580 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7140 124.0670 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 122.9070 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 122.3740 8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 2 1 0 9 4 1 0 19 10 2 0 31 26 1 0 24 7 1 0 18 13 1 0 M END > (113) 52_2H42_II260802140919497983592a > (113) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)Cc2ccccc2C1 > (113) -14.8 > (113) 425.49 > (113) 3.66 > (113) 94.5 > (113) 0.522 > (113) 0 > (113) 13 > (113) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497986115b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8480 123.6740 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 122.7840 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 123.2410 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.1330 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 121.8910 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6220 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4240 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 120.4890 9.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.7730 8.2390 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3530 119.5650 7.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 121.7410 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 122.5440 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 123.5150 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2360 123.1650 6.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7340 122.9450 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9600 122.0320 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8130 122.0830 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0300 121.6340 5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 121.9320 5.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.3200 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 120.0740 11.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.0120 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.1900 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.0980 13.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.1530 14.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.7460 14.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.4880 15.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7490 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7610 119.4920 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.7230 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 121.0320 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.4690 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 3 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (114) 52_2H42_II260802140919497986115b > (114) Nc1nc2cc(-c3c(C(O)C#CCC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (114) -14.8 > (114) 431.5 > (114) 3.32 > (114) 114.8 > (114) 0.548 > (114) 0 > (114) 12 > (114) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497989968a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.5950 122.7920 8.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 121.5460 7.6320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0330 121.6570 7.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4560 121.4880 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 122.2660 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 123.4750 5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1060 124.2200 6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0650 123.7610 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8740 122.5510 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7190 121.8030 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.2260 8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.0930 9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.8480 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 119.7590 11.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 119.9160 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.1700 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2240 120.2710 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 120.5530 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 119.4790 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.7890 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 121.1240 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 121.6370 10.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1190 122.9410 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2110 123.8870 9.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.3180 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 122.1720 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.8480 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.3760 13.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.0600 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9450 14.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.8990 15.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.8410 13.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 3 1 M END > (115) 52_2H42_II260802140919497989968a > (115) CC([NH3+])(Cc1ccccc1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (115) -14.8 > (115) 429.5 > (115) 2.1 > (115) 122.2 > (115) 0.448 > (115) 1 > (115) 13 > (115) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991092a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 25.5980 121.3580 6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 120.0700 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8020 120.3100 6.3050 N 0 0 2 0 0 0 0 0 0 0 0 0 28.6090 119.0970 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 119.3150 6.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4210 120.6600 5.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 121.7520 6.7770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5540 121.7210 8.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.3840 8.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.3010 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 120.1140 10.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0110 11.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.0980 12.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.2790 12.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.3730 11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.5440 11.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.4020 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.6170 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 120.9200 10.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 121.3410 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 122.6580 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8990 123.5310 10.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 123.1250 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.0310 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.8070 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3200 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.5350 14.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1170 15.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.9740 16.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.9720 13.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 119.2600 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 121.5870 6.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 7 32 1 0 32 3 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 3 1 M END > (116) 52_2H42_II260802140919497991092a > (116) CC[NH+]1CC2CC(CN(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2)C1 > (116) -14.8 > (116) 434.52 > (116) 0.67 > (116) 102.2 > (116) 0.56 > (116) 1 > (116) 16 > (116) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131530733b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.5510 122.1400 16.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.7850 16.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.0360 14.9740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9280 120.7020 13.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.3760 12.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.6660 11.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.4600 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.7470 8.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 121.2990 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 121.4400 6.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3480 120.9430 7.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 120.5370 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3580 119.9920 9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 120.3180 8.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 120.0760 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 120.9620 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.9220 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.5950 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8840 119.0330 11.3900 N 0 0 1 0 0 0 0 0 0 0 0 0 33.9580 117.6250 11.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1420 117.4250 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5130 118.5870 10.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4110 119.6130 9.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7250 120.3190 8.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0680 119.5920 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4930 120.2490 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 121.6370 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 122.3740 7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7590 121.7210 8.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.8590 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.6710 13.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.8590 15.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.7940 16.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 1 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 22 19 1 0 29 24 1 0 16 11 1 0 M CHG 2 14 1 19 1 M END > (117) 52_2H42_II260802142803131530733b > (117) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc([NH+]3CCC3Cc3ccccc3)c2NC1=O > (117) -14.8 > (117) 445.57 > (117) 1.27 > (117) 77.2 > (117) 0.554 > (117) 2 > (117) 14 > (117) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233107373a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1020 122.2650 15.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.9450 15.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.1770 14.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9580 120.9150 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.5190 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.8330 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.5240 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.9040 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 121.7970 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5150 121.9460 6.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 121.1320 7.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8160 120.4410 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8540 119.4770 8.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.8170 8.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 120.0330 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2430 121.1740 6.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.8940 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.5270 8.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 119.9070 8.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7540 120.5150 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5430 119.8950 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7730 120.6830 5.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3380 121.9180 5.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 123.1280 5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8990 124.2400 5.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1130 124.1480 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9780 122.9860 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6170 121.8110 6.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 119.5880 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 119.9010 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.6490 13.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.9020 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8240 15.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 2 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (118) 52_2H42_II2608021433218233107373a > (118) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cnn4ccccc34)cc2NC1=O > (118) -14.8 > (118) 443.53 > (118) 2.17 > (118) 90.1 > (118) 0.495 > (118) 1 > (118) 12 > (118) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823373861a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8230 122.4740 15.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.9660 15.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.1730 14.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8540 120.8100 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.4760 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.7680 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.4950 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.8580 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 121.7390 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 121.8530 6.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 121.2000 7.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.4150 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 119.4740 8.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 119.7740 8.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 121.1340 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 121.4130 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.9210 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.5710 8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8680 120.4330 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6910 121.7120 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7840 122.4690 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5870 123.5470 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4180 123.8730 5.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6850 123.9840 5.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0660 122.0400 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2400 120.8140 8.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1760 119.9360 8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4140 118.7760 8.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 119.6570 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.9300 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.6900 13.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 119.8870 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.7480 15.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 3 14 1 24 -1 28 -1 M END > (119) 52_2H42_II260802143321823373861a > (119) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C(=O)[O-])ccc3[O-])cc2NC1=O > (119) -14.8 > (119) 447.47 > (119) -0.24 > (119) 135.9 > (119) 0.554 > (119) -1 > (119) 11 > (119) A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300219a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1880 124.0110 10.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 123.0690 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 123.4480 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0250 122.3030 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3920 121.9910 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.7130 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.4590 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1330 120.4190 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.6510 8.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9470 119.3800 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2510 119.6380 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.7020 5.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4420 120.7670 5.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 121.1170 7.3480 N 0 0 1 0 0 0 0 0 0 0 0 0 32.1120 122.5500 7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5570 122.6760 8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1890 123.5090 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2570 123.9920 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 123.4570 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 120.1310 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 119.9040 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9600 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8000 120.2350 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.2560 13.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2530 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.7880 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.5410 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.7100 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8690 119.6350 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5720 119.9320 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 121.2560 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 121.7650 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 14 1 M END > (120) 52_2H42_II260807195421470300219a > (120) Nc1nc2cc(-c3c(C4CCCC[NH+]4C4C=CC=C4)ccc4c3OCC(=O)N4)ccn2n1 > (120) -14.8 > (120) 429.5 > (120) 1.91 > (120) 99.0 > (120) 0.591 > (120) 1 > (120) 14 > (120) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300423a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.5850 122.6760 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4590 123.0660 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1050 123.5770 6.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 122.8270 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 121.3860 7.3210 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6230 121.1940 5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.8660 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 119.5820 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 119.3030 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.6030 8.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1680 120.3740 9.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 120.1850 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0590 119.9830 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 119.9800 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.1730 12.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.3640 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8310 120.5450 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 119.4150 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 119.6470 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 120.9540 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 121.4050 10.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 122.7220 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0180 123.6200 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2830 123.1650 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 122.0490 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3700 121.8030 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.1290 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.2340 14.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.8100 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.5810 15.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7570 13.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (121) 52_2H42_II260807195421470300423a > (121) C#CCC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (121) -14.8 > (121) 417.49 > (121) 1.44 > (121) 99.0 > (121) 0.558 > (121) 1 > (121) 13 > (121) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902219a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6260 122.2840 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2180 121.8870 6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 123.0030 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 122.5650 7.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 121.2460 7.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.9410 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 121.9020 5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4030 119.6200 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 119.1140 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1210 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 120.0460 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.8460 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.7750 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9240 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.1450 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.2050 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.4560 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 119.3570 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.6350 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 120.9590 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.4420 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 122.7520 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9230 123.6770 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.1630 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 122.0310 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.7390 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.2570 13.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.4910 14.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 120.0440 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.9350 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8310 13.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (122) 52_2H42_II260802140919497902219a > (122) CCCCn1c(C)ccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (122) -14.7 > (122) 416.49 > (122) 3.89 > (122) 99.5 > (122) 0.514 > (122) 0 > (122) 13 > (122) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101889b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.9430 124.2990 5.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6060 123.8230 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4330 124.4810 5.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 124.0610 6.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 122.9820 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7750 122.4780 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5560 121.0760 7.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.2060 8.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5460 118.8420 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2260 120.1690 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 120.0050 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1050 119.9540 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 120.0620 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.2390 11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.3070 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9010 120.5760 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9230 119.4810 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6120 119.7650 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 121.0910 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 121.5810 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1410 122.8910 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 123.8210 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 123.2900 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0930 122.1550 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4840 121.8590 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.4150 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.0230 14.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0600 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0630 15.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 120.0270 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2870 122.3400 7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5250 122.7590 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 1 M END > (123) 52_2H42_II2608021409194979101889b > (123) Cc1ccc(C[NH2+]C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (123) -14.7 > (123) 429.5 > (123) 2.44 > (123) 111.2 > (123) 0.451 > (123) 1 > (123) 16 > (123) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979105469a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.6520 119.4090 7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.5770 8.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6770 121.9540 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4010 121.8760 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 122.4690 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 123.8480 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2730 124.3610 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3290 123.4750 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1780 122.1380 6.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9110 121.6670 6.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 120.3770 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 120.1840 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 120.0070 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.0180 12.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.2140 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0670 120.4010 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6070 120.6410 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 119.5450 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 119.8160 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 121.1310 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.6060 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.9120 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8680 123.8280 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.3220 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 122.1980 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.9130 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.2950 13.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 119.7730 14.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.7870 14.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 119.6790 15.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.8620 13.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (124) 52_2H42_II2608021409194979105469a > (124) CC(CCc1cccnc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (124) -14.7 > (124) 414.47 > (124) 3.44 > (124) 107.4 > (124) 0.518 > (124) 0 > (124) 13 > (124) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105970a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.2120 123.9260 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 122.9910 10.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 123.3860 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 122.2470 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 121.9390 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.6490 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.3850 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2140 120.3450 9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.5830 8.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5830 119.2630 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2590 119.1760 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 118.0010 6.8460 F 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 120.1570 7.0680 F 0 0 0 0 0 0 0 0 0 0 0 0 29.4280 119.3350 5.3150 F 0 0 0 0 0 0 0 0 0 0 0 0 31.5950 121.6570 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 122.5220 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 123.1410 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 120.0960 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 119.8860 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 119.9340 12.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.1860 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.2010 13.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.2910 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.8100 14.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5830 15.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.7060 13.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 119.5660 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 119.8600 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 121.1890 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9550 121.6870 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 15 1 0 26 20 1 0 M END > (125) 52_2H42_II2608021409194979105970a > (125) Nc1nc2cc(-c3c(C(CC(F)(F)F)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (125) -14.7 > (125) 417.39 > (125) 3.76 > (125) 94.5 > (125) 0.674 > (125) 0 > (125) 14 > (125) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979112551a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.2460 122.0680 4.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4400 121.9060 6.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2630 123.2310 7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 123.5940 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 122.4680 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 121.1040 7.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2010 121.2010 6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2650 120.0570 6.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 119.9610 8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 119.9640 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.8050 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.8100 11.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 119.9900 12.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.1860 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.1880 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 120.4940 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7360 119.4370 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.7650 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 121.1070 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 121.6390 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 122.9420 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 123.9040 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 123.3000 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 122.1400 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3720 121.7940 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.4500 13.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.1700 14.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 120.1490 14.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 120.1900 15.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 120.0160 13.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 120.7830 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (126) 52_2H42_II2608021409194979112551a > (126) CC1CCCC(C[NH3+])(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (126) -14.7 > (126) 421.53 > (126) 2.29 > (126) 122.2 > (126) 0.597 > (126) 1 > (126) 15 > (126) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116328a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.3690 119.7280 5.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 119.9760 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7130 121.4590 4.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 121.9130 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 123.2660 6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 123.6420 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 122.6610 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3360 121.3250 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.2170 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2010 120.1450 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.9520 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 119.8960 11.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 120.0310 12.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.2270 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.2880 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8720 120.5010 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 119.3880 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 119.6480 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 120.9660 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 121.4300 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 122.7420 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1170 123.6530 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 123.1710 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 122.0480 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.7770 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.4260 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.0320 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.0470 14.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.0440 16.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.9960 13.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 120.9450 6.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 2 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (127) 52_2H42_II2608021409194979116328a > (127) CCCc1cccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (127) -14.7 > (127) 414.47 > (127) 3.25 > (127) 107.4 > (127) 0.519 > (127) 0 > (127) 16 > (127) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116806a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.2330 123.2490 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1930 121.7830 7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.8940 8.2870 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9520 120.6360 9.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 120.4050 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 120.1500 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.1180 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.3280 12.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.5800 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 120.7200 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.5500 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.7290 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 121.0180 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.4080 10.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 122.7310 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7640 123.5830 9.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 123.2340 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 122.1510 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 121.9680 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.2440 13.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.2780 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.8460 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.5690 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.8400 13.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5440 119.7390 7.7200 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3130 118.9330 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 120.2970 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0820 121.6190 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.0240 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 121.1110 6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 119.8120 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 119.3790 7.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 6 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 9 4 1 0 19 10 2 0 32 27 1 0 24 7 1 0 18 13 1 0 M CHG 1 3 1 M END > (128) 52_2H42_II2608021409194979116806a > (128) CC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)c1ccccn1 > (128) -14.7 > (128) 430.49 > (128) 2.0 > (128) 111.9 > (128) 0.447 > (128) 1 > (128) 13 > (128) A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979118938a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0790 124.1160 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 123.1650 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 123.5380 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 122.3890 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 122.0550 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.7620 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.4730 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 120.3900 9.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.5530 8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4380 119.6710 7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9280 119.7970 6.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4000 120.8030 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 121.6910 6.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 121.5790 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 122.4330 7.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 122.7920 7.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8460 121.6270 6.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 122.1420 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1340 123.5220 7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 120.1440 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 119.9760 11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0480 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2970 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.4420 13.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 119.9170 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.8780 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.7730 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.8980 13.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.6960 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 120.0130 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.3480 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.8670 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 16 1 0 28 22 1 0 M END > (129) 52_2H42_II2608021409194979118938a > (129) Nc1nc2cc(-c3c(-c4ccccc4OC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (129) -14.7 > (129) 427.46 > (129) 3.91 > (129) 103.8 > (129) 0.512 > (129) 0 > (129) 13 > (129) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119721b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.7550 123.0060 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8090 123.3110 6.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6140 123.5360 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 122.2000 6.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2550 122.4300 5.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5230 121.1420 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0780 119.9310 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6110 120.2730 7.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5640 120.0450 8.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0700 119.9990 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7870 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.7450 11.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.9380 12.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.1800 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 120.2210 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7690 120.5060 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.4400 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.7590 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 121.0970 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 121.6240 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 122.9280 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 123.8850 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 123.2900 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.1350 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 121.8020 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.3470 13.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.5590 14.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.1080 14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 120.0100 16.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.8670 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 121.7430 7.5700 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9350 122.7470 7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 6 31 4 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (130) 52_2H42_II2608021409194979119721b > (130) CC(C)C1C2CCC([NH2+]c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C1C2 > (130) -14.7 > (130) 433.54 > (130) 2.58 > (130) 111.2 > (130) 0.548 > (130) 1 > (130) 17 > (130) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121285b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8650 123.5980 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.6920 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.1340 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.0170 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.7550 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.4800 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 120.2690 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 120.1460 9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.2090 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 121.2750 7.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1500 121.4270 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1940 122.2500 6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.6780 5.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 122.5970 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 123.1550 7.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9470 122.7120 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2120 122.0520 6.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4060 120.7960 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.9830 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.8990 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0060 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1960 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.2660 13.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.5350 14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.0880 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.9660 15.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8990 13.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 119.3610 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 119.6080 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 120.9240 10.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6670 121.3770 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 15 14 1 1 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 15 1 0 M CHG 1 13 -1 M END > (131) 52_2H42_II2608021409194979121285b > (131) Nc1nc2cc(-c3c(CC4(C(=O)[O-])CC5CC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (131) -14.7 > (131) 418.43 > (131) 1.02 > (131) 134.7 > (131) 0.646 > (131) -1 > (131) 15 > (131) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979125508a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1360 123.9160 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 122.9830 10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 123.3570 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9590 122.2280 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 121.9160 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.6310 11.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.3580 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.2320 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.3610 8.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4820 120.0360 7.6880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8980 119.3830 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.2260 5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 121.2540 6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2540 121.8690 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 123.3750 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5840 123.5760 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 122.4300 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.9440 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.7880 11.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 119.9190 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.2020 12.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.2910 13.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.3880 14.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.8980 15.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.7040 16.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7370 13.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.5610 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.8640 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 121.1860 10.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.6850 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 10 1 0 26 20 1 0 17 13 1 0 M CHG 1 9 1 M END > (132) 52_2H42_II2608021409194979125508a > (132) Nc1nc2cc(-c3c([NH2+]C4CCC45CCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (132) -14.7 > (132) 405.48 > (132) 2.23 > (132) 111.1 > (132) 0.579 > (132) 1 > (132) 16 > (132) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130063a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8410 123.6960 10.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 122.8070 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 123.2650 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.1560 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.9160 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.6490 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.4610 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 120.4120 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.5500 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 121.9920 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5170 122.8830 8.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 122.8240 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 122.1560 5.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6410 122.1050 4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 122.7230 5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9680 123.3750 6.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8910 123.4100 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 119.3570 7.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2200 119.6720 7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.1940 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0610 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.1250 12.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3200 11.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.4330 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 119.9670 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9840 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9150 15.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 120.0120 13.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.5150 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.7430 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.0530 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.4900 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 12 1 0 M END > (133) 52_2H42_II2608021409194979130063a > (133) Nc1nc2cc(-c3c(C4(CCc5cccnc5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (133) -14.7 > (133) 426.48 > (133) 3.37 > (133) 107.4 > (133) 0.507 > (133) 0 > (133) 13 > (133) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130488a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0260 123.7970 10.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 122.8750 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.2880 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.1580 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.8740 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.5940 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.3530 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.2180 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.3750 8.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3430 119.0220 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 119.1660 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 120.4140 5.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 121.7030 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 121.5110 7.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4210 121.2100 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4960 122.1640 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 123.6250 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6650 123.8100 7.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0450 122.8670 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.9070 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.7650 11.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 119.9260 12.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.2160 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.3200 13.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.4780 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9590 14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.7790 15.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.7590 13.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4890 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.7600 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 121.0830 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 121.5620 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 28 22 1 0 19 14 1 0 M CHG 1 12 1 M END > (134) 52_2H42_II2608021409194979130488a > (134) Nc1nc2cc(-c3c(C4CC[NH2+]CC45CCCOC5)ccc4c3OCC(=O)N4)ccn2n1 > (134) -14.7 > (134) 435.51 > (134) 1.16 > (134) 120.4 > (134) 0.556 > (134) 1 > (134) 15 > (134) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133831a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.0780 119.4110 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.6650 8.4700 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5870 121.4000 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 122.7910 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 123.4670 6.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3780 122.7350 5.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1820 121.3740 5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 120.6860 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 120.8920 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8700 122.1040 4.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2640 123.2680 5.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0860 120.4260 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.1700 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.9610 11.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.9960 12.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.2520 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 120.4840 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.7720 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.7020 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 120.0190 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 121.3560 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 121.8730 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.1790 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1720 124.1310 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 123.5530 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.4020 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 122.0690 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.3400 13.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 119.8410 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 119.7560 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.6040 16.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 119.7970 13.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 11 6 1 0 32 15 1 0 26 21 1 0 M END > (135) 52_2H42_II2608021409194979133831a > (135) CC(c1ccc2c(c1)CCO2)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (135) -14.7 > (135) 427.46 > (135) 3.4 > (135) 103.8 > (135) 0.519 > (135) 0 > (135) 13 > (135) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135800a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.1890 123.9540 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3210 122.4900 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 121.9860 5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6960 120.6410 5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6670 119.7750 5.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.2790 5.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 121.6160 6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8430 122.1220 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 121.9410 7.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.4710 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.3200 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.1000 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.9250 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9720 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.1870 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.3570 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.5610 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 119.4370 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.6790 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 120.9920 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.4400 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 122.7560 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9270 123.6560 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 123.2020 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.0860 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 121.8330 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.1830 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3420 14.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8840 14.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.6810 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.7750 13.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (136) 52_2H42_II2608021409194979135800a > (136) Cc1ccncc1CCCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (136) -14.7 > (136) 414.47 > (136) 3.19 > (136) 107.4 > (136) 0.519 > (136) 0 > (136) 14 > (136) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979141077a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1360 123.8990 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0580 122.9450 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 123.3110 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 122.1580 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 121.8240 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 120.5330 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.2520 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.0900 9.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.1670 8.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 121.2790 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 121.4090 5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8150 121.4950 6.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 122.6190 8.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 123.8160 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 123.5180 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3050 122.2440 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 121.0540 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.8890 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 119.8010 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 119.9340 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.1600 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.2280 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.5560 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0450 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.8970 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.8140 13.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.4650 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.7830 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.1200 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 121.6390 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 M CHG 1 12 1 M END > (137) 52_2H42_II2608021409194979141077a > (137) Nc1nc2cc(-c3c(CC4(C[NH3+])CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (137) -14.7 > (137) 407.5 > (137) 2.04 > (137) 122.2 > (137) 0.611 > (137) 1 > (137) 13 > (137) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916375a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8990 123.7610 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 122.8430 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 123.2560 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 122.1270 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 121.8480 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 120.5730 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.3380 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 120.1770 9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.2210 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 121.5840 7.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 122.4600 7.9440 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6710 123.7280 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 122.5910 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 121.8930 5.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3530 120.5270 5.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7500 120.6470 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7170 121.3850 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0390 122.7490 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.9830 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.9490 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.1020 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.2950 12.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.5070 13.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.1370 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1620 14.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.1880 15.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 120.0910 13.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6800 119.4670 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 119.7330 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 121.0540 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.5290 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 11 1 0 27 21 1 0 18 13 1 0 M CHG 1 10 1 M END > (138) 52_2H42_II260802140919497916375a > (138) Nc1nc2cc(-c3c(C[NH2+]C4CC45CCCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (138) -14.7 > (138) 419.51 > (138) 2.1 > (138) 111.1 > (138) 0.6 > (138) 1 > (138) 13 > (138) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917397b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7220 118.4450 4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 119.2300 5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8420 120.1630 4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 121.0370 5.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.3780 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3260 121.0870 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.3720 8.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.2500 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.0490 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 119.9320 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 120.0110 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2200 12.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3530 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.5770 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 119.4660 10.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 119.7230 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.0370 10.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6930 121.5000 10.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 122.8100 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.7170 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.2400 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.1200 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2330 121.8510 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.3620 13.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 119.8660 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.8870 14.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8260 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.9060 13.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4110 122.4760 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 123.1240 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 122.4530 5.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 123.1050 4.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 -1 M END > (139) 52_2H42_II260802140919497917397b > (139) CCCc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccc1[O-] > (139) -14.7 > (139) 428.47 > (139) 2.93 > (139) 117.6 > (139) 0.505 > (139) -1 > (139) 15 > (139) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497924498a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.1610 124.3680 5.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7470 123.7150 7.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8360 122.7300 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 123.0590 6.8750 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0340 122.0990 8.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 121.6020 7.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4610 120.2220 8.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.1740 10.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.8550 10.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 119.7900 11.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0250 12.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3290 12.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.4130 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.7270 11.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.6790 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 120.0150 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 121.3530 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.8900 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.1860 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 124.1490 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.5340 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 122.3780 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 122.0250 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.6050 13.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.2400 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.1180 15.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.0940 16.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9710 13.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 121.5920 6.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2660 121.3740 5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 122.3960 5.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (140) 52_2H42_II260802140919497924498a > (140) CC(C)C1CC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (140) -14.7 > (140) 421.5 > (140) 3.3 > (140) 103.8 > (140) 0.67 > (140) 0 > (140) 16 > (140) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942100a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.4190 121.4380 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 121.8570 5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7430 121.3300 5.7040 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0440 119.8660 6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 119.8780 7.2450 N 0 0 1 0 0 0 0 0 0 0 0 0 32.4100 120.3700 6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 121.7320 6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 122.2610 6.3770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6480 122.2090 7.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.7450 8.4030 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1280 120.4780 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 120.1830 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0080 119.9280 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9490 12.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.2120 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.4690 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.6750 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 119.5510 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5650 119.7950 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 121.1080 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 121.5590 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 122.8750 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0250 123.7770 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 123.3140 10.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.1980 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 121.9440 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.1700 13.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.2130 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7220 14.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.4450 15.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.6670 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 1 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 10 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (141) 52_2H42_II260802140919497942100a > (141) C=CC1C[NH+]2CCC1CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (141) -14.7 > (141) 417.49 > (141) 1.46 > (141) 99.0 > (141) 0.561 > (141) 1 > (141) 13 > (141) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945515a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1890 124.1080 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1090 123.1520 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.5210 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 122.3660 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4120 122.0300 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7940 120.7320 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.4390 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0860 120.3710 9.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.5590 8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 121.7970 7.6560 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5120 122.4560 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 121.7480 6.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0910 122.5370 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2580 121.9150 5.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4000 122.6740 5.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4670 124.0030 5.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3410 124.5950 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 123.9160 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.0790 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 119.8600 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 119.9360 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7930 120.2240 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 120.2540 13.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.3810 14.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.8350 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5930 15.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.6950 13.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.6670 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.9860 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 121.3250 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8630 121.8490 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 1 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 10 1 0 18 13 1 0 27 21 1 0 M END > (142) 52_2H42_II260802140919497945515a > (142) Nc1nc2cc(-c3c(CC4CC4c4ccncc4)ccc4c3OCC(=O)N4)ccn2n1 > (142) -14.7 > (142) 412.45 > (142) 3.05 > (142) 107.4 > (142) 0.533 > (142) 0 > (142) 12 > (142) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954545a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3770 120.3370 9.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6240 120.7240 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5940 119.7770 9.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 120.4790 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 120.1090 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9650 121.0560 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.6210 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2330 120.4650 9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.7350 8.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6400 121.6900 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 123.0690 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 123.9140 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2940 123.3880 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0820 124.2010 5.1810 F 0 0 0 0 0 0 0 0 0 0 0 0 33.2700 122.0300 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 121.1840 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.4450 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9640 119.0400 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 119.3640 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 120.1050 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 119.8780 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 120.0110 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8660 120.3810 12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 120.5850 13.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.0290 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 119.8450 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.6860 15.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.8000 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 122.4610 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2820 122.8070 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 121.8280 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 121.9690 10.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 9 17 1 6 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 10 1 0 19 17 1 0 28 22 1 0 M END > (143) 52_2H42_II260802140919497954545a > (143) Nc1nc2cc(-c3c(C(c4ccc(F)cc4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (143) -14.7 > (143) 429.46 > (143) 3.99 > (143) 94.5 > (143) 0.512 > (143) 0 > (143) 13 > (143) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956061a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1120 121.3200 3.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 121.3670 5.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.2040 5.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5300 120.0050 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 118.9190 6.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2370 121.1770 7.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.8940 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.6230 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.3760 9.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 120.1030 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0650 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.2810 12.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.5520 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5030 120.7260 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 119.5800 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.7900 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7720 121.0900 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4860 121.5030 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 122.8220 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6150 123.6960 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8850 123.3020 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 122.2060 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0140 121.9880 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7250 120.1700 13.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.2850 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 119.8020 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.5170 15.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 119.7720 13.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 122.3350 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 123.5800 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 122.4290 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7110 123.7180 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 2 2 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (144) 52_2H42_II260802140919497956061a > (144) Cc1[nH]c(=O)c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1C > (144) -14.7 > (144) 430.47 > (144) 2.51 > (144) 127.4 > (144) 0.458 > (144) 0 > (144) 14 > (144) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965876a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8110 123.9050 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 122.9680 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 123.3580 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 122.2190 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 121.9070 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 120.6190 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.3480 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.2100 9.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.3020 8.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 121.5530 7.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 121.4500 6.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 122.4650 5.8970 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3240 123.5180 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7770 123.4130 7.5260 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7250 123.9530 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6850 122.8520 5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6830 121.8380 5.9540 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0260 121.9080 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 119.9580 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 119.8500 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.9990 11.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.2510 11.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 120.3630 12.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.5400 14.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7590 120.0700 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 119.9310 15.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.8710 13.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5200 119.5390 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 119.8360 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8000 121.1640 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5450 121.6620 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 17 16 1 6 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 18 14 1 0 M END > (145) 52_2H42_II260802140919497965876a > (145) Nc1nc2cc(-c3c(COCC4CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (145) -14.7 > (145) 419.49 > (145) 3.26 > (145) 103.8 > (145) 0.658 > (145) 0 > (145) 12 > (145) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966733a RDKit 3D 31 37 0 0 0 0 0 0 0 0999 V2000 33.2240 122.3830 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2300 121.6500 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 120.5050 6.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5420 121.2900 5.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 121.6710 6.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2890 120.4900 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0490 119.1730 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 119.4930 7.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5700 120.3410 8.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1210 120.2050 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.9100 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9930 119.7790 11.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9460 12.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.2380 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.3690 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.6470 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.5690 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 119.8750 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 121.2100 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 121.7190 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 123.0250 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 123.9710 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 123.4090 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0490 122.2610 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 121.9410 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.3480 13.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.5540 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 120.0140 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.8470 16.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.7890 13.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 121.7310 7.8260 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 2 1 6 8 3 1 0 15 10 1 0 25 16 2 0 31 5 1 0 30 13 1 0 24 19 1 0 M END > (146) 52_2H42_II260802140919497966733a > (146) C=C1C2CC3CCC2C(c2ccc4c(c2-c2ccn5nc(N)nc5c2)OCC(=O)N4)C13 > (146) -14.7 > (146) 413.48 > (146) 3.63 > (146) 94.5 > (146) 0.626 > (146) 0 > (146) 16 > (146) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497968176a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2220 123.8140 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1580 122.8860 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 123.2900 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 122.1560 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4700 121.8580 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 120.5730 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 120.3210 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1870 120.1510 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.2100 8.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 121.2120 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2480 122.5860 7.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 123.4990 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 123.0400 6.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4870 123.9470 5.3130 F 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 121.6730 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0480 121.1880 4.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5150 121.0580 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 119.8260 4.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 120.7730 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.9440 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 119.8840 11.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 120.0280 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 120.2440 12.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.4430 13.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.0710 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 120.0490 14.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.0330 16.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 119.9820 13.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.4840 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5910 119.7690 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 121.0940 10.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 121.5820 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 16 1 0 M END > (147) 52_2H42_II260802140919497968176a > (147) Nc1nc2cc(-c3c(Cc4ccc(F)c(C5CC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (147) -14.7 > (147) 429.46 > (147) 3.92 > (147) 94.5 > (147) 0.513 > (147) 0 > (147) 14 > (147) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497976157c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.5310 123.2390 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 122.4800 8.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.9590 8.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7850 119.9330 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 118.7350 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 117.7360 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 117.9100 6.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.0810 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 120.0930 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 121.2500 7.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5790 121.6170 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 120.6290 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 120.4490 9.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 120.1610 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.0580 12.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.2350 12.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.5200 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.6720 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 119.5110 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.6970 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 120.9900 10.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.3850 10.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.7070 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 123.5640 10.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 123.2060 10.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.1200 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2490 121.9240 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.0800 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.1630 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 119.7230 14.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.4250 15.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.7520 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (148) 52_2H42_II260802140919497976157c > (148) CCC(c1ccccc1OC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (148) -14.7 > (148) 429.48 > (148) 3.86 > (148) 103.8 > (148) 0.499 > (148) 0 > (148) 14 > (148) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497978842a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 25.8960 120.5670 6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3000 120.2030 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 119.9100 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 119.5430 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.6940 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 120.4360 9.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 120.2360 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1640 120.0060 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.9720 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.1600 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.3890 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 120.5660 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0160 119.4360 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 119.6580 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2110 120.9590 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 121.3880 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0730 122.6990 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 123.5820 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 123.1640 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0580 122.0620 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4620 121.8300 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 120.0730 13.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.2050 14.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.7590 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.5100 15.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 119.7210 13.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.9850 6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3110 122.3440 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 122.0970 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (149) 52_2H42_II260802140919497978842a > (149) CC#CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (149) -14.7 > (149) 387.44 > (149) 3.14 > (149) 94.5 > (149) 0.673 > (149) 0 > (149) 12 > (149) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497982722a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9610 119.9280 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 120.3020 4.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5440 121.8090 4.9510 N 0 0 2 0 0 0 0 0 0 0 0 0 34.8090 122.5120 5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 122.1710 5.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1510 121.1720 5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 121.4800 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 121.4910 7.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5240 120.0610 8.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.0450 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.8030 10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.7920 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 120.0160 12.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.2600 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.2810 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.5660 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.4950 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.8080 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.1430 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 121.6620 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 122.9680 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1070 123.9200 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 123.3400 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.1890 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.8590 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.5390 13.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.1960 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 120.1640 14.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 120.2000 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 120.0230 13.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 122.4390 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 122.1750 7.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 3 1 M END > (150) 52_2H42_II260802140919497982722a > (150) CC[NH+](C)C1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (150) -14.7 > (150) 435.55 > (150) 1.95 > (150) 99.0 > (150) 0.569 > (150) 1 > (150) 13 > (150) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497983272a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.3670 119.3630 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2160 120.1720 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0860 121.1760 6.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5910 121.0360 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9520 119.5860 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4600 119.4200 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0180 120.3850 8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6420 121.8300 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1330 121.9950 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.8420 8.3440 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2500 122.2470 8.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.5910 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.4140 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 120.1650 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.0990 12.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.2780 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.5190 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 120.7220 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.5980 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 119.8380 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.1510 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 121.6020 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 122.9190 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8070 123.8160 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.3610 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 122.2440 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 121.9910 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.1750 13.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.2340 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.8230 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.5530 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.8300 13.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 3 1 M END > (151) 52_2H42_II260802140919497983272a > (151) CC([NH2+]C1CCCCC1)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (151) -14.7 > (151) 437.52 > (151) 1.63 > (151) 131.4 > (151) 0.48 > (151) 1 > (151) 13 > (151) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497997051b RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 27.6540 121.3300 6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9810 121.4260 6.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7250 121.4580 5.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 121.9220 5.5230 N 0 0 2 0 0 0 0 0 0 0 0 0 32.1480 120.8790 5.8470 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1840 121.7460 6.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 122.7400 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 122.6190 6.8650 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9840 121.6410 7.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6360 120.2630 7.9160 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1770 120.1770 9.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 119.8750 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0400 119.8030 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 120.0040 12.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.2750 11.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 120.3600 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8600 120.6030 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9090 119.5180 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 119.7980 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 121.1120 10.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 121.5880 10.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0740 122.8820 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 123.7940 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.2880 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0330 122.1700 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 121.8820 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.5150 12.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.0990 14.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 120.0460 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0300 15.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.9480 13.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5620 119.7760 6.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 1 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 9 2 1 6 16 11 1 0 26 17 2 0 8 4 1 0 31 14 1 0 32 5 1 0 25 20 1 0 M CHG 1 4 1 M END > (152) 52_2H42_II260802140919497997051b > (152) C=C1C[NH+]2C3CCC2C1C(c1ccc2c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N2)C3 > (152) -14.7 > (152) 429.5 > (152) 1.4 > (152) 99.0 > (152) 0.535 > (152) 1 > (152) 13 > (152) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131561122a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.7460 121.7500 16.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 121.1980 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.3340 14.7320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9120 121.0360 13.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.6240 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 120.9980 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.6480 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 120.9880 8.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 121.5780 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8130 121.6900 6.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 121.1590 7.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0650 120.7180 8.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 120.0570 9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6660 120.3310 8.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5480 120.1640 7.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 121.1420 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3910 119.9640 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 119.5940 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4260 118.8770 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4040 119.2830 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5860 118.5560 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7660 117.4370 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7480 117.0730 11.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8610 115.8530 12.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1900 116.1040 13.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2570 115.6250 12.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3150 114.6060 11.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3730 113.7770 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5900 117.7900 11.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 119.9230 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 119.6070 13.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 119.8740 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5660 119.6640 15.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 1 24 26 1 0 24 27 1 0 27 28 1 0 23 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (153) 52_2H42_II260802142803131561122a > (153) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cccc(C(C)(O)CC)n3)c2NC1=O > (153) -14.7 > (153) 448.55 > (153) 2.42 > (153) 105.9 > (153) 0.556 > (153) 1 > (153) 16 > (153) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131579318a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.4650 122.1980 15.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6570 120.6900 15.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.0850 14.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6280 120.7810 13.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.5500 12.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5170 120.7930 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.6410 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3350 120.8900 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 121.3080 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 121.4650 6.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 121.1730 7.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9550 120.8160 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 120.5100 9.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5930 120.2220 8.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2800 121.2190 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 121.1910 6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4380 120.2370 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 120.0060 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6500 119.5520 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0640 119.6850 9.3620 C 0 0 2 0 0 0 0 0 0 0 0 0 35.4680 119.3830 8.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9920 120.8180 8.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 34.7260 121.5760 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5310 122.2720 7.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3150 122.9510 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3060 122.9140 5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4720 122.2530 5.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6430 121.6020 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6130 120.1640 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.9910 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7440 120.0570 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 120.0060 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 6 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 22 20 1 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (154) 52_2H42_II260802142803131579318a > (154) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC3CC3c3cccnc3)c2NC1=O > (154) -14.7 > (154) 430.53 > (154) 2.48 > (154) 85.7 > (154) 0.651 > (154) 1 > (154) 14 > (154) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823307269a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8370 122.7000 15.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 121.1970 15.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.3860 14.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8150 121.0640 13.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.6260 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.8710 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.5170 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.8620 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 121.7400 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2500 121.8490 6.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2710 121.0660 7.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.3910 8.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.4460 8.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 119.7670 8.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 119.9750 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9540 121.1110 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.9080 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 119.4290 8.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7770 120.2170 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 119.5310 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2720 120.0890 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0800 121.3730 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0530 122.1860 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4050 123.3460 6.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0160 124.5770 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0480 123.2580 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8480 122.1100 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6630 121.5720 7.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.6740 11.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7330 120.0340 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.8510 13.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7300 120.1450 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 120.1250 15.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 2 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (155) 52_2H42_II260802143321823307269a > (155) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4cn(C)nc4c3)cc2NC1=O > (155) -14.7 > (155) 443.53 > (155) 2.21 > (155) 90.6 > (155) 0.506 > (155) 1 > (155) 15 > (155) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233122389a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.7600 122.0280 15.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 120.9410 16.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.1990 15.0280 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8930 120.8840 13.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 120.5430 12.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.8260 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.5650 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.9330 9.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 121.7060 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6240 121.7890 6.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 121.0520 7.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8000 120.5160 8.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 119.6630 9.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.8260 8.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 119.7970 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3900 120.9420 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0020 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 119.7160 9.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2660 119.3730 9.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8520 120.6880 8.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9940 120.9420 7.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9140 122.1110 6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3920 123.3900 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2450 124.4750 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6260 124.2920 6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1570 123.0260 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3060 121.9410 6.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.7560 11.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 120.0150 12.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.7960 14.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.9900 15.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.9130 16.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (156) 52_2H42_II2608021433218233122389a > (156) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3Cc3ccccc3)cc2NC1=O > (156) -14.7 > (156) 429.54 > (156) 3.08 > (156) 72.8 > (156) 0.655 > (156) 1 > (156) 17 > (156) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823333592a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0620 122.3370 15.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 121.1150 16.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.3160 15.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9390 120.9650 13.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.5410 12.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.7510 11.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.4120 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.7390 9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 121.5780 8.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0810 121.7010 7.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1110 120.9630 7.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4890 120.3040 8.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5590 119.4110 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 119.7900 9.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8680 119.9750 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 121.0550 7.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 119.8510 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.3700 9.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6930 120.1630 8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9680 119.5870 8.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0810 120.2790 8.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9310 121.5480 7.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0270 122.2600 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8390 123.5170 6.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5490 124.0020 6.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4510 123.3140 6.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6570 122.1410 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5770 121.4640 8.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.6550 11.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 120.0010 12.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 119.8540 13.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.1360 15.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.1500 16.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (157) 52_2H42_II260802143321823333592a > (157) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4cccnc4c3)cc2NC1=O > (157) -14.7 > (157) 440.53 > (157) 2.88 > (157) 85.7 > (157) 0.511 > (157) 1 > (157) 15 > (157) A:HOH86;A:Y612;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823371221a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7550 122.3450 15.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 120.8420 16.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.0260 14.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9120 120.6510 13.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.3330 12.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.6480 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.4010 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.8770 8.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 121.8330 7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 122.1580 6.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9320 121.3160 7.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0150 120.6190 8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 119.7870 8.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5970 120.4060 8.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 120.6130 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 121.3970 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 119.8130 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 119.4090 9.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3790 120.2220 8.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 35.4470 119.3420 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0020 119.4500 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2620 118.5880 5.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 118.8880 4.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8560 120.0220 4.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5670 120.9290 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 121.9240 5.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2080 120.6040 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1740 121.3680 7.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.5330 11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 119.7870 12.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 119.5240 13.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.7190 15.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.5660 16.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 21 1 0 M CHG 2 14 1 26 -1 M END > (158) 52_2H42_II260802143321823371221a > (158) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3Cc4cccc([O-])c4C3)cc2NC1=O > (158) -14.7 > (158) 444.54 > (158) 1.77 > (158) 95.8 > (158) 0.641 > (158) 0 > (158) 15 > (158) A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300285b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.4630 123.3240 6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0150 123.5250 6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8270 123.6910 6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 123.9330 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6460 122.9100 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6680 121.4700 7.2810 N 0 0 2 0 0 0 0 0 0 0 0 0 31.5270 121.3250 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 120.6160 5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 119.2210 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 119.1210 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.4700 8.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2440 120.3610 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.1370 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1010 120.0430 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2300 120.1680 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.3890 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.4920 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9080 120.7350 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 119.6460 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 119.9290 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 121.2540 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 121.7440 10.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1500 123.0470 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1950 123.9700 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 123.4440 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 122.3140 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4890 122.0210 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.5540 13.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.2390 14.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 120.1640 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.1200 15.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 120.0930 13.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (159) 52_2H42_II260807195421470300285b > (159) CC#CCC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (159) -14.7 > (159) 431.52 > (159) 1.83 > (159) 99.0 > (159) 0.548 > (159) 1 > (159) 17 > (159) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260807204520909700048a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 35.3910 113.4550 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5950 114.7100 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4210 115.7950 11.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 35.7460 116.8040 10.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8420 117.8270 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9150 118.5940 9.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0690 119.6920 9.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 120.4960 8.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2440 121.1510 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9180 121.7670 6.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6210 121.4920 6.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0880 120.7340 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 120.2970 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8500 121.1380 6.2810 N 0 0 2 0 0 0 0 0 0 0 0 0 29.4490 120.5830 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4450 119.0800 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5740 121.3010 4.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 122.0390 5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1410 120.0080 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 119.2470 11.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.6370 12.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 119.8310 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.2180 13.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.3620 13.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.3910 14.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 120.7580 15.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3030 122.2660 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7230 120.1610 14.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 120.2660 15.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.7880 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9270 118.1480 11.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 117.3850 12.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7170 116.2840 13.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7930 115.7080 14.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 17 18 1 0 7 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 20 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 33 3 1 0 31 5 1 0 12 8 2 0 30 21 1 0 18 11 1 0 M CHG 1 14 1 M END > (160) 52_2H42_II260807204520909700048a > (160) CC[C@H]1Oc2cc(-c3cnn4c3C[NH+](CC)CC4)cc(-c3cc(=O)n(CC)c(=O)[nH]3)c2NC1=O > (160) -14.7 > (160) 465.53 > (160) 0.61 > (160) 115.4 > (160) 0.511 > (160) 1 > (160) 17 > (160) A:HOH86;A:Y612;A:N662;A:S663;A:I665;A:L765;A:I768;A:A779;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904905b RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.0210 123.8570 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 122.9190 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 123.3050 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.1650 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.8500 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.5650 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.2890 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 120.2030 9.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.3810 8.0040 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2360 119.5930 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3350 120.6180 5.7240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0360 121.4180 5.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 121.8010 7.3720 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7520 122.4710 7.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1340 121.8520 7.3290 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2710 122.7930 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4310 122.3080 7.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9990 124.0300 7.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 121.6830 6.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3840 119.9730 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.7790 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.8530 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.1160 11.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 120.1690 12.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.2890 14.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 119.7790 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.5690 15.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 119.6400 13.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.4880 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.7870 10.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.1130 10.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.6160 10.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 1 15 16 1 6 16 17 2 0 16 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 19 11 1 1 M CHG 1 18 -1 M END > (161) 52_2H42_II260802140919497904905b > (161) Nc1nc2cc(-c3c(C4CC5CC4C4C(C(=O)[O-])C54)ccc4c3OCC(=O)N4)ccn2n1 > (161) -14.6 > (161) 430.44 > (161) 1.04 > (161) 134.7 > (161) 0.634 > (161) -1 > (161) 14 > (161) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100174a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1850 124.2070 10.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 123.2250 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 123.5510 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 122.3770 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3070 122.0050 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.7070 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.4010 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 120.3130 9.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.5090 8.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8450 119.2240 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 119.6070 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.3980 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 121.0570 7.2950 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4080 122.5700 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 123.0700 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9890 122.5910 7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9700 123.4170 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 124.3310 6.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 124.1170 6.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.0210 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.8180 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9060 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.1970 12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.2610 13.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.2740 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7920 14.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5620 15.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.6770 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.6690 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 120.0210 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.3660 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 121.9290 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 2 0 28 22 1 0 M CHG 1 13 1 M END > (162) 52_2H42_II2608021409194979100174a > (162) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccon4)ccc4c3OCC(=O)N4)ccn2n1 > (162) -14.6 > (162) 432.46 > (162) 1.22 > (162) 125.0 > (162) 0.443 > (162) 1 > (162) 14 > (162) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100258a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.1260 119.5410 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.8370 8.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4780 121.6730 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7020 123.1320 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0830 123.7360 7.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2630 122.7950 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3360 123.5090 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5550 124.0510 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 124.2670 5.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 120.5870 9.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.3620 9.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 120.1120 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 120.0930 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.3110 11.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.5560 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.7520 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.6310 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.8670 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 121.1720 10.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.6130 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.9210 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8400 123.8110 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 123.3710 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.2650 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.0180 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.2360 12.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.3510 14.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.8690 14.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.6010 15.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.8210 13.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (163) 52_2H42_II2608021409194979100258a > (163) CC(CCC1CCCO1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (163) -14.6 > (163) 407.47 > (163) 3.37 > (163) 103.8 > (163) 0.672 > (163) 0 > (163) 12 > (163) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103126b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1190 119.0800 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 119.8860 6.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0110 121.0860 5.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 120.2050 7.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2240 120.6270 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.3990 10.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.0430 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.8120 11.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9260 12.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.2600 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.4900 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 120.8010 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5250 119.7840 11.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2280 120.1130 11.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 121.4140 10.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 121.9240 10.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 123.1740 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0230 124.0960 10.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.5210 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.4120 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 122.0740 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7760 120.3200 13.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.3860 14.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 119.8210 15.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.5670 16.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 119.6700 13.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 121.2570 7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5320 120.8560 6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5210 121.8060 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2300 123.1640 6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 123.5770 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 122.6310 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (164) 52_2H42_II2608021409194979103126b > (164) C[NH+](C)C(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (164) -14.6 > (164) 429.5 > (164) 1.74 > (164) 99.0 > (164) 0.449 > (164) 1 > (164) 15 > (164) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103688a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.9630 124.5480 6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 123.5530 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 123.5720 7.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2470 122.2690 6.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 121.6730 7.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9050 121.4710 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0610 120.3480 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0760 119.3850 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.2530 8.0400 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7370 120.1420 9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 119.8730 9.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7520 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 119.9070 11.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.1770 11.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.2900 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 120.5610 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4970 119.4810 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 119.7830 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 121.1150 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5390 121.6240 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 122.9300 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8300 123.8690 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.3100 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 122.1630 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0890 121.8460 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.3050 12.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.3800 14.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9470 14.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 119.8020 15.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.7700 13.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 121.5080 6.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 122.3210 5.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 4 31 2 0 31 32 1 0 32 2 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (165) 52_2H42_II2608021409194979103688a > (165) Cc1cc(C2CCC[NH+]2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1 > (165) -14.6 > (165) 432.46 > (165) 1.66 > (165) 125.0 > (165) 0.45 > (165) 1 > (165) 13 > (165) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103872a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.1360 120.3800 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0580 121.5670 6.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9270 122.0360 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 121.3660 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 119.9920 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0440 119.9980 9.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.8720 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.8450 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 119.9750 12.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.1460 11.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.1710 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.4460 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.3730 10.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.6790 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 121.0100 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.5230 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 122.8240 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 123.7660 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2950 123.2010 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.0540 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 121.7310 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2470 12.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.5880 14.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 120.1540 14.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 120.0690 15.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.9230 13.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 121.3350 5.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 121.7450 6.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 123.1930 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6470 123.6720 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 122.5230 8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (166) 52_2H42_II2608021409194979103872a > (166) C[NH+](C)C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCC1 > (166) -14.6 > (166) 421.53 > (166) 1.7 > (166) 99.0 > (166) 0.596 > (166) 1 > (166) 13 > (166) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104135a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8400 121.9970 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 121.9410 7.8980 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8740 122.7940 7.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0560 122.5520 7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3610 122.4350 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5500 122.0330 6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4470 122.5430 5.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6410 123.8290 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2050 123.6350 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.4900 8.3500 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2680 119.4450 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2240 120.3500 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.1200 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0890 119.9820 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 120.0610 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.2800 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.4330 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8900 120.6630 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9560 119.5660 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6540 119.8380 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 121.1540 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9640 121.6370 10.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 122.9470 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 123.8700 10.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.3500 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.2190 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4340 121.9340 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.3950 13.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.0600 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.9640 14.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.8740 15.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 119.9370 13.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 10 1 M END > (167) 52_2H42_II2608021409194979104135a > (167) CC(CC1CCCCC1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (167) -14.6 > (167) 435.55 > (167) 2.81 > (167) 99.0 > (167) 0.572 > (167) 1 > (167) 12 > (167) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105970b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8150 123.7910 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 122.8850 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 123.3210 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 122.2010 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 121.9370 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.6600 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.4410 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9020 120.4620 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.7230 8.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0530 119.4100 7.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 119.3750 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 118.4360 7.9160 F 0 0 0 0 0 0 0 0 0 0 0 0 28.0190 120.5700 7.5070 F 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 119.1320 5.9520 F 0 0 0 0 0 0 0 0 0 0 0 0 31.3660 121.6570 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 122.5090 6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3260 123.1630 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 120.2540 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 120.0250 11.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.0140 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.2250 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.1790 13.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.2540 14.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7260 119.8150 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 119.5730 15.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.7690 13.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 119.5430 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 119.7950 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 121.1130 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6090 121.5700 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 15 1 0 26 20 1 0 M END > (168) 52_2H42_II2608021409194979105970b > (168) Nc1nc2cc(-c3c(C(CC(F)(F)F)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (168) -14.6 > (168) 417.39 > (168) 3.76 > (168) 94.5 > (168) 0.674 > (168) 0 > (168) 13 > (168) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105970c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8150 123.8230 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 122.9110 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.3400 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2160 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 121.9440 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5770 120.6630 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.4360 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.4420 9.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.6950 8.2720 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9200 119.3830 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 119.5360 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 119.2650 5.4980 F 0 0 0 0 0 0 0 0 0 0 0 0 27.6900 118.6900 7.2970 F 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 120.7890 6.9230 F 0 0 0 0 0 0 0 0 0 0 0 0 31.3280 121.5720 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9790 122.3990 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3450 123.0810 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.2270 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 120.0050 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.0080 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.2260 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.1950 13.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.2760 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8300 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.5940 15.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 119.7690 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6240 119.5510 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 119.8120 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8680 121.1320 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 121.5980 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 15 1 0 26 20 1 0 M END > (169) 52_2H42_II2608021409194979105970c > (169) Nc1nc2cc(-c3c(C(CC(F)(F)F)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (169) -14.6 > (169) 417.39 > (169) 3.76 > (169) 94.5 > (169) 0.674 > (169) 0 > (169) 13 > (169) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979114881a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8500 123.6070 10.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 122.7130 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.1560 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 122.0430 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1240 121.7940 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.5220 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.3220 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.1820 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.2270 8.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 119.9920 7.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6890 119.8470 6.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 121.0940 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 121.2550 5.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6580 122.2790 6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 123.6140 6.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5090 123.4360 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 122.4070 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 119.9780 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 119.9100 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 120.0480 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.2550 12.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.3510 13.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.5360 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 120.1300 14.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 120.0120 15.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.9520 13.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.3980 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.6390 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 120.9510 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.3980 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 12 10 1 0 26 20 1 0 17 12 1 0 M CHG 1 9 1 M END > (170) 52_2H42_II2608021409194979114881a > (170) Nc1nc2cc(-c3c([NH2+]C4CC45CCCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (170) -14.6 > (170) 405.48 > (170) 2.23 > (170) 111.1 > (170) 0.579 > (170) 1 > (170) 15 > (170) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116928b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.4530 120.9370 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2340 119.8550 6.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 119.4680 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 120.7180 8.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9400 121.3460 7.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 120.5110 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7680 121.0360 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9520 122.4100 5.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1330 123.2570 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 122.7470 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2630 123.7350 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3420 120.4590 9.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 120.0840 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1490 119.8580 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.0010 12.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.3820 11.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.6220 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0700 121.0620 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 122.4750 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 122.8220 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 121.8360 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0990 121.9770 10.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 120.7240 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4460 120.3340 9.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6690 119.7740 9.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 120.4800 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 120.1110 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.5960 12.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.0400 14.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.8450 14.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.6860 15.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.7910 13.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (171) 52_2H42_II2608021409194979116928b > (171) COCC(c1ccccc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (171) -14.6 > (171) 429.48 > (171) 3.4 > (171) 103.8 > (171) 0.504 > (171) 0 > (171) 12 > (171) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117634b RDKit 3D 31 37 0 0 0 0 0 0 0 0999 V2000 23.8550 123.7570 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 122.8420 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 123.2680 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.1520 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 121.8810 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.6050 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 120.3690 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.2740 9.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.4670 8.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5930 121.8790 7.4320 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9500 121.6330 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.3950 5.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0950 120.5450 6.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1230 121.8790 7.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6780 123.0640 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 124.1980 6.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4810 122.7660 5.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 119.6800 6.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3000 120.0030 9.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 119.8400 10.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 119.9450 12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.2040 11.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.2370 12.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.4860 14.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.9450 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.7480 15.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.7590 13.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.4990 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.7590 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9250 121.0740 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 121.5370 10.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 12 11 1 1 12 13 1 0 13 14 1 1 14 15 1 6 15 16 2 0 15 17 1 0 13 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 1 27 21 1 0 14 10 1 0 18 12 1 0 M CHG 1 17 -1 M END > (172) 52_2H42_II2608021409194979117634b > (172) Nc1nc2cc(-c3c(C4C5CC6C(C5C(=O)[O-])C64)ccc4c3OCC(=O)N4)ccn2n1 > (172) -14.6 > (172) 416.42 > (172) 0.65 > (172) 134.7 > (172) 0.64 > (172) -1 > (172) 15 > (172) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117916a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.7130 121.3670 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5740 121.4870 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4780 120.2030 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.2070 8.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 120.1180 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.8030 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 119.7190 11.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.9620 12.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.2850 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.3590 11.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.7050 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5820 119.6910 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 120.0570 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.3940 10.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 121.9590 10.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0590 123.2400 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1810 124.2210 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 123.5510 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 122.3860 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 121.9990 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.4910 13.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.6960 14.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 120.1480 15.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 120.0270 16.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.8550 13.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2130 122.7510 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 123.8970 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1010 123.2750 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 121.7760 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (173) 52_2H42_II2608021409194979117916a > (173) CC1(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (173) -14.6 > (173) 391.48 > (173) 3.82 > (173) 94.5 > (173) 0.705 > (173) 0 > (173) 16 > (173) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121342a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.2680 123.7890 6.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9840 123.2890 6.2730 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8910 123.0630 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6220 122.4720 6.6800 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5740 122.1640 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.7090 8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.4620 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.2410 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 120.0100 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 120.0000 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.2100 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.4310 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.6240 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 119.4940 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.7240 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 121.0310 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.4650 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.7810 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 123.6690 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 123.2360 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 122.1310 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.8910 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.1540 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.2240 14.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8240 119.7880 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.5430 15.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7500 13.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 121.2250 5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 121.5400 4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2820 122.0620 5.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 1 0 28 29 1 0 29 30 1 0 30 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (174) 52_2H42_II2608021409194979121342a > (174) CC1CC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (174) -14.6 > (174) 407.47 > (174) 3.06 > (174) 103.8 > (174) 0.689 > (174) 0 > (174) 12 > (174) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979139908a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9770 123.6990 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 122.7830 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 123.2060 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.0800 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 121.8020 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.5220 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.2940 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 120.2330 9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 120.4040 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 121.5600 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1690 122.8900 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 123.9200 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 123.7300 6.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 122.4540 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 121.3570 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1210 120.6160 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 120.2350 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 119.0990 6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 119.0260 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 120.0290 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.8760 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 119.9410 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.1540 12.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.1810 13.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.3640 14.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.9070 14.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.7310 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.7710 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.4150 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.6800 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 121.0000 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7510 121.4700 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (175) 52_2H42_II2608021409194979139908a > (175) Nc1nc2cc(-c3c(C4(c5ccncc5)CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (175) -14.6 > (175) 426.48 > (175) 3.56 > (175) 107.4 > (175) 0.519 > (175) 0 > (175) 15 > (175) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979141405a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.3020 123.1400 4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1020 122.7620 5.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1660 121.8510 5.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 121.5350 5.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 122.1370 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 121.8320 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.3970 8.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2670 119.4400 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.3180 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.1190 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 120.0510 11.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.1700 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.3630 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.4500 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6590 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.5380 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 119.7810 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 121.0950 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.5410 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.8560 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9470 123.7530 10.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1970 123.3020 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 122.1880 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 121.9310 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.5220 13.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.1630 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1560 14.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.1320 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 120.1150 13.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 123.0540 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8660 123.3680 6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 2 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (176) 52_2H42_II2608021409194979141405a > (176) Cc1ccc(CC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (176) -14.6 > (176) 413.48 > (176) 3.96 > (176) 94.5 > (176) 0.528 > (176) 0 > (176) 15 > (176) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914759a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1030 124.0020 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 123.0630 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 123.4530 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 122.3100 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3480 121.9960 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.7050 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4370 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.3330 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.4880 8.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 121.9390 7.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4910 122.2820 6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 122.6430 7.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0530 121.9620 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1940 122.2100 7.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3920 121.5530 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4280 120.6490 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8740 119.8160 6.0260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.2640 120.4380 5.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0890 121.0660 5.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1130 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 119.9880 11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.0770 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.3010 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.4570 13.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 119.9880 14.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.9750 14.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.9110 15.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.9710 13.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 119.6230 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 119.9220 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 121.2540 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 121.7550 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 10 1 0 19 13 1 0 28 22 1 0 M END > (177) 52_2H42_II260802140919497914759a > (177) Nc1nc2cc(-c3c(CC4CC4c4ccc(Cl)cn4)ccc4c3OCC(=O)N4)ccn2n1 > (177) -14.6 > (177) 446.9 > (177) 3.7 > (177) 107.4 > (177) 0.495 > (177) 0 > (177) 12 > (177) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915329a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8350 123.6570 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 122.7630 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 123.2160 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.1040 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.8560 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 120.5860 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 120.3850 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.4220 9.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.6130 8.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 119.3880 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 119.6960 6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.7220 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5680 121.6400 6.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8630 122.9040 5.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 123.4790 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0770 122.3760 6.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 122.2970 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5560 122.6550 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 121.8760 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 120.2330 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 120.0200 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9990 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.1800 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.1140 13.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.2740 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 119.8270 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.5930 15.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7670 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.4580 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 119.6930 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.0050 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6600 121.4460 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 16 1 0 M END > (178) 52_2H42_II260802140919497915329a > (178) Nc1nc2cc(-c3c(N4CCCC(OCC5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (178) -14.6 > (178) 434.5 > (178) 2.7 > (178) 107.0 > (178) 0.636 > (178) 0 > (178) 13 > (178) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915980a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3500 119.7510 4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 120.7920 5.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5040 121.7440 5.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9230 122.7030 6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7810 123.7000 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 122.6820 6.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7280 121.7360 6.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 121.6990 6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 121.5970 7.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.2460 8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.1490 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.8730 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.7500 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 119.9060 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.1790 12.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.2980 10.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 120.5740 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4280 119.5020 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 119.8090 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7290 121.1390 10.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4790 121.6470 10.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7120 122.9450 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7800 123.8860 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 123.3260 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6480 122.1840 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 121.8640 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.2830 13.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.4890 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.9710 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.8110 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 119.7580 13.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.7860 5.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (179) 52_2H42_II260802140919497915980a > (179) Cc1cc(C)cc(COCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (179) -14.6 > (179) 429.48 > (179) 3.64 > (179) 103.8 > (179) 0.502 > (179) 0 > (179) 14 > (179) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497918448a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8740 123.7790 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 122.8750 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.3060 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 122.1890 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.9250 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.6600 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.4380 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 120.4180 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.6080 8.3250 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4880 119.5740 7.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8800 120.0120 6.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7430 120.7480 5.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2190 120.4390 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6460 120.7870 7.3290 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0490 122.1680 7.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0560 122.4850 6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2570 123.0550 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2400 122.1470 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6370 122.8570 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 120.1680 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.9610 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.0040 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.2410 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.2310 13.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.3550 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.8750 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.6480 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.7770 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6960 119.5450 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.7940 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 121.1050 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.5630 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (180) 52_2H42_II260802140919497918448a > (180) Nc1nc2cc(-c3c(C4COCCC4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (180) -14.6 > (180) 435.48 > (180) 2.61 > (180) 113.0 > (180) 0.633 > (180) 0 > (180) 13 > (180) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920323a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8610 123.9920 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 123.0640 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 123.4630 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 122.3270 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 122.0290 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 120.7410 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.4890 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.4550 9.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.6860 8.1810 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0550 119.6420 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 118.6680 6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 119.5680 6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.6120 6.9900 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4320 121.9620 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 121.7810 5.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 121.8350 5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2150 123.1880 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9970 123.9130 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 122.9290 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 120.1380 9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 119.9010 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.9640 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.2520 11.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.2660 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.2900 14.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.7900 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.5300 15.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.7010 13.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5580 119.6500 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 119.9380 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 121.2650 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.7570 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 M CHG 1 13 1 M END > (181) 52_2H42_II260802140919497920323a > (181) Nc1nc2cc(-c3c(C4CCC[NH+]4C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (181) -14.6 > (181) 433.54 > (181) 2.36 > (181) 99.0 > (181) 0.589 > (181) 1 > (181) 14 > (181) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934213a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.2310 120.6230 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.2860 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 119.7740 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.7840 8.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 121.5350 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 122.9290 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 123.6060 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 122.8630 6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9450 123.5920 4.8620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 121.5260 6.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.8700 6.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.5430 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 120.2440 10.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 119.9860 11.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.0170 12.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.2910 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.5450 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 120.7440 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.6250 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 119.8520 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.1480 10.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6320 121.5780 10.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.8850 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.7660 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.3350 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.2400 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 122.0030 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.2620 13.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.3080 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.8040 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.5310 16.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.7360 13.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (182) 52_2H42_II260802140919497934213a > (182) CCCN(c1ccc(Cl)nn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (182) -14.6 > (182) 450.89 > (182) 3.3 > (182) 123.6 > (182) 0.474 > (182) 0 > (182) 14 > (182) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940145a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.9220 121.6080 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2440 122.0830 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 121.8950 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.5860 7.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0080 120.4190 9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.1970 9.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 120.0210 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.0610 11.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.2680 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.4410 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.6250 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 119.5360 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 119.7530 9.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.0050 9.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.4190 9.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 122.6890 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7940 123.5400 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 123.1250 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 122.0640 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 121.8350 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.2520 12.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.4120 13.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.9600 13.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.7560 15.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.8610 12.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 121.7320 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8560 122.5910 6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 123.7710 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 123.1200 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (183) 52_2H42_II260802140919497940145a > (183) CCC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (183) -14.6 > (183) 391.48 > (183) 3.82 > (183) 94.5 > (183) 0.705 > (183) 0 > (183) 13 > (183) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497941228c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7260 121.0890 3.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7780 121.4130 4.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 120.7630 4.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6820 121.0480 5.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 121.9770 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 122.2220 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.9390 8.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.6590 9.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.4560 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 120.1640 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.0790 12.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2780 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.5660 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.7610 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.6320 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.8650 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 121.1760 10.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 121.6160 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 122.9340 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8690 123.8260 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.3870 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.2770 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 122.0310 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.1470 13.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.2030 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.7440 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.4360 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.7640 13.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2780 122.6280 6.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7130 123.6520 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 122.3330 5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (184) 52_2H42_II260802140919497941228c > (184) Cc1ccc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1 > (184) -14.6 > (184) 413.48 > (184) 3.71 > (184) 94.5 > (184) 0.532 > (184) 0 > (184) 13 > (184) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943007a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8480 118.1990 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3050 118.9670 7.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 119.4530 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.8880 7.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5630 121.7090 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 121.7230 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8010 121.0940 6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 121.8010 5.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 123.1500 5.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1960 123.7900 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1890 123.0840 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2480 120.6290 9.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.3580 9.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1300 120.0960 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 120.0820 11.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.3090 11.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.5700 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9010 120.7070 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0200 119.5360 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 119.7080 10.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1560 120.9910 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 121.3700 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 122.6900 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 123.5330 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.1990 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.1260 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3690 121.9470 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.2110 12.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.3360 14.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 119.8470 14.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.5730 15.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 119.8010 13.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (185) 52_2H42_II260802140919497943007a > (185) COCC(C)(c1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (185) -14.6 > (185) 429.48 > (185) 3.26 > (185) 103.8 > (185) 0.505 > (185) 0 > (185) 15 > (185) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946705a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8400 121.4440 8.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2660 120.7230 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3910 120.4230 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 121.4900 6.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3880 122.9400 5.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 123.7380 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 122.9470 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 121.5780 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1050 120.4710 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 119.4560 6.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.5900 8.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.3790 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.1150 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.9250 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.0090 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.2790 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.4690 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 120.7500 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4740 119.6950 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 120.0070 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7790 121.3260 10.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5280 121.8360 10.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 123.1200 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 124.0600 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.4940 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 122.3580 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0850 122.0310 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7590 120.3080 13.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.4890 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 119.9530 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.7330 15.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.7940 13.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (186) 52_2H42_II260802140919497946705a > (186) CC(C)C1C=CCN1C(=O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (186) -14.6 > (186) 432.48 > (186) 2.27 > (186) 114.8 > (186) 0.611 > (186) 0 > (186) 14 > (186) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947556a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.9520 119.3270 7.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.3580 8.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6170 121.7310 7.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1820 121.7610 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 122.6810 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4540 122.1270 5.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6320 123.0880 5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9070 123.9600 6.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5170 123.2540 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 122.9020 7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.2840 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.1280 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 120.0640 11.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.1570 12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3250 12.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.3990 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.6390 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.5480 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.8220 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 121.1340 10.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.6220 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 122.9240 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9580 123.8500 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.3200 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 122.1890 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.8980 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.4870 13.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.0840 14.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 120.1320 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.1280 15.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.1140 13.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (187) 52_2H42_II260802140919497947556a > (187) CC([NH2+]CC1CCCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (187) -14.6 > (187) 421.53 > (187) 2.51 > (187) 111.2 > (187) 0.586 > (187) 1 > (187) 13 > (187) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948656a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.5640 121.9170 5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 121.1130 6.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 119.8060 6.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 119.3600 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.3710 8.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9730 120.3020 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.1300 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9120 120.0510 11.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.1310 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.2990 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 120.3960 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.5880 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.4600 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.6900 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 120.9960 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 121.4340 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 122.7450 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8910 123.6330 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 123.2020 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.0960 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.8550 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.4280 13.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.0330 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.0670 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0370 15.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 120.0660 13.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 121.5050 7.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 122.8940 7.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 123.0940 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 122.1510 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 123.5410 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 2 1 0 31 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (188) 52_2H42_II260802140919497948656a > (188) Cn1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1CC1CC1 > (188) -14.6 > (188) 415.46 > (188) 2.66 > (188) 112.4 > (188) 0.53 > (188) 0 > (188) 14 > (188) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948656b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.5370 121.7010 5.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6970 120.9710 6.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 119.7730 6.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4160 119.3750 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.3050 8.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.2510 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 120.0230 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.9550 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 120.1040 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.3300 12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0150 120.4150 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.6680 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 119.5790 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 119.8640 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.1890 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6080 121.6790 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.9830 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8850 123.9110 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 123.3870 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 122.2530 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1470 121.9530 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5270 13.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.1440 14.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1170 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.0960 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 120.0500 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 121.3330 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 122.5960 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 122.5770 6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1680 123.8550 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7880 123.0180 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 2 1 0 31 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (189) 52_2H42_II260802140919497948656b > (189) Cn1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1CC1CC1 > (189) -14.6 > (189) 415.46 > (189) 2.66 > (189) 112.4 > (189) 0.53 > (189) 0 > (189) 15 > (189) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953192a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2730 123.5730 5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8440 123.1430 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0190 123.8780 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 123.5170 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 122.4090 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7330 121.9820 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5910 121.4960 7.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.2290 8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.1900 9.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 119.9920 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 119.9560 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1060 12.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.2940 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 120.3420 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 120.5390 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 119.4140 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.6570 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8900 120.9700 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.4240 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.7410 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8410 123.6420 10.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.1800 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 122.0610 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 121.8080 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.4900 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.1630 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.1640 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.1780 15.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 120.0880 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 121.6700 5.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3130 122.0260 5.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 121.2180 4.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 2 0 31 32 1 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (190) 52_2H42_II260802140919497953192a > (190) Cc1ccc(C[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1C > (190) -14.6 > (190) 429.5 > (190) 2.19 > (190) 111.2 > (190) 0.45 > (190) 1 > (190) 14 > (190) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954415a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.4010 124.0300 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 122.5600 7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 121.9670 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 122.4470 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 121.3320 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 121.4220 6.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 120.4760 5.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1880 119.4260 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6610 119.3400 7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.2920 8.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 120.1580 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.8860 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 119.7480 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 119.8980 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.1820 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.3070 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7760 120.6170 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.5610 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 119.8940 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 121.2350 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 121.7700 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1290 123.0690 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2220 124.0340 10.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 123.4260 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0400 122.2670 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4120 121.9170 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.3030 13.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.4460 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.9410 14.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.7770 15.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.7400 13.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (191) 52_2H42_II260802140919497954415a > (191) CC(C)Cc1ncccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (191) -14.6 > (191) 414.47 > (191) 3.57 > (191) 107.4 > (191) 0.529 > (191) 0 > (191) 13 > (191) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956033a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3040 124.6190 6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6450 123.5990 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3790 122.5270 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 123.4290 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 122.0260 6.9290 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1890 121.2620 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.0360 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 119.5480 7.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1370 118.3120 7.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.6130 8.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9960 120.3940 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 120.1650 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.9790 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.0140 12.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.2410 12.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4400 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.6830 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7200 119.5850 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 119.8630 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 121.1860 10.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 121.6690 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 122.9760 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0480 123.8960 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 123.3830 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 122.2540 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.9670 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.3390 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 119.8340 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 119.8020 14.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 119.6880 16.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.8480 13.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 122.0410 8.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (192) 52_2H42_II260802140919497956033a > (192) C=C(C)C[NH+]1CCC(O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (192) -14.6 > (192) 435.51 > (192) 0.62 > (192) 119.2 > (192) 0.446 > (192) 1 > (192) 16 > (192) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958430a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.8190 123.9480 6.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4210 122.5440 6.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1280 122.1540 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4700 122.5730 5.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 121.4870 5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 120.2810 6.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.2230 7.7170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3580 120.1220 9.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.7460 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1630 119.6280 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.8620 11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.1860 11.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2950 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0240 120.5200 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0640 119.4290 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 119.7020 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 121.0110 10.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 121.4780 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2460 122.7550 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2910 123.6430 10.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 123.1560 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1990 122.0710 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 121.8000 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.3340 12.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.5340 13.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 119.9800 14.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.8270 15.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.7190 13.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 118.9340 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2330 119.3220 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.7000 6.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 121.3670 7.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 31 1 M END > (193) 52_2H42_II260802140919497958430a > (193) CC(C)(C)CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH2+]C1 > (193) -14.6 > (193) 435.55 > (193) 2.34 > (193) 111.1 > (193) 0.582 > (193) 1 > (193) 15 > (193) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497963083a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.2220 120.2550 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1190 121.4810 6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 121.5160 7.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3080 120.1700 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.1910 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 120.0200 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 120.0110 11.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1560 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.3170 12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 120.3430 11.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5850 120.5270 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6470 119.4010 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.6360 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 120.9460 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6260 121.3900 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.7020 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8420 123.5920 10.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 123.1490 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 122.0410 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 121.7960 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5190 13.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.1500 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.2180 14.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.2610 15.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 120.1650 13.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6470 121.8140 7.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 121.6220 5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2280 121.6350 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9270 122.9100 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 123.1430 7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 123.1300 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (194) 52_2H42_II260802140919497963083a > (194) CCC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCCCC1 > (194) -14.6 > (194) 421.53 > (194) 1.7 > (194) 99.0 > (194) 0.582 > (194) 1 > (194) 15 > (194) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966763a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.2600 120.9880 4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 120.5830 5.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2620 120.0140 6.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 120.1300 6.4990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9880 119.0570 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.1360 8.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0410 120.0710 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.8300 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.7800 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.9700 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2190 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.2750 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.5760 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.5160 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.8430 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 121.1850 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8620 121.7150 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1100 123.0180 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 123.9780 10.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 123.3800 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.2220 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 121.8780 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.4760 13.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.0910 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 120.0500 14.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 120.0530 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.9400 13.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 121.1710 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 122.4060 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 123.1600 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 122.0440 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 28 4 1 0 12 7 1 0 22 13 2 0 31 28 1 0 27 10 1 0 21 16 1 0 M END > (195) 52_2H42_II260802140919497966763a > (195) CCOC1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C12CCC2 > (195) -14.6 > (195) 419.49 > (195) 3.37 > (195) 103.8 > (195) 0.672 > (195) 0 > (195) 14 > (195) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971002a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.1790 119.3960 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0570 120.2580 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0800 121.6360 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7860 121.9580 6.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1990 123.2650 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0810 120.7830 6.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 120.5670 5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 119.7590 7.0540 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8540 118.8280 6.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.6750 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.4250 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 120.2350 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 120.0060 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.9730 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.1600 11.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.3780 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5210 120.5640 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.4280 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 119.6520 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7950 120.9590 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5150 121.3910 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 122.7090 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6730 123.5960 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 123.1690 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 122.0640 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 121.8280 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7140 120.0870 13.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.1520 14.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 119.7410 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.4960 15.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.7240 13.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8330 119.7430 6.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (196) 52_2H42_II260802140919497971002a > (196) Cc1cc(C)n(CC(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (196) -14.6 > (196) 431.5 > (196) 3.0 > (196) 112.4 > (196) 0.502 > (196) 0 > (196) 15 > (196) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973044a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2580 124.4450 5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4050 123.4710 6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 123.9140 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 123.0120 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 121.6470 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.6850 8.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5420 119.4040 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0550 119.0650 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8620 117.8460 6.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 120.4050 9.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.9830 9.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 119.7370 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.9060 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 120.3330 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.5940 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0690 121.0840 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 122.5080 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4580 122.9020 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 121.9580 10.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1370 122.1500 10.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 120.9180 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4340 120.5780 9.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 119.9330 9.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 120.5940 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 120.1720 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.5690 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 119.9990 14.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.7520 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.5740 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 119.6740 13.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 121.2120 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3980 122.1160 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (197) 52_2H42_II260802140919497973044a > (197) Cc1ccc(C(CCO)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (197) -14.6 > (197) 429.48 > (197) 3.13 > (197) 114.8 > (197) 0.449 > (197) 0 > (197) 13 > (197) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974565a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0040 123.7440 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9850 122.8460 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 123.2950 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.1810 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.9290 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8300 120.6580 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.4590 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 120.3660 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.4430 7.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7970 121.4120 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 122.7910 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 123.6140 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6410 123.0800 5.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 121.7240 5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.9060 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2320 120.7980 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0670 119.5010 6.7480 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0670 118.6840 7.1490 F 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 119.0640 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.1870 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 120.0980 11.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 120.1730 12.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.3470 11.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.4790 12.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.0660 14.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 120.0890 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.0440 15.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 120.0960 13.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8860 119.5330 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5650 119.7720 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 121.0840 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.5300 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 1 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (198) 52_2H42_II260802140919497974565a > (198) Nc1nc2cc(-c3c(C4(c5ccccc5)CC(F)C4)ccc4c3OCC(=O)N4)ccn2n1 > (198) -14.6 > (198) 429.46 > (198) 3.73 > (198) 94.5 > (198) 0.518 > (198) 0 > (198) 14 > (198) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497975726a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0790 124.2220 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2260 122.8910 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5260 121.9280 6.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2510 122.4120 5.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 121.6240 6.1360 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6630 120.3400 6.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5260 119.5210 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.3030 8.3660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1640 120.2620 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.0750 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0480 120.0360 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.1660 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.3370 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.3850 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5670 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9260 119.4280 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 119.6490 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 120.9530 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 121.3800 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9740 122.6950 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9780 123.5760 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 123.1630 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.0610 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 121.8320 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.5190 13.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1410 14.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1880 14.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.1990 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 120.1460 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 121.7080 7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 122.4750 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (199) 52_2H42_II260802140919497975726a > (199) C=CCOC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (199) -14.6 > (199) 419.49 > (199) 3.54 > (199) 103.8 > (199) 0.613 > (199) 0 > (199) 15 > (199) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497977539a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.0100 117.6920 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1520 118.8270 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0260 119.8070 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 119.1720 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.5150 8.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2320 121.6460 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 121.3660 6.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2980 122.7340 8.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9940 120.3320 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.0800 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.9010 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.9640 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.1900 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.3690 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.5570 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 119.4140 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.6320 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 120.9370 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.3580 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 122.6760 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 123.5600 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 123.1500 10.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 122.0510 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.8220 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.1760 13.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.4280 14.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9160 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.7150 15.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.7660 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (200) 52_2H42_II260802140919497977539a > (200) C=C(C)CC(C(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (200) -14.6 > (200) 392.4 > (200) 1.11 > (200) 134.7 > (200) 0.621 > (200) -1 > (200) 14 > (200) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497977539b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.9860 117.8490 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1550 118.9640 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0380 119.9430 7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 119.2870 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.6390 8.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3430 121.7330 7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4290 122.8560 8.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 121.3840 6.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 120.4560 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.2300 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 120.0510 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 120.0890 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.2900 12.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 120.4670 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.6270 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8480 119.4680 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.6610 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 120.9560 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 121.3520 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 122.6730 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8380 123.5370 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 123.1710 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.0840 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.8820 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.2500 13.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.5040 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.0190 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8190 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.8920 13.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (201) 52_2H42_II260802140919497977539b > (201) C=C(C)CC(C(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (201) -14.6 > (201) 392.4 > (201) 1.11 > (201) 134.7 > (201) 0.621 > (201) -1 > (201) 13 > (201) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497978501b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8810 121.3680 7.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7120 122.1570 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4050 121.6630 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 122.4180 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 121.8790 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 120.3950 7.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.0530 8.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.0790 10.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.7510 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5140 119.7770 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 120.1220 12.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.4480 12.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 120.4320 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 120.7790 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2930 119.7770 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 120.1420 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6800 121.4630 10.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4580 122.0240 10.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 123.2920 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8740 124.2640 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 123.5960 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 122.4430 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0190 122.0570 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.8440 13.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.5250 14.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 120.4140 15.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 120.4780 16.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1630 13.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 123.6870 6.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8290 124.1910 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9020 123.4270 6.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1390 123.9340 6.7680 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (202) 52_2H42_II260802140919497978501b > (202) Cc1cc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccc1F > (202) -14.6 > (202) 431.47 > (202) 3.93 > (202) 94.5 > (202) 0.499 > (202) 0 > (202) 15 > (202) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497979315a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9370 123.6530 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 122.7910 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 123.2550 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.1740 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3350 121.9520 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8540 120.7190 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.5410 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2140 120.5990 9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.8290 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5050 121.9960 7.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3540 122.3040 5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 121.7740 6.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8750 122.6730 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9330 123.8950 5.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0720 124.6950 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1420 124.2490 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1460 123.0790 7.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 122.3300 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 120.4030 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0740 120.1580 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.1110 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.3020 11.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.2140 12.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.3050 14.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 119.8670 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.6090 15.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.8470 13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9690 119.5960 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 119.8060 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 121.0840 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 121.5030 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 1 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 10 1 0 18 13 1 0 27 21 1 0 M END > (203) 52_2H42_II260802140919497979315a > (203) Nc1nc2cc(-c3c(CC4CC4c4cccnc4)ccc4c3OCC(=O)N4)ccn2n1 > (203) -14.6 > (203) 412.45 > (203) 3.05 > (203) 107.4 > (203) 0.533 > (203) 0 > (203) 14 > (203) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497997222a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1560 123.9550 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 123.0170 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 123.4120 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 122.2690 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4100 121.9560 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 120.6650 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.3860 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 120.1950 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.2860 8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 119.1730 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3810 119.1780 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5540 120.2950 5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 121.3970 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 121.4440 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 122.7490 7.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3350 123.1230 9.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 124.0110 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 123.4470 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2380 122.6330 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.8810 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9950 119.7870 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.9880 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.2780 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.5050 13.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.1620 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 120.0300 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 119.9830 15.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.9070 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8390 119.5810 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5390 119.8780 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 121.2110 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 121.7100 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (204) 52_2H42_II260802140919497997222a > (204) Nc1nc2cc(-c3c(-c4ccccc4C4(O)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (204) -14.6 > (204) 427.46 > (204) 3.35 > (204) 114.8 > (204) 0.462 > (204) 0 > (204) 15 > (204) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497997525a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.4530 118.6200 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.0470 6.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2330 120.0140 6.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 121.2400 5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9650 121.2420 5.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6270 122.4410 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 123.6370 5.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 123.6340 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 122.4320 6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 122.4530 7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 121.0530 7.7950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1380 120.7110 9.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5190 120.5320 9.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 120.2280 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.1070 11.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.2900 11.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.5940 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8130 120.7790 10.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 119.6820 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 119.9040 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 121.1690 9.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.5920 9.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 122.8720 10.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.7340 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 123.3090 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.2360 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 122.0020 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.1340 12.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.1610 13.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 119.7270 14.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.4100 15.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 119.7800 12.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 9 4 1 0 32 15 1 0 26 21 1 0 M END > (205) 52_2H42_II260802140919497997525a > (205) CC1Oc2ccccc2CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (205) -14.6 > (205) 427.46 > (205) 3.42 > (205) 103.8 > (205) 0.508 > (205) 0 > (205) 12 > (205) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497998210a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.3570 122.2500 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 121.1940 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7490 119.7980 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 121.4100 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.9430 6.1240 N 0 0 2 0 0 0 0 0 0 0 0 0 29.1740 119.4810 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 119.2960 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.3160 7.8580 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1000 120.1490 8.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.0360 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.7990 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.7250 11.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9140 12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.1860 12.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.2570 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 120.5490 11.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4600 119.4950 11.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 119.8160 11.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8080 121.1430 10.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5900 121.6590 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 122.9470 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9610 123.8880 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 123.3080 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 122.1730 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 121.8400 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.3450 13.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.5730 14.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.0640 15.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.9390 16.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 119.8110 13.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 121.7530 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 121.8580 6.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (206) 52_2H42_II260802140919497998210a > (206) CC(C)C[NH+]1CCC(Oc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (206) -14.6 > (206) 437.52 > (206) 1.39 > (206) 108.2 > (206) 0.557 > (206) 1 > (206) 17 > (206) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497998960b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5020 122.0010 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8460 121.1090 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 119.8790 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 121.2400 6.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7180 119.9120 6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 119.6920 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.7590 8.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9980 120.4870 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.3100 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 120.0800 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 120.0360 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 120.2170 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.4360 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6600 120.6240 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.4900 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.7170 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 121.0240 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.4560 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 122.7740 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8280 123.6610 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.2340 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.1290 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.8910 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7490 120.1420 13.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.2080 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 119.8030 14.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 119.5610 15.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.7900 13.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 122.1750 7.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 122.2290 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (207) 52_2H42_II260802140919497998960b > (207) C=C(C)C1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (207) -14.6 > (207) 401.47 > (207) 3.94 > (207) 94.5 > (207) 0.649 > (207) 0 > (207) 12 > (207) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315112908a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.2210 122.2010 15.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6840 120.7730 15.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 120.1070 14.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9150 120.8760 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 120.5550 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.8820 11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.6590 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 121.0120 8.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 121.7190 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6220 121.8850 6.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5260 121.3090 7.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.7630 8.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 120.1340 9.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.7990 8.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 120.9230 7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3150 121.2490 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.0900 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 119.7600 11.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 119.1800 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9540 117.7320 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1840 116.7590 11.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 116.9610 13.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2980 115.8060 13.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7230 114.8990 12.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2790 113.3340 12.8880 S 0 0 0 0 0 0 0 0 0 0 0 0 35.4510 113.3900 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0730 114.6180 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6620 115.4490 11.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.0060 12.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 119.7700 13.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 119.9400 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8730 15.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 28 24 2 0 M CHG 1 14 1 M END > (208) 52_2H42_II2608021428031315112908a > (208) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3c[nH]c4sccc34)c2NC1=O > (208) -14.6 > (208) 448.57 > (208) 3.06 > (208) 88.5 > (208) 0.438 > (208) 1 > (208) 16 > (208) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A779;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233134959a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6890 122.3320 15.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6480 120.8120 15.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.1260 14.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8800 120.8420 13.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.5360 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.8110 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.5990 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.9410 8.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 121.6770 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5330 121.7390 6.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 121.0180 7.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.5050 8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.6600 9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.8490 8.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.7870 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2910 120.8870 6.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 120.0770 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 119.7810 8.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2870 120.3580 8.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 121.3960 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5260 121.7790 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7750 122.6950 5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0500 123.2090 5.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0540 122.8850 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8280 121.9700 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2960 123.6050 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7110 124.5790 5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4840 124.0110 4.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.8150 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.0460 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.8370 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 120.0030 14.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.9670 15.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (209) 52_2H42_II2608021433218233134959a > (209) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc4c(c3)CCO4)cc2NC1=O > (209) -14.6 > (209) 445.54 > (209) 2.46 > (209) 82.0 > (209) 0.632 > (209) 1 > (209) 15 > (209) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233140594a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.2260 122.4760 15.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 121.0580 15.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.2220 14.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7650 120.8240 13.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5560 120.5190 12.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.7960 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.5540 10.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.8460 8.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 121.7920 7.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 121.8590 6.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.0800 7.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7980 120.4720 8.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.6510 9.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.9440 8.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.9720 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2560 121.0640 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0580 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 119.7510 9.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.0620 8.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 120.1560 9.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3260 118.9780 8.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 121.3500 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8010 122.2000 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0530 123.3030 6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3540 123.5830 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6550 124.8860 5.4540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.4090 122.7870 6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1600 121.6820 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.7850 11.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.0150 12.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.7860 13.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6670 119.9840 14.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.8820 16.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 21 1 M END > (210) 52_2H42_II2608021433218233140594a > (210) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)C([NH3+])c3ccc(Cl)cc3)cc2NC1=O > (210) -14.6 > (210) 467.96 > (210) 1.56 > (210) 117.5 > (210) 0.493 > (210) 2 > (210) 15 > (210) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823360376a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5630 122.3600 15.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.8730 15.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.1610 14.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8400 120.8410 13.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.5510 11.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.8230 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.5970 9.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.8740 8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 121.6750 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0890 121.6860 6.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 121.0170 6.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.3350 8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.4140 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 119.9470 8.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 120.2310 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 121.1850 6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 120.1090 9.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.7770 8.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0110 120.4250 8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1650 119.7740 8.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5260 118.6580 9.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1190 120.7790 8.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8320 121.7360 7.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7610 122.3060 7.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4350 121.7380 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5950 122.8240 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.8380 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.0640 11.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.8390 13.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.9880 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.8900 15.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 3 14 1 21 -1 24 -1 M END > (211) 52_2H42_II260802143321823360376a > (211) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c([O-])[nH]c([O-])c3C)cc2NC1=O > (211) -14.6 > (211) 422.47 > (211) 0.11 > (211) 134.7 > (211) 0.549 > (211) -1 > (211) 12 > (211) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497901873b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1320 123.8360 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6340 124.1080 6.6400 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3290 124.7660 7.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8370 122.8270 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0960 121.9600 5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.7500 5.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4620 120.3930 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1660 121.2420 7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 120.7940 8.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1700 119.6830 7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.4910 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.1660 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.8950 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.9560 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.2800 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.5480 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4700 120.8490 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4750 119.8090 11.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 120.0990 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7750 121.3890 10.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 121.8550 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 123.1460 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 124.0530 10.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 123.5390 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 122.4260 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0730 122.1190 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.2940 13.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.3710 14.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.7850 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.4980 15.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.6630 13.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 122.4530 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (212) 52_2H42_II260802140919497901873b > (212) CC(O)c1cccc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (212) -14.5 > (212) 429.48 > (212) 3.51 > (212) 114.8 > (212) 0.457 > (212) 0 > (212) 14 > (212) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903557b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.4390 119.4720 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.3870 7.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0620 120.2340 9.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.9660 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 119.8290 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 119.9690 11.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.2410 11.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.3740 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 120.6230 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.5510 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 119.8230 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 121.1170 10.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.6070 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.8950 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0330 123.8180 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 123.2760 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.1520 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 121.8560 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.3300 12.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.5290 14.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.0060 14.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.8250 15.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 119.8060 13.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 121.8280 7.2680 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3670 121.8420 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7380 122.6870 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 122.7440 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 124.1760 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5270 124.4180 5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1620 123.1460 5.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2530 122.0600 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1480 122.1480 7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (213) 52_2H42_II260802140919497903557b > (213) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)CC1CCCCC1 > (213) -14.5 > (213) 435.55 > (213) 2.47 > (213) 99.0 > (213) 0.572 > (213) 1 > (213) 13 > (213) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100174b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0730 124.0440 10.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 123.1010 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 123.4810 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 122.3330 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 122.0160 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.7240 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4670 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.4370 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.6480 8.2920 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7530 119.3910 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7040 119.7470 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 120.4330 5.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3750 121.0970 7.2620 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5640 122.5980 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 122.9840 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5270 124.1660 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8840 123.9830 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1500 122.7750 7.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9610 122.1390 7.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 120.1890 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 119.9740 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0050 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.2510 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.2580 13.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.2610 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.8250 14.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.5860 15.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.7650 13.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.6440 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.9480 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 121.2820 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 121.7940 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 2 0 28 22 1 0 M CHG 1 13 1 M END > (214) 52_2H42_II2608021409194979100174b > (214) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccon4)ccc4c3OCC(=O)N4)ccn2n1 > (214) -14.5 > (214) 432.46 > (214) 1.22 > (214) 125.0 > (214) 0.443 > (214) 1 > (214) 13 > (214) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102141a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0520 124.0180 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 123.0850 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 123.4710 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.3370 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 122.0240 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.7370 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.4730 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 120.4830 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.7360 8.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 121.1800 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 122.6820 7.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0510 123.4020 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 123.4320 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6520 119.7510 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 120.3120 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5470 120.8440 7.7820 F 0 0 0 0 0 0 0 0 0 0 0 0 28.8910 121.3010 6.1340 F 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 119.3590 6.2250 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.2090 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 119.9320 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 119.9290 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.1950 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.1390 13.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.2260 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.6920 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.3980 15.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.6280 13.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6670 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.9660 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 121.2890 10.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.7900 10.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 11 1 0 27 21 1 0 M END > (215) 52_2H42_II2608021409194979102141a > (215) Nc1nc2cc(-c3c(N(CC4CC4)CC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (215) -14.5 > (215) 432.41 > (215) 3.09 > (215) 97.8 > (215) 0.643 > (215) 0 > (215) 15 > (215) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102661a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1180 123.9750 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0650 123.0500 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 123.4550 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.3230 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3950 122.0270 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8180 120.7420 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.4990 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 120.4770 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.6810 8.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1870 119.5340 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 119.8810 5.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7920 120.1570 5.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2510 121.3230 6.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 122.5020 5.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 122.3190 6.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9400 122.1280 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 121.1260 5.5890 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0700 120.9360 5.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 120.2480 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0220 120.0430 11.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 120.0520 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 120.2730 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.3380 13.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 119.8400 14.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 119.7960 14.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 119.6520 16.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8620 13.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8360 119.6530 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.9350 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 121.2590 10.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 121.7450 10.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 15 17 1 0 17 18 1 1 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 9 1 0 27 21 1 0 17 11 1 0 M CHG 1 18 1 M END > (216) 52_2H42_II2608021409194979102661a > (216) Nc1nc2cc(-c3c(C4CC5COCC(C4)C5[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (216) -14.5 > (216) 421.48 > (216) 1.06 > (216) 131.4 > (216) 0.567 > (216) 1 > (216) 15 > (216) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103116a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8610 122.4520 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6300 122.3670 6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0240 122.4490 5.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 123.5060 7.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5050 123.1670 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 121.9680 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 122.0360 6.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6620 120.9680 5.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4400 119.8090 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 119.7150 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.7850 8.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 120.5760 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.1200 9.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 119.8570 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 120.0300 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.4800 12.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.7700 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8680 121.2920 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 122.7340 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3080 123.1640 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 122.2460 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 122.4830 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4640 121.2600 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1830 120.9600 10.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 120.2460 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 120.8740 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8420 120.4120 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.7170 13.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.0570 14.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.8320 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.6510 15.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.7780 13.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (217) 52_2H42_II2608021409194979103116a > (217) CC(C)[NH2+]Cc1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (217) -14.5 > (217) 429.5 > (217) 2.45 > (217) 111.2 > (217) 0.451 > (217) 1 > (217) 14 > (217) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103636a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.7270 123.8670 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3020 123.4060 6.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4180 123.5360 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 123.0220 7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 121.5840 6.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4720 120.7350 7.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.2670 8.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.1700 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.9200 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.8000 11.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 119.9330 12.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.1760 12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.2830 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.5340 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 119.4400 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.7220 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9920 121.0470 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 121.5320 10.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 122.8430 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0000 123.7690 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 123.2470 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1140 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 121.8180 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.2670 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.4440 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.9790 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.8290 16.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 119.7940 13.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 121.4640 5.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2960 121.9650 5.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (218) 52_2H42_II2608021409194979103636a > (218) CC1CCC(OCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (218) -14.5 > (218) 407.47 > (218) 3.4 > (218) 103.8 > (218) 0.687 > (218) 0 > (218) 13 > (218) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103926b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0590 124.5740 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9750 123.5380 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2910 122.1820 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2780 121.2200 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 121.5790 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.4680 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4060 119.0860 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 120.8960 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.4230 8.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 120.3750 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.0920 10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 119.9910 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1410 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.3960 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.5140 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.7620 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6710 119.6660 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.9380 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 121.2550 10.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 121.7310 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 123.0320 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9420 123.9490 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 123.4460 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.3230 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 122.0380 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.5840 13.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1780 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.1120 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.0570 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 120.0500 13.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6170 122.9470 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 123.9110 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (219) 52_2H42_II2608021409194979103926b > (219) Cc1ccc(C(C)(C)Nc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (219) -14.5 > (219) 428.5 > (219) 3.97 > (219) 106.6 > (219) 0.454 > (219) 0 > (219) 17 > (219) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979104435a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9440 123.8590 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 122.9430 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 123.3670 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.2400 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.9620 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6830 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.4530 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 120.3500 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.4720 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 121.4640 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 121.0280 6.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 121.8640 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1600 123.1630 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9790 123.9660 5.1600 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 123.6400 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6740 122.8000 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8950 120.8450 7.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 119.4790 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 119.1210 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.1280 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 120.0240 11.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.1290 12.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.3420 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.5130 13.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.0510 14.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.0580 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.0140 15.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.0470 13.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.5750 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.8400 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9770 121.1600 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7130 121.6310 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 16 10 1 0 M END > (220) 52_2H42_II2608021409194979104435a > (220) Nc1nc2cc(-c3c(C4(c5ccc(F)cc5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (220) -14.5 > (220) 429.46 > (220) 3.92 > (220) 94.5 > (220) 0.515 > (220) 0 > (220) 13 > (220) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497910528a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8190 123.5550 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 122.7080 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 123.2020 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 122.1280 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2060 121.9380 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.6880 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.5320 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.5940 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.8800 8.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1080 119.6640 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.1950 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 121.0280 5.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 121.5220 7.3490 N 0 0 1 0 0 0 0 0 0 0 0 0 31.8130 123.0060 7.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1050 123.5530 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3710 123.0000 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3570 123.8420 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8190 125.0210 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 125.1150 6.2710 S 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 120.4060 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 120.1540 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.0960 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7620 120.2850 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.1840 13.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.2620 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.8230 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5450 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.8200 13.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.5280 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 119.7150 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 121.0040 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 121.3930 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (221) 52_2H42_II260802140919497910528a > (221) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4cccs4)ccc4c3OCC(=O)N4)ccn2n1 > (221) -14.5 > (221) 447.54 > (221) 2.29 > (221) 99.0 > (221) 0.446 > (221) 1 > (221) 15 > (221) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497910563a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0880 121.7750 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 121.9480 6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 123.1090 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 123.3770 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2240 122.1360 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 121.1910 6.2000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3680 121.8290 4.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 120.7620 6.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1470 119.6530 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.2040 8.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0880 120.0120 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.7840 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 119.6610 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.8020 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.0670 12.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.1750 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.4840 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8060 119.4280 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.7580 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.0970 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9110 121.6290 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1680 122.9300 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2580 123.8920 10.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 123.2870 10.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 122.1290 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 121.7830 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.1850 13.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.3660 14.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 119.8680 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 119.7170 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 119.6610 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (222) 52_2H42_II260802140919497910563a > (222) CC1=CCCC(C)C1CNc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (222) -14.5 > (222) 418.5 > (222) 3.71 > (222) 106.6 > (222) 0.558 > (222) 0 > (222) 15 > (222) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979110691a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.8200 121.8930 4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8100 121.4380 5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 120.1290 5.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.9040 6.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 121.1080 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 122.1050 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 123.5410 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6750 123.8430 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3850 122.7980 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 121.4370 7.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.4030 8.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.2420 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 119.9750 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0320 119.8040 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 119.8970 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8260 120.1550 12.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.3240 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8350 120.5650 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8780 119.4670 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5690 119.7410 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 121.0640 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 121.5450 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 122.8530 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 123.7760 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 123.2670 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0150 122.1360 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 121.8470 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.1910 13.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3520 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 119.8500 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.6490 15.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 119.7010 13.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 6 2 2 0 17 12 1 0 27 18 2 0 10 5 1 0 32 15 1 0 26 21 1 0 M END > (223) 52_2H42_II2608021409194979110691a > (223) Cc1[nH]nc2c1CCCN2Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (223) -14.5 > (223) 430.47 > (223) 2.29 > (223) 126.5 > (223) 0.455 > (223) 0 > (223) 14 > (223) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111220a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9930 123.6490 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 122.7700 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 123.2190 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.1230 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3690 121.8830 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8450 120.6180 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.4210 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1710 120.3730 9.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.5350 8.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2400 119.2250 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 119.6160 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3910 120.4990 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 121.1220 7.0650 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7170 122.6320 7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1160 123.1410 7.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2500 122.1420 7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4580 123.0460 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0000 124.2260 6.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5730 124.1990 6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 120.1640 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 120.0290 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 120.0880 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 120.2800 11.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.3920 12.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 119.9400 14.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.9510 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8860 15.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.9770 13.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9280 119.4980 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.7320 10.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 121.0330 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 121.4660 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (224) 52_2H42_II2608021409194979111220a > (224) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (224) -14.5 > (224) 435.51 > (224) 1.07 > (224) 108.2 > (224) 0.566 > (224) 1 > (224) 14 > (224) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111699a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1550 122.8700 6.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9170 123.5810 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 123.1480 6.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5420 122.5460 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3520 121.0290 7.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3430 120.4620 8.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8800 120.3620 9.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2510 120.1200 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 120.0220 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.1480 12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.3750 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.4900 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 120.7230 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.6150 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 119.8800 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 121.2020 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6160 121.6720 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.9830 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 123.8990 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.4070 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.2810 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 122.0030 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7240 120.5400 13.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.1630 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 120.1110 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 120.0580 15.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 120.0630 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 119.0860 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4840 119.3190 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.5120 5.7250 S 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 121.5900 5.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 119.7890 4.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 5 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (225) 52_2H42_II2608021409194979111699a > (225) CCCCC1C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCS1(=O)=O > (225) -14.5 > (225) 455.54 > (225) 2.77 > (225) 128.7 > (225) 0.605 > (225) 0 > (225) 16 > (225) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979115661a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8250 120.1730 8.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3660 121.3250 7.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9350 122.4120 7.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2640 121.0810 6.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8770 121.8290 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 120.7240 5.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4310 121.0100 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 120.0790 7.1980 N 0 0 2 0 0 0 0 0 0 0 0 0 30.1460 118.9260 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.8200 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.5310 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 120.2880 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 120.0170 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 119.9960 12.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.2400 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.5070 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5940 120.7390 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6360 119.6290 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 119.8920 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 121.2120 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6290 121.6810 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 122.9960 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8620 123.9100 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 123.4160 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 122.2900 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 122.0160 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.1760 13.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.2430 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.7400 14.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.4420 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.7000 13.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6940 119.8370 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 8 1 M END > (226) 52_2H42_II2608021409194979115661a > (226) CC(=O)N1CC(C[NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (226) -14.5 > (226) 436.5 > (226) -0.2 > (226) 119.3 > (226) 0.51 > (226) 1 > (226) 14 > (226) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021409194979116928c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.8030 121.0590 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 119.9470 7.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 119.4980 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 120.6690 8.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1440 121.0210 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 120.0280 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.3010 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 121.5770 5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 122.5780 6.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 122.3220 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2750 123.4710 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.4400 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 120.1940 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.9980 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.0440 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.2970 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 120.5050 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5090 120.8080 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 119.7620 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 120.0810 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8190 121.4000 10.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5750 121.9220 10.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 123.2090 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9010 124.1560 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.5640 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 122.4230 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1330 122.0860 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 120.4130 13.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 119.8820 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.8280 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.6990 15.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.8670 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (227) 52_2H42_II2608021409194979116928c > (227) COCC(c1ccccc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (227) -14.5 > (227) 429.48 > (227) 3.4 > (227) 103.8 > (227) 0.504 > (227) 0 > (227) 16 > (227) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121785a RDKit 3D 30 36 0 0 0 0 0 0 0 0999 V2000 29.1840 122.0280 5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5040 121.0750 6.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3120 120.4010 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2170 119.4140 7.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7140 118.6450 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 119.8590 6.0510 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5390 119.9430 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.2990 8.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0030 120.2500 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.9880 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 119.9250 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.1050 12.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.3540 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.4360 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.6880 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.6200 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.9090 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 121.2220 10.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.7090 10.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 123.0040 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0100 123.9280 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 123.3950 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 122.2690 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.9670 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.5790 13.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.1990 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1460 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1230 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0540 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 121.6850 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 6 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 6 2 1 0 14 9 1 0 24 15 2 0 30 2 1 0 8 4 1 0 29 12 1 0 23 18 1 0 M END > (228) 52_2H42_II2608021409194979121785a > (228) CC12CC3CC1CC3(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (228) -14.5 > (228) 401.47 > (228) 3.39 > (228) 94.5 > (228) 0.686 > (228) 0 > (228) 16 > (228) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979122384a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1610 123.9950 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 123.0590 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.4350 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 122.3000 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 121.9780 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 120.6970 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.4140 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 120.2620 9.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.3620 8.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2460 119.1020 7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 119.9080 6.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4310 120.7070 5.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 121.7780 5.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7720 121.5310 5.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7480 122.5280 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4550 123.7820 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 124.0410 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 123.0450 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 120.0570 9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.9750 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.1040 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.3260 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.5300 13.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.1080 14.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.0940 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.0680 15.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 120.0430 13.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 119.6390 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5770 119.9470 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 121.2660 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 121.7740 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 11 9 1 0 18 13 1 0 27 21 1 0 M END > (229) 52_2H42_II2608021409194979122384a > (229) Nc1nc2cc(-c3c(C4CC4Cc4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (229) -14.5 > (229) 411.47 > (229) 3.66 > (229) 94.5 > (229) 0.534 > (229) 0 > (229) 14 > (229) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128849b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.2140 123.9800 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 123.2320 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 122.1510 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 122.1050 7.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2240 122.3010 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 121.2060 5.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 119.9730 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 119.6190 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.7660 8.4110 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0160 120.4950 9.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.2930 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 120.0540 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0180 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.2120 12.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.4410 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6150 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.4720 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.6840 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 120.9880 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 121.4090 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 122.7280 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8270 123.6050 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.2010 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 122.1010 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 121.8780 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.1330 13.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1970 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.7770 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 119.5250 15.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.7600 13.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (230) 52_2H42_II2608021409194979128849b > (230) CCCC1COCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (230) -14.5 > (230) 407.47 > (230) 3.23 > (230) 103.8 > (230) 0.688 > (230) 0 > (230) 14 > (230) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132452a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9510 123.8100 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 122.8860 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1840 123.2960 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 122.1650 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2370 121.8720 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 120.5880 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.3350 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 120.2320 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.3340 8.2590 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2880 119.8460 7.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 121.0210 6.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7590 121.9120 5.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 122.6170 6.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1980 123.8940 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4110 123.5840 5.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3630 122.8770 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 121.7320 7.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3400 120.0940 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 120.0050 11.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 120.0860 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.2610 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.3340 13.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.5190 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.1320 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 120.0150 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.9810 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 119.4920 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 119.7700 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 121.0940 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7130 121.5750 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 13 16 1 0 17 16 1 1 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 17 11 1 0 M END > (231) 52_2H42_II2608021409194979132452a > (231) Nc1nc2cc(-c3c(C4CC5CC(CO)CC54)ccc4c3OCC(=O)N4)ccn2n1 > (231) -14.5 > (231) 405.46 > (231) 2.43 > (231) 114.8 > (231) 0.617 > (231) 0 > (231) 15 > (231) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913338a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.8580 118.8200 6.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3000 119.6090 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 120.2360 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.6560 8.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4950 120.8730 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.9740 7.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5470 122.2650 6.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 123.5360 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 123.5580 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 122.7230 6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.4290 9.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 120.1140 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7910 119.9170 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 120.0280 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.3370 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.5400 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 120.8590 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 119.8340 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 120.1860 11.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 121.5160 10.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6930 122.0650 10.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9730 123.3370 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0740 124.3040 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.6650 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8820 122.5140 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 122.1430 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.5140 13.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 119.9850 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8730 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.7470 15.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.8540 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (232) 52_2H42_II260802140919497913338a > (232) CC(C)C(C(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (232) -14.5 > (232) 419.49 > (232) 3.42 > (232) 111.6 > (232) 0.655 > (232) 0 > (232) 15 > (232) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135251a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.9220 121.9940 5.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 121.7590 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.9450 7.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.6080 8.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.4340 9.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 120.1550 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.0770 11.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.2740 11.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.5410 10.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.7670 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 119.6890 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.9440 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 121.2240 9.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.6720 9.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 122.9500 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8580 123.8350 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 123.3600 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8160 122.2730 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 122.0080 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.1770 12.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.1960 13.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.7690 13.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.4850 15.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.7830 12.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.9610 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 122.0440 5.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2170 121.9490 4.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 123.0880 4.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6920 124.2910 5.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5950 124.3720 6.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 123.2410 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6170 123.0840 7.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 2 1 0 9 4 1 0 19 10 2 0 31 26 1 0 24 7 1 0 18 13 1 0 M END > (233) 52_2H42_II2608021409194979135251a > (233) CC1(Nc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)Cc2ccccc2C1 > (233) -14.5 > (233) 426.48 > (233) 3.28 > (233) 106.6 > (233) 0.464 > (233) 0 > (233) 12 > (233) A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138119a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.3500 124.4220 5.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1360 123.4030 6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7250 122.0710 6.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 121.6360 6.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2630 120.1400 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 119.6890 7.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7740 120.0680 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3560 121.5110 6.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 121.8910 7.9060 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5720 122.5070 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.5260 8.4820 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0470 120.3700 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.1630 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.0000 11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0530 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.2740 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 120.4370 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 120.6800 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 119.5970 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 119.8920 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.2210 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.7300 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 123.0370 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1330 123.9790 10.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 123.4190 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9440 122.2720 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 121.9620 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.3060 13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.3480 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.9490 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.7550 15.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.8650 13.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 9 8 1 6 9 10 1 0 9 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 4 1 0 17 12 1 0 27 18 2 0 11 6 1 0 32 15 1 0 26 21 1 0 M CHG 2 3 1 11 1 M END > (234) 52_2H42_II2608021409194979138119a > (234) CC[NH2+]C1CC2CCC(C1)[NH+]2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (234) -14.5 > (234) 435.53 > (234) 0.1 > (234) 115.6 > (234) 0.464 > (234) 2 > (234) 14 > (234) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979139405b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8220 123.5900 10.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 122.7130 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 123.1880 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.0900 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.8680 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.6040 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.4310 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 120.4960 9.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.7790 8.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2200 119.5880 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 119.7870 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4450 121.1310 6.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8980 121.1230 5.6250 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3570 119.8380 4.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8530 119.9000 5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9680 120.6340 6.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9650 120.6760 7.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 121.2980 6.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3700 121.6000 7.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.3460 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 120.1050 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.0310 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.1930 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.0740 13.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.1990 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.7730 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.5120 15.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.7690 13.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.4590 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 119.6720 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 120.9750 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.3920 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 12 19 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 13 1 0 M END > (235) 52_2H42_II2608021409194979139405b > (235) Nc1nc2cc(-c3c(C4C=CC(C5CCC(=O)O5)O4)ccc4c3OCC(=O)N4)ccn2n1 > (235) -14.5 > (235) 433.42 > (235) 2.01 > (235) 130.1 > (235) 0.474 > (235) 0 > (235) 12 > (235) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915998a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.1410 123.0500 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 121.8390 7.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0120 121.6100 6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 121.1940 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 119.8800 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1280 119.4830 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0000 120.3960 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5920 121.7120 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3050 122.1120 7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.6080 8.0150 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3250 119.3200 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0180 120.3880 9.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 120.0750 9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 119.8740 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 119.9560 11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.2280 11.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.4450 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.6790 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 119.5950 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 119.8630 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 121.1640 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.6430 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 122.9390 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9730 123.8550 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.3370 10.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.2150 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.9300 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.3240 12.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 119.9600 14.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.7880 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.6390 15.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 119.7670 13.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 10 1 M END > (236) 52_2H42_II260802140919497915998a > (236) CC(Cc1ccccc1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (236) -14.5 > (236) 429.5 > (236) 2.09 > (236) 99.0 > (236) 0.451 > (236) 1 > (236) 12 > (236) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920829b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.3120 124.0110 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2640 123.0840 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 123.4380 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2010 122.3220 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 121.9890 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0030 120.7310 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.4330 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 120.2670 9.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.3730 8.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 119.2320 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 119.2290 5.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 120.4290 5.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 121.6290 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 121.6010 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0770 122.7250 8.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 123.7230 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2370 123.2120 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4670 124.0820 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9850 123.6310 5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.9870 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1580 119.8760 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 120.0360 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9330 120.3120 11.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.5310 12.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.0760 14.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.0060 14.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9490 15.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7910 119.9410 13.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0580 119.7100 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 120.0270 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 121.3200 9.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 121.8350 9.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (237) 52_2H42_II260802140919497920829b > (237) Nc1nc2cc(-c3c(-c4cnccc4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (237) -14.5 > (237) 428.45 > (237) 3.16 > (237) 116.7 > (237) 0.501 > (237) 0 > (237) 14 > (237) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921406a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3940 122.3440 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 123.1500 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 122.9090 8.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 121.5790 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6430 121.1620 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 121.9240 5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 122.3100 5.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4090 119.8230 6.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 119.3780 7.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.4210 8.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.2410 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.9580 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 119.7980 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9300 12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2220 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.3870 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.6000 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.4780 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.7220 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.0350 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.4840 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.7990 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 123.6980 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.2440 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 122.1290 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.8730 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.2790 13.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.4780 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.9350 14.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.7400 15.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.7410 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (238) 52_2H42_II260802140919497921406a > (238) CCCc1c(CC)nnn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (238) -14.5 > (238) 418.46 > (238) 2.4 > (238) 125.2 > (238) 0.51 > (238) 0 > (238) 14 > (238) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497924651a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8840 124.7190 5.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9740 124.3300 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 124.1320 6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0870 122.6540 6.1420 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2640 121.7120 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8380 120.2550 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.0680 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6620 121.1010 7.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.7280 8.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 120.4840 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.2930 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 120.0550 11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 120.0200 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.2210 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 120.4570 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.6720 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8160 119.5590 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 119.8110 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 121.1240 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 121.5830 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 122.8930 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9620 123.7970 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 123.3280 10.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.2100 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 121.9460 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.1450 13.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2550 14.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.7940 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.5310 15.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.7580 13.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9910 122.4360 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4390 123.3580 7.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 2 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (239) 52_2H42_II260802140919497924651a > (239) C=CCC1CCCN(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (239) -14.5 > (239) 432.48 > (239) 2.62 > (239) 114.8 > (239) 0.599 > (239) 0 > (239) 14 > (239) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497926063a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.0650 123.8070 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 122.9610 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2730 122.4550 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 121.4420 6.1970 N 0 0 1 0 0 0 0 0 0 0 0 0 32.4740 120.1520 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 119.5460 7.4390 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2240 119.5030 6.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.8230 5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 121.9010 6.4960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4950 121.8770 8.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.4220 8.5500 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0390 120.2930 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.9990 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 119.8680 11.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.0010 12.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.2650 12.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.4130 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.6560 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.5610 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.8370 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 121.1590 10.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 121.6380 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 122.9440 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 123.8620 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 123.3550 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2280 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 121.9400 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.4380 13.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 119.9970 14.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 119.9270 15.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.8550 16.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.8850 13.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 11 6 1 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (240) 52_2H42_II260802140919497926063a > (240) CCC[NH+]1CC2OCC1CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (240) -14.5 > (240) 435.51 > (240) 0.86 > (240) 108.2 > (240) 0.561 > (240) 1 > (240) 15 > (240) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926229a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.6550 121.7920 7.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1120 123.1800 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 124.0900 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6780 123.0480 8.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 121.8840 7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 121.9740 6.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6670 121.0190 5.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4120 119.9070 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 119.7050 7.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.7000 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 120.4570 9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 120.2600 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 120.0250 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1770 120.0040 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.2110 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.4320 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8010 120.6600 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8490 119.5490 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.8090 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 121.1290 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.5940 10.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0130 122.9080 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0480 123.8210 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.3380 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.2120 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 121.9390 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.1630 13.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.2200 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.7870 14.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5400 15.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7530 13.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (241) 52_2H42_II260802140919497926229a > (241) CC(C)Cc1cnccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (241) -14.5 > (241) 414.47 > (241) 3.57 > (241) 107.4 > (241) 0.529 > (241) 0 > (241) 14 > (241) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929547a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.5220 119.7830 4.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 120.9440 5.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.7400 6.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3290 121.7620 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 121.5290 7.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.1630 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.1060 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 119.8740 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.8390 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 120.0270 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.2580 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0290 120.3020 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5700 120.5580 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5790 119.5040 11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 119.7880 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8700 121.0760 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 121.5560 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.8210 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8990 123.7360 9.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.2080 10.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.1050 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1680 121.8080 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.5110 13.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1200 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.1060 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 120.1170 15.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 120.0080 13.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 122.9940 6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1350 123.2110 6.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7790 124.5780 6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7010 122.1920 5.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 122.3840 4.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 32 -1 M END > (242) 52_2H42_II260802140919497929547a > (242) Cc1cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc(C)c1[O-] > (242) -14.5 > (242) 428.47 > (242) 2.79 > (242) 117.6 > (242) 0.516 > (242) -1 > (242) 15 > (242) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929897a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.5940 119.2870 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.3830 8.1690 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3750 121.7220 7.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 121.7430 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 122.4120 6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6010 121.4850 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7510 122.4500 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 123.7040 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 123.4770 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 120.2990 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 120.1140 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 120.0320 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.1300 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.3210 12.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 120.4180 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6440 120.6560 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 119.5620 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 119.8480 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.1770 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.6710 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 122.9780 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9830 123.9080 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.3740 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.2390 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 121.9420 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.4800 13.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.0950 14.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0950 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.0700 15.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7600 120.0670 13.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 3 1 M END > (243) 52_2H42_II260802140919497929897a > (243) CC([NH2+]CC1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (243) -14.5 > (243) 407.5 > (243) 2.12 > (243) 111.2 > (243) 0.6 > (243) 1 > (243) 14 > (243) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497936002a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9650 119.3120 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6890 119.9010 4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6200 121.4410 4.5710 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9780 122.0340 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 121.9130 5.6070 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2540 121.1510 5.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 121.7660 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 121.7610 7.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5280 120.3320 8.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.2680 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.0480 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 119.9900 11.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.1420 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.3610 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.4300 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.6900 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 119.6040 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 119.8940 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 121.2220 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 121.7220 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9760 123.0300 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0340 123.9670 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 123.4220 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 122.2800 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3060 121.9730 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.5700 13.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.1750 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8080 120.1700 14.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 120.1670 15.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 120.1020 13.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 122.4300 7.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 121.8690 7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (244) 52_2H42_II260802140919497936002a > (244) CCC(C)[NH+]1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (244) -14.5 > (244) 435.55 > (244) 1.95 > (244) 99.0 > (244) 0.569 > (244) 1 > (244) 14 > (244) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939045a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.8600 123.8400 7.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 122.8190 8.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 121.7600 7.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1240 121.9290 7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4390 120.9190 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 120.8680 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3060 119.7740 6.3670 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3110 120.3640 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 121.6010 5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 119.2550 7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.3800 8.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3400 120.2660 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0280 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1520 119.8790 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.9650 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 120.1890 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.3400 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9680 120.5500 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0210 119.4310 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 119.6810 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 120.9960 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 121.4520 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 122.7660 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1700 123.6710 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 123.2060 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1150 122.0870 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 121.8250 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.2030 13.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.4450 14.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9560 14.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 119.7790 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.7930 13.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 6 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 17 12 1 0 27 18 2 0 11 3 1 0 32 15 1 0 26 21 1 0 M END > (245) 52_2H42_II260802140919497939045a > (245) COC12C=C(C)C(CC1)CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (245) -14.5 > (245) 431.5 > (245) 3.54 > (245) 103.8 > (245) 0.615 > (245) 0 > (245) 14 > (245) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939600a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6950 123.9840 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6540 122.8660 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 121.7090 6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 123.4300 6.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 122.8280 7.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 122.1110 7.7000 N 0 0 1 0 0 0 0 0 0 0 0 0 30.1150 121.9630 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.6170 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1680 119.8970 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.6740 8.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1000 120.4480 9.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 120.1860 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.9890 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.0390 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.2880 12.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.5000 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7850 120.7620 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 119.6970 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 120.0060 10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1150 121.3320 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 121.8580 9.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 123.1580 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 124.1120 9.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 123.5180 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 122.3640 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 122.0350 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.3940 13.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 119.9130 14.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 119.8380 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.7120 15.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.8630 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (246) 52_2H42_II260802140919497939600a > (246) CC(C)CC[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (246) -14.5 > (246) 421.53 > (246) 2.08 > (246) 99.0 > (246) 0.586 > (246) 1 > (246) 14 > (246) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941076a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.0170 123.9370 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2720 122.6420 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7410 122.2370 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 121.4820 7.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2540 121.4140 5.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8860 121.2250 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0850 121.8830 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 121.5960 7.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4900 120.2890 8.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 120.1730 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 119.9210 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.7880 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 119.9160 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.1730 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.3010 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.5720 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 119.4900 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.7890 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 121.1200 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 121.6230 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 122.9300 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0640 123.8700 10.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2900 123.3200 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 122.1770 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 121.8630 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.2560 13.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.4610 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.9530 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.7840 15.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7580 13.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (247) 52_2H42_II260802140919497941076a > (247) CC(C)C1OCCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (247) -14.5 > (247) 407.47 > (247) 2.91 > (247) 103.8 > (247) 0.689 > (247) 0 > (247) 13 > (247) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953106a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.4780 119.4760 5.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3620 120.2090 5.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 121.4700 5.8050 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7890 122.2060 6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3280 123.6320 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 123.8220 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 122.5700 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4040 121.3400 6.5110 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2940 120.1320 7.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.1720 8.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.0900 9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 119.7940 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 119.7190 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 119.9350 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.2350 12.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 120.3250 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6070 120.6690 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5650 119.6500 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 120.0300 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 121.3860 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 121.9720 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0920 123.2620 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2430 124.2610 10.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5620 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 122.3790 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.9810 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.5080 13.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.1400 14.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.0180 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.9940 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8750 13.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (248) 52_2H42_II260802140919497953106a > (248) CCC1CCCCC1[NH2+]Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (248) -14.5 > (248) 421.53 > (248) 2.34 > (248) 111.2 > (248) 0.586 > (248) 1 > (248) 15 > (248) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953858a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.7010 120.9900 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2840 119.8310 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 118.5020 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 119.7900 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 121.0750 8.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7860 122.0740 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 121.7460 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3380 123.5160 7.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2850 120.7230 9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.4820 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 120.1450 11.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 120.0510 12.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.2880 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.6230 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9420 120.8480 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 119.7370 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 119.9950 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 121.3130 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 121.7780 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1490 123.0930 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1820 124.0040 10.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 123.5220 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 122.3980 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 122.1270 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0110 120.1530 13.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.1570 14.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9970 119.6620 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.3180 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.6930 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (249) 52_2H42_II260802140919497953858a > (249) C=C(C)CC(C(=C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (249) -14.5 > (249) 389.46 > (249) 3.94 > (249) 94.5 > (249) 0.645 > (249) 0 > (249) 13 > (249) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954520b RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.2210 124.1030 10.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1220 123.1440 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.5050 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 122.3490 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 122.0120 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7710 120.7190 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.4250 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 120.2950 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.4710 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5580 120.0720 7.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 121.1170 6.7760 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7670 122.5060 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 123.3890 6.6170 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7660 123.0780 5.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0880 121.5610 5.1580 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8460 121.0860 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7990 121.3270 7.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8160 122.8360 7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 120.7430 5.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.9730 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.7910 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 119.9300 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.2450 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.3320 13.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.4750 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9100 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.6890 15.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.7200 13.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.6530 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.9750 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 121.3130 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 121.8400 10.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 15 14 1 1 15 16 1 0 17 16 1 6 17 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 17 11 1 0 28 22 1 0 19 11 1 0 18 13 1 0 M CHG 1 10 1 M END > (250) 52_2H42_II260802140919497954520b > (250) Nc1nc2cc(-c3c(C[NH2+]C45CC6CC(CC4C6)C5)ccc4c3OCC(=O)N4)ccn2n1 > (250) -14.5 > (250) 431.52 > (250) 1.95 > (250) 111.1 > (250) 0.585 > (250) 1 > (250) 13 > (250) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958355a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 27.9960 119.7160 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1420 119.1100 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 119.3110 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.6180 8.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4020 121.6990 7.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9330 122.7870 7.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 121.3350 7.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6830 122.1420 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1270 121.7340 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4390 121.8890 5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4770 123.6390 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 120.3780 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.1200 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 119.8880 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9160 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.1670 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2280 120.3880 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 120.6400 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7990 119.5470 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 119.8320 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 121.1580 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.6460 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 122.9530 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 123.8820 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 123.3580 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.2220 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3690 121.9250 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1690 13.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.1820 14.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.7300 14.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 119.4860 16.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.6670 13.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (251) 52_2H42_II260802140919497958355a > (251) C=CCC(C(=O)NC(C)(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (251) -14.5 > (251) 434.5 > (251) 2.88 > (251) 123.6 > (251) 0.531 > (251) 0 > (251) 14 > (251) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961324a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1910 124.1240 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.1540 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 123.5090 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.3500 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.9960 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 120.6940 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.3760 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 120.1420 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.1810 8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1310 120.8920 7.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2250 121.1630 6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9930 121.2430 6.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 121.2920 4.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 122.1900 7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 122.5140 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 123.5790 6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 123.5740 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.8540 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 119.8050 11.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.0330 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7560 120.3200 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.6150 13.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.1620 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1160 14.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 120.1180 15.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 119.9980 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.6410 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.9790 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.3210 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.8580 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 14 1 0 26 20 1 0 M CHG 1 13 -1 M END > (252) 52_2H42_II260802140919497961324a > (252) Nc1nc2cc(-c3c(CC(C(=O)[O-])C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (252) -14.5 > (252) 406.42 > (252) 1.02 > (252) 134.7 > (252) 0.646 > (252) -1 > (252) 15 > (252) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965757a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.1960 125.2040 5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0950 124.3570 6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 123.8950 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 123.5180 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2260 123.0500 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 121.5510 7.0660 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0030 120.8980 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 119.4940 6.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6750 119.7090 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.9510 8.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8170 120.6630 9.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.4230 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 120.1760 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.1540 11.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.3780 11.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.6330 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 120.8650 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5920 119.7650 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 120.0370 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.3570 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5840 121.8370 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 123.1480 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8210 124.0710 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.5560 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.4250 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 122.1400 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.4160 12.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 119.8520 14.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8240 14.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6610 15.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.9310 13.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (253) 52_2H42_II260802140919497965757a > (253) CCC#CC[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (253) -14.5 > (253) 417.49 > (253) 1.44 > (253) 99.0 > (253) 0.56 > (253) 1 > (253) 15 > (253) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497966184a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.0290 124.2580 6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 123.2560 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3330 121.9500 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.9630 7.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 121.3240 7.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4000 121.2060 6.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.2550 8.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9700 120.1530 9.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.9320 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.8080 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 119.9240 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.1640 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1450 120.2820 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.5670 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.5120 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.8270 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 121.1550 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.6760 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0030 122.9670 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0810 123.9160 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 123.3370 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.1910 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 121.8590 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.2470 13.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.4540 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.9640 14.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.8050 15.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.7770 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 122.7500 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7020 123.7790 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (254) 52_2H42_II260802140919497966184a > (254) CC1=COC(C)(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (254) -14.5 > (254) 405.46 > (254) 3.32 > (254) 103.8 > (254) 0.693 > (254) 0 > (254) 13 > (254) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974429a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8750 123.6440 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 122.7460 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.1850 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.0710 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.8150 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.5420 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.3290 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.3010 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.4890 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 121.8590 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 121.8660 6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 122.0940 5.5700 N 0 0 2 0 0 0 0 0 0 0 0 0 32.7860 120.8560 5.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2530 121.2460 5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4090 122.0170 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6800 122.8510 6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7140 122.3740 7.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9060 121.2310 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 122.7500 6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.0860 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 119.8950 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 119.9250 12.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.1400 12.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.1120 13.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.3070 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8240 119.8160 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.5830 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 119.7080 13.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.4220 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.6680 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 120.9820 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.4290 10.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 12 1 0 28 22 1 0 18 15 1 0 M CHG 1 12 1 M END > (255) 52_2H42_II260802140919497974429a > (255) Nc1nc2cc(-c3c(CCC[NH+]4CCC5(COC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (255) -14.5 > (255) 435.51 > (255) 0.55 > (255) 108.2 > (255) 0.54 > (255) 1 > (255) 14 > (255) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497980218a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 32.8990 120.4210 5.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1190 121.8890 5.6600 N 0 0 2 0 0 0 0 0 0 0 0 0 34.5260 122.3370 5.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1110 122.7520 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 123.3360 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 122.3550 7.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3780 122.8050 7.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2700 122.3400 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 122.0190 7.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2410 120.5830 8.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 120.4320 9.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 120.2010 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 120.0670 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.1480 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.3600 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.5070 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 120.6980 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 119.5680 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 119.7970 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8440 121.1040 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6030 121.5570 10.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 122.8730 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7990 123.7710 9.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 123.3160 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 122.2030 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 121.9600 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.4840 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.0940 14.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.0480 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.9760 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 120.0340 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 2 1 0 9 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (256) 52_2H42_II260802140919497980218a > (256) C[NH+]1CCCC1C1CC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (256) -14.5 > (256) 419.51 > (256) 1.17 > (256) 99.0 > (256) 0.59 > (256) 1 > (256) 15 > (256) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980678a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.7490 121.7780 5.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 121.0320 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2940 119.8240 6.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6640 119.4100 8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3030 8.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 120.1610 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.8780 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.7670 11.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9500 12.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.2370 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3410 11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.5360 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7200 119.4080 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 119.6420 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 120.9480 10.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.3850 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 122.7000 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8580 123.5890 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 123.1500 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 122.0440 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.8000 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.3590 13.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.5520 14.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.0420 14.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 119.8960 16.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.8160 13.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 121.3590 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5940 122.5290 8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 122.5570 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0780 122.2300 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 123.9110 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 27 2 2 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (257) 52_2H42_II260802140919497980678a > (257) Cc1ncn(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1CC(C)C > (257) -14.5 > (257) 417.47 > (257) 3.0 > (257) 112.4 > (257) 0.528 > (257) 0 > (257) 17 > (257) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497985423b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.0570 122.0470 5.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8160 121.0350 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 120.2510 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8090 121.7890 7.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 121.1820 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.0520 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.0220 10.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 119.7180 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 119.7010 11.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.9710 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.2600 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.2910 11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 120.5740 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5580 119.5070 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 119.8070 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 121.1240 10.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.6150 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 122.9020 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9990 123.8220 9.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.2870 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 122.1670 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.8590 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.5640 13.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.3120 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.1710 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.1880 16.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.9660 13.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.7890 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2270 122.1070 5.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4870 123.0860 6.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 122.3680 8.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 4 1 M END > (258) 52_2H42_II260802140919497985423b > (258) CC(C)[NH2+]C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (258) -14.5 > (258) 421.53 > (258) 2.14 > (258) 111.2 > (258) 0.584 > (258) 1 > (258) 16 > (258) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497986729a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2580 118.2460 6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 119.4390 6.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 119.9140 7.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4180 120.7780 8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.5460 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 120.2760 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 120.0520 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 120.0750 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.3230 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0670 120.5560 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6060 120.8020 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 119.7040 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 119.9800 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 121.3040 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6360 121.7860 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 123.0970 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8850 124.0190 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.5040 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.3720 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 122.0820 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7790 120.4090 13.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 119.8100 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7650 119.7890 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 119.6500 15.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.8730 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.6850 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 120.0090 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0440 120.7020 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1930 122.0750 5.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3510 122.7690 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5090 124.2520 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 122.0720 6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 10 5 1 0 20 11 2 0 32 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 2 1 M END > (259) 52_2H42_II260802140919497986729a > (259) C[NH2+]C(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cccc(C)c1 > (259) -14.5 > (259) 429.5 > (259) 2.09 > (259) 111.2 > (259) 0.45 > (259) 1 > (259) 15 > (259) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497987179b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9570 123.6590 10.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 122.7510 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 123.1770 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.0550 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.7930 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.5330 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.3390 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.2270 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.3020 8.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0470 121.6870 7.8890 N 0 0 2 0 0 0 0 0 0 0 0 0 28.9590 121.6640 6.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 121.7280 5.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 122.2830 6.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4700 121.8530 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 120.6340 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3160 120.2700 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2060 121.1210 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7560 122.3390 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 122.6970 7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 119.9940 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.8980 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.0280 12.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.2480 12.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.3380 13.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.4570 14.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.0620 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.9310 15.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.9090 13.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.4200 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 119.6680 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 120.9760 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 121.4410 10.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 10 1 0 19 14 1 0 28 22 1 0 M CHG 1 10 1 M END > (260) 52_2H42_II260802140919497987179b > (260) Nc1nc2cc(-c3c(C[NH+]4CCC4c4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (260) -14.5 > (260) 427.49 > (260) 1.84 > (260) 99.0 > (260) 0.462 > (260) 1 > (260) 13 > (260) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497996955a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.1690 122.2120 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5080 120.7920 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 119.7950 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 120.5360 6.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 121.6850 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 121.2980 6.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3790 119.8310 6.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 119.6840 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.7140 8.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.4930 9.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 120.1910 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 119.9610 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0300 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.3130 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.5330 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.7470 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.6530 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.8980 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 121.1880 10.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6040 121.6360 10.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 122.9300 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7980 123.8190 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.3520 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 122.2530 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.9930 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.3200 13.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.4190 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.8970 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.6540 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.7810 13.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 122.1100 7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1730 122.2320 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (261) 52_2H42_II260802140919497996955a > (261) CC(C)OCC1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (261) -14.5 > (261) 436.52 > (261) 2.95 > (261) 107.0 > (261) 0.633 > (261) 0 > (261) 15 > (261) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497998150a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.0460 119.9320 5.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2520 121.0360 6.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7500 120.7860 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3640 119.6560 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.0830 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.0310 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 119.7720 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 119.7230 11.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 119.9480 12.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.2160 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.2510 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 120.5320 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 119.4600 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 119.7690 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9210 121.1030 10.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 121.6160 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 122.9170 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9870 123.8640 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 123.2970 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 122.1500 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2220 121.8240 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.4030 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.6330 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 120.1530 14.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.0680 15.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8800 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8770 121.8420 7.5470 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3430 121.9020 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9700 122.5320 6.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0360 122.8630 5.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 123.4040 4.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6890 122.4780 6.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 6 28 29 1 0 29 30 1 0 30 31 2 0 32 30 1 6 32 2 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (262) 52_2H42_II260802140919497998150a > (262) CC1(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2COC(=O)C21 > (262) -14.5 > (262) 433.47 > (262) 2.44 > (262) 120.8 > (262) 0.593 > (262) 0 > (262) 14 > (262) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131514714a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 34.7570 113.7320 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5630 114.3540 11.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2570 115.8440 12.0940 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1350 116.4660 10.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4980 117.6760 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 118.4810 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0290 119.7120 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2210 120.5410 8.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3340 121.3250 8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1430 121.9290 6.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9360 121.5100 6.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3220 120.6750 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.0830 7.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3000 120.8180 6.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 121.1080 4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3580 121.9910 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1910 120.1320 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 119.3210 11.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 119.8130 12.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.8750 14.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.2560 15.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 120.2510 16.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.6600 14.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.6210 13.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 120.1650 12.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.1200 11.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 119.4310 11.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.9450 12.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5400 121.0120 13.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6450 118.0840 11.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 117.2250 12.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1020 116.0410 13.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8310 115.2680 14.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 19 2 0 16 11 1 0 29 24 1 0 M CHG 1 14 1 M END > (263) 52_2H42_II260802142803131514714a > (263) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3[nH]c(=O)cc4c3CCCC4)c2NC1=O > (263) -14.5 > (263) 446.53 > (263) 1.97 > (263) 105.6 > (263) 0.572 > (263) 1 > (263) 14 > (263) A:HOH86;A:S663;A:I665;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131529833a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4930 122.2020 16.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5390 120.6800 16.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 120.0900 14.8980 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7380 120.7890 13.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.5510 12.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.7960 11.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.6410 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.9020 8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 121.6490 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3300 121.6800 6.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 120.9620 7.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5460 120.4880 8.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5230 119.7110 9.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 119.9050 8.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 119.7790 7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0820 120.8460 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 120.2280 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 119.9900 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0050 119.5200 11.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6370 120.0890 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7560 120.1240 12.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1690 118.0110 11.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5910 117.3130 12.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7700 115.9300 12.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5210 115.2130 11.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7720 113.8700 11.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4620 113.3200 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0850 115.8880 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9110 117.2650 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.1640 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0120 13.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 120.0900 15.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.0670 16.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (264) 52_2H42_II260802142803131529833a > (264) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)(O)c3ccc(OC)cc3)c2NC1=O > (264) -14.5 > (264) 449.53 > (264) 2.0 > (264) 102.2 > (264) 0.553 > (264) 1 > (264) 18 > (264) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131577821a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.6160 122.2250 16.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6970 120.7100 16.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.0370 14.8840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7240 120.7360 13.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.4830 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 120.7660 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.5820 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5460 120.7690 8.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.9670 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 121.1410 6.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 121.0560 7.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 120.8600 8.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 120.7760 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8170 121.3380 9.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4840 120.8550 8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5560 121.2840 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 120.1610 10.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.8350 11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 119.2760 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3030 119.6520 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 119.9560 8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2980 120.2610 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5340 121.7400 7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5010 122.6650 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 124.0060 7.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8500 124.4430 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8920 123.5400 6.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7330 122.1960 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7180 120.0170 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.7900 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 119.9020 14.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.8000 15.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (265) 52_2H42_II260802142803131577821a > (265) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCc3ccccc3)c2NC1=O > (265) -14.5 > (265) 427.53 > (265) 2.53 > (265) 72.8 > (265) 0.629 > (265) 1 > (265) 15 > (265) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802142803131590467a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5090 122.5470 15.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 121.1370 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.3000 14.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7070 120.9250 13.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.5520 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4450 120.8000 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.4790 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0570 120.6750 8.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3880 120.8000 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3070 121.0060 6.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3030 121.0480 7.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 120.8500 8.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 120.9090 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3120 120.7760 9.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 121.6340 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.2290 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2020 119.9620 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 119.7450 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3590 119.2300 10.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7610 118.1230 11.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9430 117.7840 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6570 116.5610 11.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1070 116.0560 12.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0430 114.5410 12.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6930 114.3350 11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5580 115.3650 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3580 118.7110 9.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3790 119.6760 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4000 120.8620 9.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5290 120.0140 12.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 119.8180 13.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 120.0250 14.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 119.9020 15.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (266) 52_2H42_II260802142803131590467a > (266) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-n3nc(C4CCCC4)cc3N)c2NC1=O > (266) -14.5 > (266) 448.55 > (266) 2.16 > (266) 116.6 > (266) 0.566 > (266) 1 > (266) 13 > (266) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823317310a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6840 122.7420 15.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 121.2490 15.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.4170 14.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7600 121.0420 13.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.6200 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.8420 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.4980 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6750 120.7420 8.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 121.2180 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1480 121.3140 6.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 120.8660 7.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 120.5000 8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2440 119.9800 9.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 120.2300 8.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8040 119.9790 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 120.8810 6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7100 119.9240 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 119.5620 8.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7360 120.4260 8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0120 119.8310 8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1390 120.4790 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9480 121.7320 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7410 122.4160 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 121.7640 7.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8390 123.7600 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3150 123.8540 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8160 122.4430 6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6580 121.8540 5.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.7110 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 120.0560 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 119.8880 13.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7280 120.1700 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 120.1340 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (267) 52_2H42_II260802143321823317310a > (267) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4c(c3)CCC4=O)cc2NC1=O > (267) -14.5 > (267) 443.53 > (267) 2.46 > (267) 89.8 > (267) 0.648 > (267) 1 > (267) 13 > (267) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823324001a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.2690 122.3180 15.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 120.8780 15.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.1550 14.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7850 120.8560 13.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.5180 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7930 120.7840 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.5260 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7320 120.8690 8.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 121.7800 7.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0130 121.9260 6.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 121.0980 7.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4760 120.4010 8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5030 119.5100 8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 120.2900 9.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7330 121.0020 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 121.0740 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7470 120.0010 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.6650 8.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7420 120.4840 8.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 121.7550 7.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6280 122.5580 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3290 123.8700 7.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 123.9060 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5210 124.4070 6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9190 122.1080 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1130 120.8020 8.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 119.9610 8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2660 118.5490 8.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.7510 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 120.0080 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.8080 13.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 120.0050 14.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9720 15.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (268) 52_2H42_II260802143321823324001a > (268) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3nc(N(C)C)ccc3C)cc2NC1=O > (268) -14.5 > (268) 447.56 > (268) 2.1 > (268) 88.9 > (268) 0.625 > (268) 1 > (268) 14 > (268) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823353301a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6080 122.4150 15.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7090 120.9120 16.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 120.1490 15.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8520 120.8310 13.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.5030 12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0190 120.8310 11.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.5850 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.9770 9.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 121.8380 8.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 121.9590 7.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 121.1850 7.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5650 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.6780 9.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.7280 8.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 119.8430 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4050 121.0880 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 120.0040 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.6890 9.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4210 120.8990 8.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6800 120.9120 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6420 119.7890 8.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1870 122.0960 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4920 123.3050 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0980 124.4330 6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4030 124.3610 6.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0880 123.1460 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4760 123.1020 6.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4770 122.0210 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 119.6840 11.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.9360 12.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6560 14.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 119.8420 15.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.6900 16.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (269) 52_2H42_II260802143321823353301a > (269) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN=C(C)c3cccc(N)c3)cc2NC1=O > (269) -14.5 > (269) 445.55 > (269) 2.33 > (269) 111.1 > (269) 0.413 > (269) 1 > (269) 16 > (269) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823373861b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0100 122.2030 15.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 121.1560 16.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3070 14.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0250 120.8510 13.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.4710 12.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.6650 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.3390 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.6010 8.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 121.2490 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4120 121.3540 6.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 120.9490 7.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.2940 8.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 119.6060 9.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 120.0480 9.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 121.3300 8.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 121.2880 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.8140 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 119.4110 8.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9220 120.3110 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6610 121.6080 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 122.4030 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3560 123.5180 6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7910 124.6790 6.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5480 123.1770 5.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0030 121.9870 7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2690 120.7380 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2610 119.8280 8.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5690 118.6550 8.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.6490 11.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.9730 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.8330 13.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.0830 14.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 120.0310 16.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 3 14 1 24 -1 28 -1 M END > (270) 52_2H42_II260802143321823373861b > (270) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C(=O)[O-])ccc3[O-])cc2NC1=O > (270) -14.5 > (270) 447.47 > (270) -0.24 > (270) 135.9 > (270) 0.554 > (270) -1 > (270) 18 > (270) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823376001a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.6340 121.7070 15.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 121.0060 16.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.2170 14.8090 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0360 120.9220 13.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.5310 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.8520 11.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.5560 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 120.9270 8.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 121.7210 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5640 121.8130 6.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 121.0500 7.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8030 120.4840 8.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 119.5920 9.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 119.7800 8.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 119.7960 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3310 120.9530 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.9180 10.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.5550 8.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2670 120.0250 8.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2550 118.8550 8.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 121.0630 7.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1210 122.4020 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4030 123.3240 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 122.9340 5.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3610 123.9550 4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4770 121.5920 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2040 121.1180 4.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1880 120.6760 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.5920 11.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.9070 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.6460 13.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.9000 14.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.7940 15.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (271) 52_2H42_II260802143321823376001a > (271) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)c3ccc(C)c(C)c3)cc2NC1=O > (271) -14.5 > (271) 445.59 > (271) 3.7 > (271) 72.8 > (271) 0.629 > (271) 1 > (271) 16 > (271) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823381128a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.1200 122.3870 16.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 120.9060 16.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1300 15.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8930 120.8220 13.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.4850 12.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.8320 11.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.5740 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.9810 9.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 121.8590 8.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 121.9580 7.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 121.1320 7.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 120.5090 8.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 119.5370 9.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6420 119.6850 8.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 119.7880 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5920 121.0160 6.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 119.9500 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.6600 9.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2620 119.2100 9.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9590 120.5850 8.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1270 120.8920 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0720 122.2080 6.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2130 122.4880 5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4070 121.4510 4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4680 120.1290 4.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6190 119.0040 3.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 119.8620 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.6340 11.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 119.8920 12.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.5960 14.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.7890 15.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.6170 16.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (272) 52_2H42_II260802143321823381128a > (272) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3cccc(C)c3)cc2NC1=O > (272) -14.5 > (272) 429.54 > (272) 3.32 > (272) 72.8 > (272) 0.668 > (272) 1 > (272) 15 > (272) A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823386259a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9610 122.2690 15.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0650 121.2620 15.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.3930 14.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9560 121.0350 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.5910 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.8870 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.5250 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 120.9000 8.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 121.6240 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1420 121.7330 6.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 121.0320 7.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4080 120.5130 8.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4220 119.6930 9.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 119.8560 8.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 119.7980 7.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 120.9260 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 119.8490 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 119.4010 8.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6280 120.1030 8.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8830 119.4880 8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0890 120.1360 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0110 121.4000 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0830 122.1960 7.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4450 123.3500 6.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0320 124.3290 6.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0760 123.2330 6.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 122.0070 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5910 121.4060 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 119.5690 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7720 119.9370 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.6890 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9900 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 119.8590 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (273) 52_2H42_II260802143321823386259a > (273) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4oc(=O)[nH]c4c3)cc2NC1=O > (273) -14.5 > (273) 446.49 > (273) 1.76 > (273) 118.8 > (273) 0.441 > (273) 1 > (273) 15 > (273) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823396083a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2510 122.4420 15.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 121.1230 15.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.2840 14.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8690 120.8740 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.4790 12.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.7080 10.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.3860 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7760 120.6920 8.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 121.4560 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1400 121.5700 6.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 120.8570 7.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 120.2880 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5130 119.4770 9.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 119.8760 8.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 119.8920 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8240 120.8880 6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7890 119.8290 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 119.4580 8.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8570 118.0760 8.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7530 120.2650 8.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9970 119.6430 7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1290 120.3900 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0450 121.7770 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2730 122.5330 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8000 122.4180 7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6350 123.8910 7.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6690 121.6540 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.6170 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9370 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 119.7560 13.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.0130 14.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.9460 15.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (274) 52_2H42_II260802143321823396083a > (274) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(O)c3ccc(C)c(C)c3)cc2NC1=O > (274) -14.5 > (274) 433.53 > (274) 2.44 > (274) 93.0 > (274) 0.589 > (274) 1 > (274) 14 > (274) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300411a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.1160 123.9140 6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2980 122.9920 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7920 122.9890 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 121.5710 7.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1960 120.9170 5.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1820 121.4490 7.2700 N 0 0 1 0 0 0 0 0 0 0 0 0 30.5070 121.6090 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 120.8070 5.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4240 119.3370 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 119.1210 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.4300 8.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0320 120.3080 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.0270 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 119.9250 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.0800 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.3320 12.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.4430 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.6780 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.5780 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.8510 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.1750 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.6550 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 122.9680 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9950 123.8880 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 123.3780 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.2450 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 121.9590 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.5320 13.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.0970 14.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.0610 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.0280 15.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 120.0010 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (275) 52_2H42_II260807195421470300411a > (275) CC(C)C(C)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (275) -14.5 > (275) 435.55 > (275) 2.46 > (275) 99.0 > (275) 0.585 > (275) 1 > (275) 16 > (275) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104412a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8520 124.2810 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 124.4420 6.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4980 125.4100 5.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6750 123.3520 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8290 122.2390 5.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0280 121.1400 5.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 121.1180 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7300 122.1390 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 122.0650 8.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.6460 8.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.4880 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.2490 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 120.0870 11.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 120.1490 12.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.3750 12.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 120.5540 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5830 120.7880 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6130 119.6920 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 119.9490 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 121.2530 10.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6300 121.7060 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 123.0120 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8770 123.9120 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 123.4350 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 122.3250 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 122.0560 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7490 120.4830 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.0400 14.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 119.9870 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 119.8820 16.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.0010 13.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 123.2530 7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (276) 52_2H42_II2608021409194979104412a > (276) CN(C)c1cncc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (276) -14.4 > (276) 429.48 > (276) 2.56 > (276) 110.7 > (276) 0.502 > (276) 0 > (276) 16 > (276) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979105469b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.7910 119.1080 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.1680 8.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2010 121.5910 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4690 122.3680 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 122.2650 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 121.8340 5.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4820 121.7470 4.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7360 122.0970 5.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9740 122.5220 6.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9060 122.6000 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.1480 9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9400 9.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.9230 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 120.1120 12.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.3280 12.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.3550 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5030 120.6190 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5160 119.5370 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 119.8310 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 121.1560 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5460 121.6530 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 122.9590 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.8930 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 123.3490 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 122.2110 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0980 121.9030 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.5820 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.2160 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 120.2180 14.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.2480 15.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 120.1140 13.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (277) 52_2H42_II2608021409194979105469b > (277) CC(CCc1cccnc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (277) -14.4 > (277) 414.47 > (277) 3.44 > (277) 107.4 > (277) 0.518 > (277) 0 > (277) 14 > (277) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105581a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8310 123.5920 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.7030 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 123.1590 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7310 122.0560 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 121.8310 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.5880 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.4440 11.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.5370 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.8120 8.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6820 119.6010 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6050 119.8230 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4070 121.1470 5.5180 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7620 121.7550 5.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8870 121.2880 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 120.7240 5.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 121.2120 4.0060 F 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 122.1620 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 122.1590 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 120.3940 10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 120.1480 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 120.0570 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.2080 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.0940 13.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.1560 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.7670 14.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.5030 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.7930 13.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.4410 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 119.6460 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 120.9450 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 121.3870 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (278) 52_2H42_II2608021409194979105581a > (278) Nc1nc2cc(-c3c(C4CCC([NH2+]CCF)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (278) -14.4 > (278) 425.49 > (278) 1.87 > (278) 111.1 > (278) 0.578 > (278) 1 > (278) 14 > (278) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106956a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.7420 119.1720 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 120.2270 8.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2720 121.6470 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5490 121.8460 6.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 123.1120 6.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6130 124.0970 7.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3570 123.1460 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 124.5800 5.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2890 124.6380 6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7610 123.1970 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5440 122.4270 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.1630 9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 119.9390 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.8920 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.0680 12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.3040 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.3620 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4520 120.6580 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4520 119.5920 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 119.9130 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7670 121.2510 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 121.7730 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 123.0780 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 124.0330 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 123.4450 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 122.2920 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0680 121.9560 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6800 120.5490 13.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.1590 14.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 120.1320 14.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.1330 15.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.0380 13.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (279) 52_2H42_II2608021409194979106956a > (279) CC(CNC(=O)C1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (279) -14.4 > (279) 434.5 > (279) 2.72 > (279) 123.6 > (279) 0.567 > (279) 0 > (279) 15 > (279) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979107181a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4420 118.5860 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4730 119.7220 7.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5800 120.8680 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1980 121.6730 5.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7330 121.1480 4.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 121.6720 5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3620 121.5850 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 121.6820 7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 122.8450 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.2020 8.0200 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7930 119.1960 7.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 120.1420 9.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.9490 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0670 119.8480 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 119.9520 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.1600 11.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.2650 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.5250 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8670 119.4550 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5590 119.7580 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 121.0860 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 121.5950 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1320 122.8970 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1950 123.8390 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 123.2800 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0720 122.1360 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 121.8170 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.2110 13.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.4810 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.0130 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 119.8730 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.8250 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (280) 52_2H42_II2608021409194979107181a > (280) CC1CC(O)CC(C)(C)C1(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (280) -14.4 > (280) 437.5 > (280) 2.31 > (280) 135.0 > (280) 0.483 > (280) 0 > (280) 14 > (280) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979109408a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.0550 119.3920 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 119.3980 7.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8340 119.1540 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 118.2220 6.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9590 119.9100 7.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.7150 8.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9680 120.5010 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 120.2730 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 120.0700 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.0940 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 120.3410 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.5600 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.8200 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 119.7300 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 120.0130 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 121.3360 10.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 121.8290 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 123.1360 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0010 124.0640 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 123.5380 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 122.4030 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 122.1040 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.4480 13.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 119.7870 14.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.7890 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6420 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 119.8960 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 121.8260 7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 122.7450 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 123.2850 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 6 28 29 1 0 29 30 1 0 12 7 1 0 22 13 2 0 30 28 1 0 27 10 1 0 21 16 1 0 M CHG 1 5 -1 M END > (281) 52_2H42_II2608021409194979109408a > (281) CC(C(=O)[O-])C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (281) -14.4 > (281) 406.42 > (281) 1.19 > (281) 134.7 > (281) 0.65 > (281) -1 > (281) 15 > (281) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979111682b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.0570 119.0250 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1960 120.1060 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4860 121.4420 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3410 121.9860 7.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.9900 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.8400 6.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0060 121.2580 7.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4960 120.0730 8.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.0450 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.7920 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 119.7390 11.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 119.9410 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.1950 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1430 120.2500 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.5030 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 119.4150 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 119.7050 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 121.0330 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 121.5290 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9690 122.8350 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0310 123.7690 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 123.2350 10.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.0960 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2800 121.7910 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.3390 13.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.6000 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.1150 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 120.0150 16.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 119.8590 13.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 122.5950 8.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6660 123.7020 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 123.3620 7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 0 31 32 1 0 6 2 1 0 14 9 1 0 24 15 2 0 32 4 1 0 29 12 1 0 23 18 1 0 M END > (282) 52_2H42_II2608021409194979111682b > (282) Cc1cn2c(n1)C(Cc1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CCC2 > (282) -14.4 > (282) 429.48 > (282) 2.93 > (282) 112.4 > (282) 0.518 > (282) 0 > (282) 14 > (282) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979114568a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8890 124.0860 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 123.1590 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 123.5410 10.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 122.4140 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1630 122.1030 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.8330 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.5670 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.6030 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.9050 8.4770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1600 119.6220 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 119.9540 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.8230 5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 121.6040 6.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5040 122.8070 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0330 122.6910 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 123.0220 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8980 122.4350 7.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 122.0670 7.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 120.3170 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 120.0230 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.0140 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.2850 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8010 120.2350 13.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.2520 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.7430 14.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.4430 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.7030 13.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.7660 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 120.0600 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 121.3720 10.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 121.8660 10.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M END > (283) 52_2H42_II2608021409194979114568a > (283) Nc1nc2cc(-c3c(C4CCCC(CCCO)C4)ccc4c3OCC(=O)N4)ccn2n1 > (283) -14.4 > (283) 421.5 > (283) 3.36 > (283) 114.8 > (283) 0.582 > (283) 0 > (283) 14 > (283) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979115534a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.4190 123.9750 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 122.9190 7.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9070 121.6850 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6960 120.8540 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.8650 5.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 121.1860 6.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3020 120.1450 7.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2540 120.1930 8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.0940 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1890 119.8270 10.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 119.7320 11.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.9190 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.1980 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.2880 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.5700 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 119.4970 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 119.8050 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8830 121.1370 10.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.6480 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.9490 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9480 123.8930 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.3290 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1840 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 121.8620 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.3370 13.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5710 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 120.0460 14.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.9090 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.7980 13.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5100 122.5590 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (284) 52_2H42_II2608021409194979115534a > (284) CC1CCCC(OCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (284) -14.4 > (284) 407.47 > (284) 3.4 > (284) 103.8 > (284) 0.687 > (284) 0 > (284) 15 > (284) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116067a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.5820 123.7430 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0660 122.3810 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 121.6990 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7480 122.5080 7.7790 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9970 123.8140 7.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 121.3770 7.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 121.2980 6.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4380 120.1870 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6090 119.5690 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.3570 8.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.2130 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.9800 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.8280 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 119.9230 12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7620 120.1720 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.3230 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7400 120.5890 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.5160 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.8130 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.1370 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.6380 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 122.9350 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 123.8690 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 123.3250 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.1870 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.8750 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.2230 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.4070 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.9090 14.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.7210 15.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.7460 13.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (285) 52_2H42_II2608021409194979116067a > (285) CC(C)C(C)n1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (285) -14.4 > (285) 417.47 > (285) 3.39 > (285) 112.4 > (285) 0.526 > (285) 0 > (285) 13 > (285) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116328b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.4330 124.4170 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 124.2750 5.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 123.8980 6.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 122.4200 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 121.5790 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 120.2220 5.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 119.7410 6.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4870 120.6400 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.1830 8.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 120.1280 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.8810 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.8370 11.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.0360 12.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.2860 12.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.3350 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6060 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7150 119.5670 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 119.8900 11.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.2000 10.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.7180 10.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0490 122.9910 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1300 123.9310 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.3370 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9750 122.2070 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 121.8700 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.5480 13.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.1670 14.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1250 15.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1300 16.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0120 13.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 121.9620 7.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 2 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (286) 52_2H42_II2608021409194979116328b > (286) CCCc1cccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (286) -14.4 > (286) 414.47 > (286) 3.25 > (286) 107.4 > (286) 0.519 > (286) 0 > (286) 18 > (286) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979117001a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9130 123.9080 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 122.9920 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.4100 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.2850 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 122.0030 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.7250 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.4900 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9160 120.5120 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.7680 8.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.1270 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5500 119.8560 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 120.4430 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 119.4450 7.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 120.3160 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 121.6720 6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6930 121.6080 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.2850 9.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 120.0360 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.0250 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.2530 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.2080 13.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.2500 14.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.7970 14.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.5370 15.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.7580 13.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6780 119.6230 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 119.8910 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 121.2100 10.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 121.6810 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (287) 52_2H42_II2608021409194979117001a > (287) Nc1nc2cc(-c3c(OCCC4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (287) -14.4 > (287) 393.45 > (287) 3.27 > (287) 103.8 > (287) 0.689 > (287) 0 > (287) 12 > (287) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117979a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.6920 123.8290 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4770 124.0690 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8930 124.9100 4.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 122.7490 5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 122.2510 6.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 120.9820 6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3480 121.1550 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.1210 8.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.0840 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.8640 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 119.7960 11.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 119.9470 12.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.1640 12.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.2330 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.4700 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.3740 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.6560 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 120.9840 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 121.4710 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.7800 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0570 123.7050 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 123.1900 10.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 122.0530 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3130 121.7540 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2560 13.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.5270 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 120.0690 15.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 119.9580 16.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8520 13.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1380 122.4550 8.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 123.0900 7.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 2 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (288) 52_2H42_II2608021409194979117979a > (288) CC(C)Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n[nH]1 > (288) -14.4 > (288) 417.47 > (288) 2.82 > (288) 123.2 > (288) 0.459 > (288) 0 > (288) 15 > (288) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497911868a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1430 123.6380 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 122.7440 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 123.1880 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 122.0760 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4890 121.8290 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9600 120.5600 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.3550 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3240 120.3330 9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.5350 8.2950 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0000 120.0030 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6130 120.6090 5.9350 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0130 122.0900 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 122.7680 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 121.8510 7.8630 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3480 121.4650 6.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0330 120.8910 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 119.4990 7.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 120.5240 5.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 120.1050 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 119.9020 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2970 119.9320 12.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.1580 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0270 120.1450 13.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.2570 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.7940 14.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.5630 15.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.7080 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0150 119.4310 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 119.6700 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 120.9810 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 121.4280 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 1 16 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 18 11 1 0 M CHG 1 9 1 M END > (289) 52_2H42_II260802140919497911868a > (289) Nc1nc2cc(-c3c([NH+]4CC5CCC4C(CO)C5)ccc4c3OCC(=O)N4)ccn2n1 > (289) -14.4 > (289) 421.48 > (289) 0.62 > (289) 119.2 > (289) 0.492 > (289) 1 > (289) 15 > (289) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123606a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.8110 121.3010 4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 121.3910 6.3860 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0280 121.8050 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.6700 8.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 119.4290 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.4520 9.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 120.2170 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8260 119.9720 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.9750 11.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.2220 11.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.4630 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.7530 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.6880 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 120.0060 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.3420 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6570 121.8620 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 123.1660 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9720 124.1190 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.5350 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 122.3830 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 122.0490 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.1910 12.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.3030 14.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 119.7890 14.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.5240 15.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.7090 13.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3700 122.3600 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2430 123.6840 6.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3030 124.5830 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5010 124.1710 6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6420 122.8590 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5840 121.9580 7.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (290) 52_2H42_II2608021409194979123606a > (290) CC(CN(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (290) -14.4 > (290) 428.5 > (290) 3.55 > (290) 97.8 > (290) 0.505 > (290) 0 > (290) 15 > (290) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497912391a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.7390 121.4540 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2630 121.8050 7.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9710 123.2120 6.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 123.4290 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 122.5110 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 121.0630 6.7680 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1370 120.0510 7.6380 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2310 119.1610 6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.7900 8.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.5330 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 120.3930 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8460 120.1530 11.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0250 120.0580 12.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.2000 12.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 120.4350 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6000 120.5670 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.4040 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 119.5870 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 120.8740 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.2640 10.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 122.5730 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8920 123.4140 9.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.0670 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 122.0010 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 121.8170 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.0870 13.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.0440 14.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.7340 15.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.4820 16.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.8000 13.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3710 120.7640 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 6 1 M END > (291) 52_2H42_II260802140919497912391a > (291) CC1CCC[NH+](C(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (291) -14.4 > (291) 421.53 > (291) 1.56 > (291) 99.0 > (291) 0.594 > (291) 1 > (291) 14 > (291) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979124787a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.2200 125.7620 4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7730 124.6640 5.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3460 124.0320 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 123.0120 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3750 123.0830 6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 122.2670 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 122.2450 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9160 120.8270 8.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5180 119.8150 7.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 120.5680 9.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 120.3330 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2110 120.0770 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.0450 12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 120.2570 11.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.5050 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0240 120.6840 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 119.5620 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 119.7820 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 121.0680 10.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0250 121.4860 10.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1370 122.7760 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1270 123.6350 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.2340 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 122.1580 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.9370 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.1770 12.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.2100 14.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 119.7770 14.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.5040 15.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.7690 13.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5520 124.1150 5.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (292) 52_2H42_II2608021409194979124787a > (292) Cc1ccc(CCC([NH3+])c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (292) -14.4 > (292) 419.47 > (292) 2.13 > (292) 135.3 > (292) 0.453 > (292) 1 > (292) 14 > (292) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979126654a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4800 121.7290 5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 121.1130 6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1020 119.9490 6.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4270 119.5350 8.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.4760 8.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.3770 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 120.1220 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 120.0240 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.1620 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.4060 12.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.5250 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 120.7640 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5870 119.6640 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 119.9250 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 121.2350 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 121.6990 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 123.0050 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8280 123.9130 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.4250 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7380 122.3090 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1270 122.0340 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.5870 13.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1420 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.1120 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.0610 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 120.0750 13.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 121.4830 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4020 122.6780 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 122.3900 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 123.4910 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 122.2430 5.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 27 2 2 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (293) 52_2H42_II2608021409194979126654a > (293) Cc1[nH]nc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1CC(C)C > (293) -14.4 > (293) 417.47 > (293) 3.21 > (293) 123.2 > (293) 0.468 > (293) 0 > (293) 16 > (293) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979129035a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3030 123.5130 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 122.7980 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8330 123.2580 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6410 122.2220 6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8240 121.1420 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1880 119.8160 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 121.4990 6.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 120.6410 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 119.7660 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.4570 8.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.3650 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.1420 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 120.0010 11.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0660 12.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2600 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.3990 11.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 120.5700 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4210 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.6250 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 120.9240 10.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.3370 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 122.6540 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 123.5240 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.1350 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 122.0410 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 121.8270 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.2600 13.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.4280 14.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 120.0060 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.8290 16.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 119.8980 13.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (294) 52_2H42_II2608021409194979129035a > (294) Cc1ccc(C)n1CCOc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (294) -14.4 > (294) 418.46 > (294) 2.81 > (294) 108.7 > (294) 0.516 > (294) 0 > (294) 14 > (294) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130170a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9840 123.9320 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4250 122.6430 5.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4790 121.5240 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8870 120.1210 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.1610 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4950 120.9420 5.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9080 120.0820 7.0410 N 0 0 2 0 0 0 0 0 0 0 0 0 29.8880 119.0650 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.9460 8.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9000 120.6590 9.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 120.4360 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8490 120.1500 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 120.0840 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.2970 11.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.5820 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 120.7730 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6960 119.6610 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.9040 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 121.2070 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 121.6720 10.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 122.9810 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8370 123.8880 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.4060 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.2840 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 122.0250 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.2050 13.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.1180 14.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.7310 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.4360 15.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.7770 13.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 122.2070 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 1 M END > (295) 52_2H42_II2608021409194979130170a > (295) CC1CCCC([NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (295) -14.4 > (295) 421.53 > (295) 1.9 > (295) 99.0 > (295) 0.598 > (295) 1 > (295) 14 > (295) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130442a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0210 123.7090 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 122.8010 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 123.2370 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9510 122.1150 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 121.8490 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.5730 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.3520 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0890 120.2350 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.2840 8.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 121.5750 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 121.4150 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.2930 5.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1670 120.1360 4.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1800 121.0930 4.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 122.2000 5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 122.3520 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1600 123.4980 7.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 124.2690 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0550 123.3240 5.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 120.0460 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 119.9770 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1820 120.0890 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.2750 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 120.4500 13.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.0440 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 120.0670 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 120.0500 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 120.0380 13.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 119.4570 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 119.7100 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 121.0270 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 121.4870 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 28 22 1 0 19 15 1 0 M END > (296) 52_2H42_II2608021409194979130442a > (296) Nc1nc2cc(-c3c(CCc4cccc5c4OCC5)ccc4c3OCC(=O)N4)ccn2n1 > (296) -14.4 > (296) 427.46 > (296) 3.03 > (296) 103.8 > (296) 0.519 > (296) 0 > (296) 14 > (296) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979131699b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.4510 120.4050 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2510 120.6580 4.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 121.1280 4.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 121.5230 5.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 121.0730 5.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0170 122.0020 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 121.8920 7.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4370 8.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0030 120.3070 9.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.1110 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.9840 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.0590 12.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2510 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.3640 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.5550 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 119.4290 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.6570 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 120.9560 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.3850 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 122.6950 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 123.5770 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 123.1490 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.0520 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.8140 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2810 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.4590 14.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 120.0440 14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.8890 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.9120 13.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2380 119.4940 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 119.6250 5.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (297) 52_2H42_II2608021409194979131699b > (297) CCCOC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (297) -14.4 > (297) 421.5 > (297) 3.76 > (297) 103.8 > (297) 0.65 > (297) 0 > (297) 14 > (297) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134952c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3400 120.2690 9.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5610 120.6860 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5470 119.7620 9.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5890 120.4900 10.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9510 120.1540 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8540 121.1260 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.7290 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 120.5960 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 120.8160 8.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 122.2720 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 122.4400 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 121.3180 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7360 121.4590 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2650 122.7230 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6950 123.8340 5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 123.7160 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4390 125.0460 5.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6880 124.3760 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3710 123.0140 4.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.2230 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.9990 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.1310 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.4930 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.6840 13.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.1380 14.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.9620 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.8070 15.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.9220 13.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 122.5250 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 122.8380 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 121.8330 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.9410 9.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 28 22 1 0 19 14 1 0 M END > (298) 52_2H42_II2608021409194979134952c > (298) Nc1nc2cc(-c3c(CCc4ccc5c(c4)CCO5)ccc4c3OCC(=O)N4)ccn2n1 > (298) -14.4 > (298) 427.46 > (298) 3.03 > (298) 103.8 > (298) 0.519 > (298) 0 > (298) 9 > (298) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140202a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1200 124.0190 10.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 123.0670 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 123.4350 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 122.2850 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 121.9510 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.6590 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.3740 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 120.2570 9.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.4260 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 119.5210 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5520 120.1540 6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 121.3870 6.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 121.5550 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 122.8360 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 122.9470 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 123.7860 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.9770 9.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.7990 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9100 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.1960 11.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.2560 12.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.4010 14.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.8710 14.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6600 15.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.7050 13.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.5940 10.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 119.9110 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 121.2450 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 121.7650 10.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 2 0 16 14 1 0 25 19 1 0 M END > (299) 52_2H42_II2608021409194979140202a > (299) Nc1nc2cc(-c3c(-c4ccoc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (299) -14.4 > (299) 387.4 > (299) 3.45 > (299) 107.7 > (299) 0.557 > (299) 0 > (299) 14 > (299) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915296a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.2080 119.7620 7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5520 119.4100 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.6420 8.3530 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4150 120.9690 7.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 122.2600 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 122.4060 5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5600 122.8800 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 123.5040 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5570 123.4270 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.4090 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.1520 9.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 119.9220 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9470 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.1980 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.4270 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.6730 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6780 119.5820 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 119.8670 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 121.1930 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.6820 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.9900 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9880 123.9150 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 123.3860 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.2540 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2410 121.9600 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.1950 13.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.1740 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.7420 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.4940 15.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.6940 13.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (300) 52_2H42_II260802140919497915296a > (300) CCC([NH2+]C1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (300) -14.4 > (300) 407.5 > (300) 2.27 > (300) 111.2 > (300) 0.601 > (300) 1 > (300) 13 > (300) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926388a RDKit 3D 31 37 0 0 0 0 0 0 0 0999 V2000 28.2100 121.9600 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5290 121.3400 6.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6080 121.4930 5.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 121.1540 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 121.4870 7.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3090 122.8100 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 121.9390 7.6660 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9050 120.7780 8.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2920 120.5340 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 120.2480 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1060 119.9990 11.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 120.0190 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 120.2780 12.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.5290 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9410 120.7510 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0000 119.6440 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 119.9050 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 121.2200 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 121.6870 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1430 122.9940 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1730 123.9040 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.4210 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 122.3000 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 122.0260 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.2330 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.3250 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.8190 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 119.5510 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.7450 13.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 119.5300 7.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3230 119.9450 6.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 7 2 1 0 14 9 1 0 24 15 2 0 31 2 1 0 8 5 1 0 29 12 1 0 23 18 1 0 M END > (301) 52_2H42_II260802140919497926388a > (301) CC12CCC3CC1C3(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CO2 > (301) -14.4 > (301) 417.47 > (301) 2.77 > (301) 103.8 > (301) 0.665 > (301) 0 > (301) 13 > (301) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497929809a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.5800 119.0330 6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3510 120.0170 7.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4350 120.5830 8.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.3790 9.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.1830 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 119.9890 11.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.0060 12.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.2120 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 120.3940 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 120.6220 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 119.5110 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 119.7690 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 121.0860 10.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 121.5490 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 122.8590 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8980 123.7680 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 123.2890 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 122.1680 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.8970 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2000 13.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.3010 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.8690 14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.6560 16.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.7940 13.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 121.2140 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4850 121.4180 6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8550 122.4800 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2530 120.1290 6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9420 121.9680 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (302) 52_2H42_II260802140919497929809a > (302) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)CC(C)(C)C > (302) -14.4 > (302) 393.49 > (302) 3.92 > (302) 94.5 > (302) 0.7 > (302) 0 > (302) 14 > (302) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934270b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.6400 120.2630 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3740 120.6780 6.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7210 121.1520 8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 121.7010 5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2550 122.0850 6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 123.2690 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 122.9870 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 121.6450 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.7400 8.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0410 120.5020 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.2490 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 120.0010 11.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.0060 12.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2460 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.4870 11.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.6990 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 119.5890 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.8320 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.1350 10.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 121.5800 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.8860 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9560 123.7790 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 123.3230 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 122.2170 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2700 121.9630 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.2000 13.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.2840 14.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 119.7950 14.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2520 119.5270 16.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.7370 13.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 121.0940 7.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (303) 52_2H42_II260802140919497934270b > (303) CC(C)Cc1ccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (303) -14.4 > (303) 417.47 > (303) 3.69 > (303) 107.7 > (303) 0.513 > (303) 0 > (303) 13 > (303) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939316a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.0560 123.6890 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1720 122.8020 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4860 123.1970 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5750 122.5120 6.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3730 121.3970 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 120.9160 5.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 121.6020 6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6020 121.0430 6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1260 119.9210 7.0390 N 0 0 2 0 0 0 0 0 0 0 0 0 30.5520 118.7520 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2240 120.4030 8.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.2710 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.0660 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.9160 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.9790 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.1960 11.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.3490 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5610 120.5920 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5990 119.5190 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 119.8150 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 121.1340 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6260 121.6410 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.9420 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 123.8820 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.3170 10.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 122.1750 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1270 121.8600 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.2190 13.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.3820 14.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 119.9240 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.7280 15.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.7980 13.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 9 1 M END > (304) 52_2H42_II260802140919497939316a > (304) Cc1cnccc1C[NH+](C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (304) -14.4 > (304) 430.49 > (304) 1.23 > (304) 111.9 > (304) 0.439 > (304) 1 > (304) 13 > (304) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940199a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.5310 121.4700 6.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5280 121.7680 7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3030 123.2650 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.9950 8.3420 N 0 0 1 0 0 0 0 0 0 0 0 0 29.7240 119.8280 7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 120.2020 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1600 119.4140 7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 119.9890 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 121.4620 6.2420 S 0 0 0 0 0 0 0 0 0 0 0 0 28.0150 121.3270 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9470 120.6890 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 120.4640 9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 120.1670 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.0990 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.3230 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 120.6150 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.8450 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6710 119.7470 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 120.0100 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 121.3170 10.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.7930 10.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 123.0950 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8910 124.0120 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 123.5000 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.3770 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 122.0970 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.2340 13.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.1410 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.7400 14.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.4370 15.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 119.7830 13.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 4 1 M END > (305) 52_2H42_II260802140919497940199a > (305) CC(C)[NH+](Cc1ccsc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (305) -14.4 > (305) 435.53 > (305) 2.5 > (305) 99.0 > (305) 0.447 > (305) 1 > (305) 12 > (305) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497940385a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.8220 120.0910 6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9440 121.1840 6.0960 N 0 0 2 0 0 0 0 0 0 0 0 0 34.9420 122.4680 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4680 122.7970 7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 122.1270 5.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3030 121.7350 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3360 120.2500 6.5330 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3880 119.7710 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.8480 8.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.5090 10.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 120.3150 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 120.0720 11.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 120.0380 12.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.2320 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.4560 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 120.5680 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.4150 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.5970 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8090 120.8830 10.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 121.3260 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 122.6400 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8190 123.5290 9.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 123.0970 10.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 121.9930 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 121.7810 11.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8010 120.1640 13.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.2590 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.8070 15.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.5390 16.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.7800 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.8770 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5200 120.8210 5.7600 C 0 0 2 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 32 31 1 1 32 2 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 2 2 1 7 1 M END > (306) 52_2H42_II260802140919497940385a > (306) C[NH+]1CCC2C[NH+](CCc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CC21 > (306) -14.4 > (306) 435.53 > (306) -1.35 > (306) 103.4 > (306) 0.406 > (306) 2 > (306) 14 > (306) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945870a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.4810 120.8730 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.0050 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5790 119.5700 7.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.6690 8.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0670 120.4330 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1510 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 119.9140 11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 119.9560 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.2320 12.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.4720 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.7570 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.6910 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 120.0070 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 121.3420 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 121.8620 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 123.1660 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1580 124.1180 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 123.5390 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 122.3870 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 122.0520 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2230 13.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.3050 14.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.7880 14.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.5290 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.6930 13.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6010 121.0070 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 120.0890 6.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1390 120.7650 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 122.1190 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 122.2670 7.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5220 123.5410 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M END > (307) 52_2H42_II260802140919497945870a > (307) CCCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1nccn1C > (307) -14.4 > (307) 417.47 > (307) 2.97 > (307) 112.4 > (307) 0.516 > (307) 0 > (307) 13 > (307) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948006a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1720 124.1130 10.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 123.1640 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 123.5370 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9760 122.3850 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 122.0610 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.7670 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.5010 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.4480 9.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.6440 8.3910 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9700 119.3610 7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 119.7630 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 120.5810 6.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4720 121.1880 7.3930 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5920 122.6930 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 123.1620 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2090 122.8430 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0950 123.6990 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4510 124.4880 6.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1230 124.1350 6.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.2030 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 120.0200 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.0660 12.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.3020 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.4060 13.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 119.9380 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.8760 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.7570 15.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.9010 13.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.6920 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 120.0030 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 121.3400 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 121.8580 10.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (308) 52_2H42_II260802140919497948006a > (308) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccno4)ccc4c3OCC(=O)N4)ccn2n1 > (308) -14.4 > (308) 432.46 > (308) 1.22 > (308) 125.0 > (308) 0.443 > (308) 1 > (308) 14 > (308) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949813a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0990 123.8060 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1570 123.7830 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2070 125.1340 5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 123.4580 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 122.2810 7.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0750 122.0590 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.6260 8.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2530 120.4080 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 120.1860 10.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0770 120.0050 11.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 120.0360 12.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.2590 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.4610 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9000 120.7090 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9540 119.6150 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 119.8930 10.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 121.2140 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 121.6960 10.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1440 123.0040 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 123.9280 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.4110 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0830 122.2810 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 121.9880 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.3490 13.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 119.8540 14.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.8210 14.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.6980 15.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.8690 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3290 119.5980 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.2200 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 121.1110 6.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (309) 52_2H42_II260802140919497949813a > (309) CC(C)CC1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (309) -14.4 > (309) 421.5 > (309) 3.62 > (309) 103.8 > (309) 0.667 > (309) 0 > (309) 13 > (309) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950192a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8440 124.2870 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8190 123.1660 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 122.0680 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 123.7010 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5120 122.7860 8.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 121.7520 7.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 121.8370 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 120.8010 5.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 119.6180 5.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 119.4240 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8970 120.5040 7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 120.2980 9.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 120.0560 9.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 119.8570 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.9080 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9370 120.1500 11.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.3350 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9960 120.5750 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 119.5110 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 119.7820 9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3030 121.0670 9.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 121.5330 9.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1840 122.8100 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2030 123.7060 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 123.2050 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 122.1080 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5280 121.8250 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 120.1700 12.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.2450 14.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 119.7870 14.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.5700 15.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.6910 13.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (310) 52_2H42_II260802140919497950192a > (310) CC(C)COc1cnccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (310) -14.4 > (310) 430.47 > (310) 3.41 > (310) 116.7 > (310) 0.498 > (310) 0 > (310) 13 > (310) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950417a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8840 123.6730 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8690 122.7810 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 123.2350 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.1250 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2370 121.8820 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6120 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 120.4180 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.3210 9.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.3980 8.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1800 121.7950 7.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 122.8310 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 122.7700 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6060 123.4770 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7090 123.4370 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6550 122.6900 5.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4970 121.9850 5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 122.0260 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 119.1690 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3360 119.5130 7.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.1390 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9300 120.0650 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 120.1600 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.3350 12.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.4870 13.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.0800 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1180 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.1010 15.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 120.1070 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 119.4820 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.7140 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 121.0240 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7130 121.4630 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 12 1 0 M END > (311) 52_2H42_II260802140919497950417a > (311) Nc1nc2cc(-c3c(C4(CCc5ccccc5)CO4)ccc4c3OCC(=O)N4)ccn2n1 > (311) -14.4 > (311) 427.46 > (311) 3.17 > (311) 107.1 > (311) 0.474 > (311) 0 > (311) 14 > (311) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950571b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2230 123.8230 10.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 122.8840 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.2690 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 122.1260 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4150 121.8160 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 120.5370 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.2750 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1790 120.1490 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.2880 8.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.1970 7.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 121.5560 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 121.6100 5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8550 122.5620 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4720 124.0550 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7230 124.9250 5.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5860 124.6310 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4920 123.1740 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2200 122.2410 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6990 121.9410 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 119.8620 10.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 119.7090 11.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 119.8440 12.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.1250 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.2070 13.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.3800 14.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.8510 14.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.6560 16.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.6630 13.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8910 119.4540 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5970 119.7470 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.0740 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 121.5770 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 18 13 1 0 M CHG 1 10 1 M END > (312) 52_2H42_II260802140919497950571b > (312) Nc1nc2cc(-c3c(C[NH2+]C4CC5(CCCCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (312) -14.4 > (312) 433.54 > (312) 2.49 > (312) 111.1 > (312) 0.585 > (312) 1 > (312) 13 > (312) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497956040a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.3930 123.0050 4.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 122.2310 5.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 120.8530 4.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2950 120.1390 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 120.7980 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 122.1790 6.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5410 122.8890 6.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 122.8930 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 122.0940 7.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.6220 8.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2050 120.3710 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 120.1390 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 119.9250 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 119.9500 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.1760 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.3780 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8530 120.5920 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 119.4820 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 119.7360 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 121.0470 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 121.5010 10.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 122.8110 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0710 123.7140 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 123.2420 10.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 122.1280 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3910 121.8640 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.1640 13.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.2260 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 119.7850 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.5580 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.7180 13.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5890 120.0030 7.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 7 2 1 0 16 11 1 0 26 17 2 0 32 5 1 0 31 14 1 0 25 20 1 0 M END > (313) 52_2H42_II260802140919497956040a > (313) Cc1ccc2c(c1)CCC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)O2 > (313) -14.4 > (313) 427.46 > (313) 3.68 > (313) 103.8 > (313) 0.506 > (313) 0 > (313) 12 > (313) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960083a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.8380 123.6340 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 122.7660 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 123.2290 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 122.1430 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 121.9170 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.6680 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.4880 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 120.5360 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.7880 8.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9430 119.4720 7.8660 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2260 119.0060 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3920 120.3010 6.3930 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0550 120.5220 5.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9910 122.0380 5.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6250 122.5100 6.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 121.4060 7.4560 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0640 119.7840 6.6260 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7340 120.4720 6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9750 119.6740 7.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.3200 10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 120.0790 11.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 120.0510 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 120.2510 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.1680 13.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.2870 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.8270 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5660 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.7880 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 119.5470 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7660 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.0510 10.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.4710 10.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 12 11 1 1 12 13 1 0 13 14 1 1 14 15 1 0 16 15 1 6 13 17 1 0 17 18 1 1 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 9 1 0 28 22 1 0 17 10 1 0 16 12 1 0 M END > (314) 52_2H42_II260802140919497960083a > (314) Nc1nc2cc(-c3c(C4C5CC6C(COC64)C5CO)ccc4c3OCC(=O)N4)ccn2n1 > (314) -14.4 > (314) 433.47 > (314) 1.67 > (314) 124.0 > (314) 0.574 > (314) 0 > (314) 15 > (314) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497963651a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0970 124.0550 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0220 123.1070 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 123.4830 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.3370 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3330 122.0100 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.7160 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.4310 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0060 120.3950 9.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.6760 8.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7810 119.4210 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 119.6390 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 120.9970 6.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5690 121.3480 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6090 122.8800 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 123.6080 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2280 122.8190 5.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 121.6400 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 121.0170 5.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 120.1180 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.8680 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 119.9030 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.1840 12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.1720 13.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.2670 14.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7280 14.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.4560 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.6290 13.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.6470 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 119.9580 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.2910 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.8030 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (315) 52_2H42_II260802140919497963651a > (315) Nc1nc2cc(-c3c(C(CCO)C4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (315) -14.4 > (315) 423.47 > (315) 2.2 > (315) 124.0 > (315) 0.575 > (315) 0 > (315) 14 > (315) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964874a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1640 123.7680 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.8630 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 123.2860 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1020 122.1690 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 121.8990 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9400 120.6220 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.3850 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2980 120.3270 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 120.4340 8.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0420 119.3310 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6620 119.8580 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4150 121.3380 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 121.7080 7.6230 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1960 122.8930 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 122.6190 6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 122.1240 5.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1790 122.0410 5.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7550 122.4590 6.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7550 122.8300 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 120.1100 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1360 119.9730 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.0330 12.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.2340 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.3540 13.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 119.8830 14.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.8930 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.8270 15.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.9190 13.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9890 119.5120 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 119.7730 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 121.0900 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 121.5530 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 2 0 28 22 1 0 M CHG 1 13 1 M END > (316) 52_2H42_II260802140919497964874a > (316) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccoc4)ccc4c3OCC(=O)N4)ccn2n1 > (316) -14.4 > (316) 431.48 > (316) 1.82 > (316) 112.1 > (316) 0.455 > (316) 1 > (316) 13 > (316) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497966853a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.4780 125.6770 5.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 124.4110 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2780 123.8230 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9990 122.6730 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 122.0850 7.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 122.6590 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 122.0210 7.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9230 121.0960 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3070 120.5270 7.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2770 120.0180 8.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 119.9970 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 119.7500 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 119.7460 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.9900 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.2460 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.2570 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 120.5500 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5870 119.4870 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 119.8110 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 121.1500 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 121.6770 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 122.9800 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9910 123.9400 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 123.3470 10.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.1900 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.8500 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.5500 13.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.2130 14.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.1660 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.2060 15.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 120.0050 13.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 123.8250 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 2 0 32 2 1 0 9 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (317) 52_2H42_II260802140919497966853a > (317) Cc1ccnc(C2CC2Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (317) -14.4 > (317) 426.48 > (317) 3.36 > (317) 107.4 > (317) 0.518 > (317) 0 > (317) 14 > (317) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497971070a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.5090 120.5670 5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1180 122.0300 5.4270 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3250 122.9020 5.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3430 122.8600 7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 122.8770 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 122.1920 6.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 121.8850 6.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 121.7660 5.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 121.6730 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.2300 8.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8310 120.1420 9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 119.9160 9.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 119.8210 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 119.9630 12.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.1990 12.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.2910 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 120.5350 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 119.4400 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 119.7210 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8690 121.0490 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 121.5370 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 122.8480 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8680 123.7760 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.2540 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 122.1170 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1480 121.8210 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2930 13.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.5060 14.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 120.0410 14.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.9050 15.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.8420 13.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (318) 52_2H42_II260802140919497971070a > (318) CC1CCCN1C(=O)CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (318) -14.4 > (318) 420.47 > (318) 2.25 > (318) 114.8 > (318) 0.669 > (318) 0 > (318) 13 > (318) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971729a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.2920 119.2670 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9830 119.8600 4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 121.2730 4.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 121.2670 6.0050 N 0 0 1 0 0 0 0 0 0 0 0 0 32.9440 122.3660 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5960 122.7390 7.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5300 121.8010 8.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7240 120.3810 8.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1600 120.2630 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 120.0340 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 119.9530 11.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.0960 12.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.3140 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.3990 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8260 120.6010 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9060 119.4760 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 119.7120 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 121.0240 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 121.4850 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 122.7990 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 123.7040 9.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.2310 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.1140 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3330 121.8580 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.5120 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.1880 14.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.1290 15.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1060 16.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 120.0430 13.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 122.1560 6.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3090 121.3610 5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 6 31 4 1 0 30 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (319) 52_2H42_II260802140919497971729a > (319) CCC[NH+]1CC2C(Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2C1 > (319) -14.4 > (319) 419.51 > (319) 1.02 > (319) 99.0 > (319) 0.574 > (319) 1 > (319) 15 > (319) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497983322a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.8030 119.1850 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.2960 7.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8880 120.1750 9.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.9480 9.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8460 119.7930 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.8740 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.1020 11.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.2450 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 120.4930 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 119.3850 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.6500 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 120.9720 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6330 121.4390 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 122.7510 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8600 123.6670 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.1750 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 122.0510 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 121.7710 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.1590 12.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2400 14.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.8200 14.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6480 15.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7020 13.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9000 121.9470 7.3890 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 122.8570 8.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 122.2580 6.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 121.7980 6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 122.7690 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 123.1590 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2050 122.0690 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1210 121.7740 4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 122.0240 5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (320) 52_2H42_II260802140919497983322a > (320) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)S(=O)(=O)C1CCCCC1 > (320) -14.4 > (320) 455.54 > (320) 3.12 > (320) 128.7 > (320) 0.618 > (320) 0 > (320) 13 > (320) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985534a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5000 121.9170 4.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1420 121.7900 4.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1640 120.8280 4.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 121.2730 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.5020 5.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5390 121.3300 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 119.8530 7.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.4940 8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.3190 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.0230 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 119.8650 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0100 12.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.3030 11.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0160 120.4550 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5520 120.7140 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 119.6240 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.9090 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8400 121.2320 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 121.7320 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 123.0410 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8650 123.9770 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 123.4320 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.2900 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 121.9910 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.4000 13.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.5620 14.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0240 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.8280 15.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.8270 13.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 122.5020 5.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 123.5180 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7210 122.8050 5.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 2 0 30 31 1 0 30 32 1 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (321) 52_2H42_II260802140919497985534a > (321) Cc1cc(C(C)[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)o1 > (321) -14.4 > (321) 433.49 > (321) 2.34 > (321) 124.3 > (321) 0.444 > (321) 1 > (321) 15 > (321) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994611a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0750 123.7610 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 122.8360 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 123.2470 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.1130 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 121.8200 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.5340 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 120.2920 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0830 120.1590 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.2590 8.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3660 121.3700 7.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 122.7580 8.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 123.4750 7.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 122.5520 6.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6450 122.9600 5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5810 124.0580 5.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5220 124.7020 4.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5970 124.7620 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8680 123.5800 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 121.2760 6.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.9160 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 119.8060 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 119.9430 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.1820 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.2590 13.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.5050 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0110 14.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.8600 16.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.8070 13.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8040 119.4360 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 119.7150 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 121.0420 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.5260 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 18 15 1 0 M END > (322) 52_2H42_II260802140919497994611a > (322) Nc1nc2cc(-c3c(Cc4cnn(CC5CCC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (322) -14.4 > (322) 429.48 > (322) 2.9 > (322) 112.4 > (322) 0.504 > (322) 0 > (322) 14 > (322) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021428031315132899a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.0960 122.2470 15.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 121.1410 16.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.2930 14.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9450 120.9810 13.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 120.5870 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.9490 11.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.6230 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6290 120.9730 8.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 121.4800 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1370 121.6490 6.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0370 121.2680 7.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 120.8220 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 120.3230 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 119.9790 8.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6230 121.0490 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 121.2410 6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 119.9630 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 119.6100 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 118.9390 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7500 117.7730 11.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0090 117.3480 11.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6390 116.0520 12.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3540 114.7290 11.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7400 115.0450 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6450 118.1350 10.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7590 119.1590 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1420 120.2750 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 119.9250 12.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.6410 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8900 14.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.7030 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 1 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 2 0 16 11 1 0 24 22 1 0 M CHG 1 14 1 M END > (323) 52_2H42_II2608021428031315132899a > (323) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3oc(C4CC4)nc3C)c2NC1=O > (323) -14.4 > (323) 420.49 > (323) 2.58 > (323) 98.8 > (323) 0.676 > (323) 1 > (323) 15 > (323) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:A783;A:F786;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131517980a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.1190 122.2510 15.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6940 120.7990 15.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.1140 14.5720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8980 120.8350 13.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.4840 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.7820 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.5340 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.9520 8.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 121.5520 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6120 121.7490 6.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 121.2740 7.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 120.7530 8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5280 120.1440 9.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 119.7960 8.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 120.9000 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2610 121.2290 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.9540 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.6670 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 119.1010 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5640 119.4290 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1370 119.6740 8.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8930 119.8820 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9890 120.1840 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9070 121.6350 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 122.6220 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5620 123.7970 5.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0120 125.1720 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7280 123.5420 5.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9410 122.1790 5.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 119.9540 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 119.7910 13.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 120.0020 14.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 120.0070 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 24 1 0 16 11 1 0 M CHG 1 14 1 M END > (324) 52_2H42_II260802142803131517980a > (324) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCCc3cc(C)no3)c2NC1=O > (324) -14.4 > (324) 446.53 > (324) 2.21 > (324) 98.8 > (324) 0.586 > (324) 1 > (324) 13 > (324) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131548213a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7990 122.4500 16.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.9430 16.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.1590 15.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9080 120.8470 13.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.4540 12.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.7860 11.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.4680 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.9030 9.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 121.5090 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5560 121.7160 6.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4230 121.2400 7.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.7080 8.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4500 120.0960 9.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 119.7880 8.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 120.9090 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1990 121.2150 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 119.7940 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.5330 11.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8210 118.9100 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5070 119.2720 10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0210 119.5480 9.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6880 119.8420 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8040 120.5370 6.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1470 119.8550 5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 120.8450 5.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 122.1980 5.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7760 123.1980 5.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 121.9120 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1430 122.7590 7.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.8420 12.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.5950 13.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 119.8250 15.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6790 16.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 1 26 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (325) 52_2H42_II260802142803131548213a > (325) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCN3CCC(O)C3=O)c2NC1=O > (325) -14.4 > (325) 450.52 > (325) -0.12 > (325) 113.3 > (325) 0.562 > (325) 1 > (325) 16 > (325) A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823302426a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4700 119.3950 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1290 119.3750 8.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6580 120.6710 8.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5760 121.6740 7.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1630 122.8820 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1680 123.9440 7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 123.1120 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 122.1320 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2780 120.8930 8.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 119.8630 8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4950 120.0980 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 119.8580 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5910 120.0700 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.5260 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5730 120.7860 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.5640 9.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3640 120.8230 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7030 121.4350 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 121.5140 6.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 120.9510 7.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0160 120.5350 8.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 119.9020 9.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6420 120.1840 9.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4390 119.9760 7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 120.9200 6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6380 120.8070 13.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.1690 14.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6780 120.9150 15.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2650 122.3510 15.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7480 120.0570 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.0230 15.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.8820 13.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 1 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 16 11 1 0 21 17 2 0 32 13 1 0 25 20 1 0 M CHG 1 23 1 M END > (326) 52_2H42_II260802143321823302426a > (326) CCc1cc(C)ccc1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (326) -14.4 > (326) 431.56 > (326) 3.2 > (326) 72.8 > (326) 0.652 > (326) 1 > (326) 14 > (326) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823307357a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1720 122.3850 15.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6410 120.9910 15.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.1860 14.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7790 120.7940 13.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.4510 12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.7060 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.4460 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.7610 8.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 121.5140 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5280 121.6710 6.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4870 120.9900 7.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.3740 8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.5520 8.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 120.0020 8.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 120.1060 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1850 121.1030 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9170 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 119.6180 8.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1460 120.3890 8.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5410 120.7800 7.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0910 119.9440 6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3070 120.5640 5.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0330 121.8910 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1780 123.0130 4.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7520 124.2590 5.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1910 124.3840 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0500 123.2800 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4890 122.0430 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.6650 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.9340 12.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.7240 13.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 119.9350 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.8450 15.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (327) 52_2H42_II260802143321823307357a > (327) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3cnc4ccccc43)cc2NC1=O > (327) -14.4 > (327) 443.53 > (327) 2.33 > (327) 90.6 > (327) 0.495 > (327) 1 > (327) 13 > (327) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823312477a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.4060 122.3610 15.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.9360 15.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.1800 14.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0250 120.9090 13.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.5220 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 120.8240 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.5250 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.8760 8.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 121.6300 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4750 121.7210 6.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 121.0040 7.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.4790 8.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.6620 8.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 119.8590 8.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.8030 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2120 120.9140 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 119.9130 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.5630 8.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 120.2130 8.4560 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0240 121.6790 8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4760 121.8180 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0470 120.8140 5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 120.9860 4.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 120.0640 3.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0110 118.9580 3.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2540 118.7720 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7650 119.6860 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0770 119.4730 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.6210 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 119.9270 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.6910 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.9350 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.8740 15.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (328) 52_2H42_II260802143321823312477a > (328) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CCc4ccccc4C3)cc2NC1=O > (328) -14.4 > (328) 443.57 > (328) 3.08 > (328) 72.8 > (328) 0.651 > (328) 1 > (328) 12 > (328) A:N661;A:N662;A:S663;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233136816a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0390 122.0850 15.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6030 120.6950 15.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.0590 14.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7990 120.8080 13.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.5710 12.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.8820 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.7490 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 121.0700 8.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 121.7460 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3550 121.8570 6.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 121.1360 7.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.6520 8.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 119.8100 9.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2310 119.8790 8.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 119.7960 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1330 120.9640 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.2800 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.0970 8.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0700 120.8420 8.7740 N 0 0 2 0 0 0 0 0 0 0 0 0 34.2320 121.5920 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6930 122.8310 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 123.3960 5.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8400 122.7200 5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3950 121.4800 5.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0980 120.9380 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6320 119.6860 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3440 119.9570 8.7580 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2200 118.7080 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.9570 11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.1100 12.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.8530 13.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 119.9510 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.8760 15.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 1 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 25 20 1 0 M CHG 2 14 1 19 1 M END > (329) 52_2H42_II2608021433218233136816a > (329) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C[NH+]3c4ccccc4CC3C)cc2NC1=O > (329) -14.4 > (329) 445.57 > (329) 1.4 > (329) 77.2 > (329) 0.568 > (329) 2 > (329) 14 > (329) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823313705a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.0930 123.8350 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4320 123.5190 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5890 122.0570 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4890 121.4100 8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5850 120.0720 8.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.3110 9.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 119.7330 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.4530 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.8490 12.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.5130 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.7830 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.3840 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.6270 8.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 121.2230 7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2620 121.3080 6.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 120.8450 7.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 120.3260 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4020 119.6970 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 120.0600 9.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8610 120.0760 7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 121.0070 6.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.9820 13.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.3220 14.8860 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8870 121.1890 16.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5020 122.6040 15.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9500 15.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.8520 16.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.6260 13.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8190 119.4460 8.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8930 120.0810 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7800 121.3380 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6540 121.7130 6.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 1 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 5 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 3 1 0 12 7 1 0 17 13 2 0 28 9 1 0 21 16 1 0 M CHG 2 19 1 32 -1 M END > (330) 52_2H42_II260802143321823313705a > (330) CCc1cc(Oc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)ccc1[O-] > (330) -14.4 > (330) 434.5 > (330) 2.16 > (330) 105.1 > (330) 0.64 > (330) 0 > (330) 15 > (330) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823330472a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4020 124.2500 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3480 123.9730 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6350 122.7060 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9310 122.3730 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1840 121.1880 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1840 120.2590 8.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4810 119.1840 9.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8670 120.6110 7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.7300 8.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0740 9.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 119.7820 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 120.0030 12.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.5160 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.8170 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.5890 9.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.9700 8.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 121.5550 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3150 121.8280 6.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 121.3190 6.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4390 120.9160 8.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 120.4800 9.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 119.6810 8.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 120.1280 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9460 121.3030 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.8050 13.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.1720 14.3480 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7840 120.9520 15.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 122.4640 15.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 119.9070 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.7590 15.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.7430 13.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6070 121.8250 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 3 1 0 15 10 1 0 20 16 2 0 31 12 1 0 24 19 1 0 M CHG 2 7 -1 22 1 M END > (331) 52_2H42_II260802143321823330472a > (331) CCc1ccc([O-])c(Cc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c1 > (331) -14.4 > (331) 432.52 > (331) 1.96 > (331) 95.8 > (331) 0.644 > (331) 0 > (331) 12 > (331) A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823333662a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.1620 122.3040 15.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 120.9430 15.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.1700 14.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8850 120.8420 13.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.5180 12.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.8060 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.5490 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.9170 8.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 121.7800 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 121.8960 6.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 121.1180 7.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.5740 8.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.7680 9.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 119.8820 8.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.8040 6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2610 120.9640 6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.0170 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.6230 8.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9080 120.5900 8.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3200 120.2100 8.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2620 121.0760 7.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8890 122.3210 7.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6650 123.3410 6.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7710 124.2800 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4610 123.9580 6.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 122.7070 7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 121.7670 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.7420 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.9920 12.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 119.7630 13.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 119.9680 14.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8930 15.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 2 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (332) 52_2H42_II260802143321823333662a > (332) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccn4ncnc4c3)cc2NC1=O > (332) -14.4 > (332) 430.49 > (332) 1.37 > (332) 102.9 > (332) 0.509 > (332) 1 > (332) 14 > (332) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823348704a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 35.4920 126.4980 3.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2340 125.3370 4.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 124.3940 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7680 123.2680 5.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 121.9800 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8310 120.8790 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2680 121.0570 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0640 119.8750 8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.7230 8.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 120.0120 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.6850 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.9490 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.5260 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.8450 11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.5700 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 120.8860 8.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 121.6920 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4690 121.7530 6.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 120.9940 7.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.4620 8.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 119.6060 9.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.8320 8.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 119.7840 6.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2340 120.8900 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.8630 13.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.1420 14.6890 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7550 120.9050 15.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 122.4160 15.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 119.8870 14.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7730 15.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 119.6800 13.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9580 122.3560 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2030 123.4550 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 33 2 0 33 4 1 0 15 10 1 0 20 16 2 0 31 12 1 0 24 19 1 0 M CHG 1 22 1 M END > (333) 52_2H42_II260802143321823348704a > (333) CC#Cc1ccc(CNc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)cc1 > (333) -14.4 > (333) 442.54 > (333) 2.72 > (333) 84.8 > (333) 0.531 > (333) 1 > (333) 13 > (333) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497900978a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.6730 123.0860 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 122.0180 7.4340 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0720 122.1530 6.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 123.3690 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 123.5290 6.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4630 122.4780 5.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 121.2630 5.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 121.0980 5.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.5630 7.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1380 120.0280 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.0500 6.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.3770 9.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.1610 9.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 119.9710 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 120.0000 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.2160 11.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.4100 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6340 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.5230 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.7870 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.1080 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.5730 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 122.8880 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9350 123.8010 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 123.3100 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.1850 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.9100 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.1810 12.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.3780 14.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.8880 14.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.6570 15.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.7810 13.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 1 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 11 1 M END > (334) 52_2H42_II260802140919497900978a > (334) CC(c1ccccc1)C(C[NH3+])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (334) -14.3 > (334) 429.5 > (334) 2.44 > (334) 122.2 > (334) 0.45 > (334) 1 > (334) 13 > (334) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903528b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 27.3140 119.8650 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 120.7020 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1950 121.7200 6.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 121.6360 8.0850 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4720 122.3750 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 121.7800 6.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 121.2950 5.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5610 120.7080 4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.2270 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 120.1220 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 119.8880 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.7870 11.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9330 12.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.1740 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 120.2690 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6600 120.5000 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.3870 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 119.6450 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 120.9620 10.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7120 121.4240 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 122.7350 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9570 123.6410 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 123.1610 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8320 122.0430 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.7770 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.2710 13.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4970 14.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.0110 14.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.8630 16.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8060 13.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 3 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (335) 52_2H42_II260802140919497903528b > (335) C#CC[NH+](CC#CC)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (335) -14.3 > (335) 401.45 > (335) 0.35 > (335) 99.0 > (335) 0.536 > (335) 1 > (335) 15 > (335) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907270a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.6190 121.9050 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 121.1630 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 121.8020 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 119.5690 6.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1480 119.6510 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 120.9490 7.6980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3160 120.6300 8.7090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8990 120.3820 10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.0620 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.8440 11.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 119.9520 12.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.2710 12.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.4870 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.8000 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 119.8110 11.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 120.1420 11.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 121.4200 11.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 121.9410 10.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 123.1650 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0870 124.0870 10.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 123.4940 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 122.3900 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 122.0440 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.3290 13.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.4430 14.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 119.8720 15.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.6280 16.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.7090 13.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4790 119.4830 8.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 118.9730 6.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9600 117.8750 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9610 118.0810 4.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 6 5 1 6 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 6 2 1 0 13 8 1 0 23 14 2 0 30 4 1 0 28 11 1 0 22 17 1 0 M END > (336) 52_2H42_II260802140919497907270a > (336) CC1(C)C2CC1C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C=C2CO > (336) -14.3 > (336) 431.5 > (336) 2.99 > (336) 114.8 > (336) 0.549 > (336) 0 > (336) 16 > (336) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907874a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0060 123.8260 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 122.9070 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 123.3150 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.1980 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3030 121.9120 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7260 120.6260 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3700 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0020 120.2440 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.3910 8.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1830 121.7720 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 122.4050 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6390 121.4560 5.5960 N 0 0 1 0 0 0 0 0 0 0 0 0 33.1380 121.5920 5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 122.2870 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8890 123.7280 6.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 121.5020 7.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5330 121.8040 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 120.0010 5.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5500 119.6470 7.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 120.0030 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 119.8840 11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.0010 12.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 120.2400 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.4270 13.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 119.9730 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.9520 14.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.9170 15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.9130 13.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.5300 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.8030 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 121.1230 10.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 121.6050 10.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 14 1 0 M CHG 2 12 1 15 1 M END > (337) 52_2H42_II260802140919497907874a > (337) Nc1nc2cc(-c3c(C4CC[NH+](CC5([NH3+])CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (337) -14.3 > (337) 435.53 > (337) -0.15 > (337) 126.6 > (337) 0.453 > (337) 2 > (337) 16 > (337) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497908873a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.8350 120.3660 6.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 120.4210 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 120.9070 7.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3560 121.8440 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 121.8680 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.4110 8.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7410 119.6510 7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 120.4200 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4900 121.1000 6.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.3020 4.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0890 120.2560 9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 120.1210 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 119.9720 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.9940 12.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 120.1780 11.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.3280 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 120.6150 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 119.5680 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4710 119.8920 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 121.2190 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.7430 10.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 123.0380 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1600 123.9920 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 123.4000 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 122.2490 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 121.9060 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.1670 13.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.4360 14.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.9650 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.7860 15.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.8250 13.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 119.8080 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 -1 M END > (338) 52_2H42_II260802140919497908873a > (338) CCC1CCC(CC(=O)[O-])(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (338) -14.3 > (338) 434.48 > (338) 1.9 > (338) 134.7 > (338) 0.626 > (338) -1 > (338) 15 > (338) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909642a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8520 123.6890 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 122.8050 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.2550 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8160 122.1550 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 121.9190 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.6790 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.5030 11.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.4040 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.5150 8.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1240 119.4620 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 119.4860 6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4520 120.7900 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2710 120.7700 7.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 119.6920 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 120.2190 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0990 119.2350 7.7940 F 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 121.9890 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 121.8810 8.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.1600 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 120.0480 11.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.1620 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.3820 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5380 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.1060 14.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 120.0930 14.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.0450 16.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 120.0720 13.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5540 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.7750 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 121.0650 10.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 121.5000 10.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (339) 52_2H42_II260802140919497909642a > (339) Nc1nc2cc(-c3c(N4CCC([NH2+]CCF)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (339) -14.3 > (339) 426.48 > (339) 0.81 > (339) 114.4 > (339) 0.556 > (339) 1 > (339) 15 > (339) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100180a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.1350 121.3120 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 121.4940 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 122.9600 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.5990 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 120.4260 9.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 120.1880 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 120.0510 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1420 12.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.3740 12.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.5240 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.7660 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7720 119.6680 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.9450 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 121.2710 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.7580 10.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 123.0690 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0500 123.9970 9.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 123.4730 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 122.3380 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 122.0470 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.5110 13.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.1400 14.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.0520 14.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.9670 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 120.0200 13.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 120.9580 6.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5010 121.9360 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7020 121.5050 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8590 122.4800 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6380 123.3020 6.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2780 122.5480 4.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8770 121.9730 5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 27 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (340) 52_2H42_II2608021409194979100180a > (340) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH2+]C1CCOCC1 > (340) -14.3 > (340) 437.52 > (340) 1.37 > (340) 120.4 > (340) 0.555 > (340) 1 > (340) 14 > (340) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100577a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.1500 124.2080 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 122.8560 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 122.3370 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5120 122.8870 7.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 121.7170 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 121.5440 6.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4130 120.2670 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 119.6530 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.6160 8.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 120.4300 9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 120.0360 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.8330 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0040 12.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.3610 11.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.5740 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.8010 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.6850 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.9340 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.2480 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 121.7040 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 123.0160 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8720 123.9210 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 123.4540 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.3350 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 122.0720 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.4320 13.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5560 120.5660 14.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9680 14.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7350 15.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7680 13.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (341) 52_2H42_II2608021409194979100577a > (341) CC(C)Cc1nccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (341) -14.3 > (341) 403.45 > (341) 2.69 > (341) 112.4 > (341) 0.542 > (341) 0 > (341) 13 > (341) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100591b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0790 123.7890 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 122.8680 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 123.2780 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 122.1490 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.8590 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8190 120.5810 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.3350 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1350 120.2680 9.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.4450 8.1460 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6120 120.0320 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6040 121.2230 6.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8060 121.2350 5.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0220 121.3860 5.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 121.2670 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 121.7520 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 121.8790 7.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4810 122.4090 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 120.0270 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 119.8520 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.9220 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.1630 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.1870 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.3540 14.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8600 14.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.6550 15.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.7230 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8620 119.4880 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.7630 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1150 121.0830 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8560 121.5660 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 1 0 11 14 1 0 14 15 1 0 16 15 1 6 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 9 1 0 26 20 1 0 17 11 1 0 M END > (342) 52_2H42_II2608021409194979100591b > (342) Nc1nc2cc(-c3c(C4CC5(CO)CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (342) -14.3 > (342) 405.46 > (342) 2.58 > (342) 114.8 > (342) 0.617 > (342) 0 > (342) 14 > (342) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100761a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.0720 120.1620 6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 119.9400 6.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 120.0620 7.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 119.5270 7.9080 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7510 118.8430 6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 119.8820 5.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2010 120.8370 5.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5730 122.1700 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 122.0500 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6250 120.5890 8.2600 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0730 120.3990 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.0530 9.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 119.8460 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 119.9690 12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.2780 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.4830 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7810 120.7340 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8090 119.6710 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 119.9540 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 121.2570 10.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 121.7330 10.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0080 123.0160 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0530 123.9230 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 123.4150 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 122.3030 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 122.0110 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.3270 13.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.4800 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.9140 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.6820 15.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 119.7400 13.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 120.3790 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 10 4 1 0 16 11 1 0 26 17 2 0 32 7 1 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (343) 52_2H42_II2608021409194979100761a > (343) COCC1C[NH2+]C2CCC1(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (343) -14.3 > (343) 435.51 > (343) 0.94 > (343) 120.4 > (343) 0.561 > (343) 1 > (343) 15 > (343) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102967a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.7930 123.5830 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 122.7030 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 123.1770 10.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 122.0770 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 121.8490 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.5880 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.4100 11.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 120.4680 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.7240 8.4630 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3070 121.7690 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 121.2690 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4650 119.7560 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 119.4900 7.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0760 119.2820 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0660 118.3750 5.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 120.0480 7.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.3280 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 120.1120 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.0590 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.2140 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.1420 13.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.2370 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.8510 14.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.6320 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.8330 13.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7430 119.4470 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.6620 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 120.9650 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 121.3870 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 2 0 14 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 25 19 1 0 M CHG 1 16 -1 M END > (344) 52_2H42_II2608021409194979102967a > (344) Nc1nc2cc(-c3c(C4CCCC4C(=O)[O-])ccc4c3OCC(=O)N4)ccn2n1 > (344) -14.3 > (344) 392.4 > (344) 0.94 > (344) 134.7 > (344) 0.677 > (344) -1 > (344) 14 > (344) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103491b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0380 123.9100 10.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9760 122.9890 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 123.3970 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 122.2700 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 121.9750 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.6950 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4430 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.3780 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.5890 8.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3650 120.0170 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4530 120.8890 6.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5760 122.1170 6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 123.1340 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 123.3160 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5530 122.0230 6.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 121.4170 5.7390 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0670 120.1540 5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 120.1710 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.9810 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0240 12.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.2560 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.2580 13.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.4170 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.9260 14.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.7060 15.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.8100 13.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 119.6090 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.8880 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 121.2070 10.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 121.6900 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 11 1 0 26 20 1 0 17 11 1 0 M END > (345) 52_2H42_II2608021409194979103491b > (345) Nc1nc2cc(-c3c(OCC45CCCCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (345) -14.3 > (345) 405.46 > (345) 3.27 > (345) 103.8 > (345) 0.69 > (345) 0 > (345) 14 > (345) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105369a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9370 123.6200 10.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 122.7200 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 123.1670 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8810 122.0530 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 121.8000 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.5270 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.3180 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.2510 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.4290 8.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 119.5770 7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.5370 5.7900 S 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 121.6160 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5310 120.9720 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4890 121.9080 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5930 123.2660 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2220 123.9050 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2630 122.9740 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.0160 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.8520 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 119.9260 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.1560 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.1720 13.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.3590 14.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 119.8760 14.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6800 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.7380 13.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.4030 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.6440 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 120.9570 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.4050 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (346) 52_2H42_II2608021409194979105369a > (346) Nc1nc2cc(-c3c(CCSC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (346) -14.3 > (346) 423.54 > (346) 3.92 > (346) 94.5 > (346) 0.646 > (346) 0 > (346) 14 > (346) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106736a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.7100 123.7260 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 122.7920 6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1420 123.3950 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2900 122.6270 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1470 121.2620 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9590 120.6460 6.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 121.3860 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5300 120.5420 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.0570 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.5480 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 121.0810 8.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1320 120.7370 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.4730 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 120.1650 11.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.1130 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.3470 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.6440 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7690 120.8270 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8700 119.7060 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 119.9330 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 121.2300 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 121.6650 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 122.9670 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9130 123.8490 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.4230 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 122.3240 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 122.0860 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 120.2380 13.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.2620 14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 119.7850 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 119.4750 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.7890 13.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (347) 52_2H42_II2608021409194979106736a > (347) Cc1cccnc1C(C)(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (347) -14.3 > (347) 428.5 > (347) 3.53 > (347) 107.4 > (347) 0.515 > (347) 0 > (347) 14 > (347) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107910a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9100 123.5650 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 122.6910 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 123.1620 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 122.0650 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 121.8490 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.5900 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.4380 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1440 120.4800 9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.7360 8.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3350 119.5100 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.0310 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5500 120.9220 5.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 121.3760 7.1840 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9920 122.8740 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3340 123.4440 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5480 124.2880 5.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8950 124.5970 5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6900 123.9890 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7270 122.9940 7.8890 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.2970 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 120.0790 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 120.0520 12.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.2320 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.1590 12.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.2520 14.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 119.8400 14.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.5990 15.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.8140 13.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8810 119.4430 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 119.6520 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 120.9520 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 121.3730 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (348) 52_2H42_II2608021409194979107910a > (348) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4nccs4)ccc4c3OCC(=O)N4)ccn2n1 > (348) -14.3 > (348) 448.53 > (348) 1.69 > (348) 111.9 > (348) 0.438 > (348) 1 > (348) 15 > (348) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113943a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.6790 123.2780 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 122.0840 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8950 121.9200 7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1570 120.5780 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0620 119.9270 6.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 120.8610 6.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7330 120.4900 6.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 119.6240 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.3990 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.2390 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9580 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 119.8020 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.9280 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.2030 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.3590 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5210 120.6140 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5470 119.5190 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 119.8040 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8170 121.1310 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 121.6210 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 122.9310 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.8620 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 123.3350 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 122.1990 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 121.9000 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7280 120.2740 13.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.4390 14.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 119.9230 14.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.7330 15.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.7460 13.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (349) 52_2H42_II2608021409194979113943a > (349) Cc1ccnn1CCCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (349) -14.3 > (349) 403.45 > (349) 2.45 > (349) 112.4 > (349) 0.529 > (349) 0 > (349) 12 > (349) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979114183a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0440 123.6960 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.7730 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 123.1830 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.0580 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 121.7670 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7880 120.4900 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.2430 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 120.0830 9.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.1410 7.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 121.4620 7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 121.5610 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 121.1230 4.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 122.0440 6.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 122.6920 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 123.7240 7.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 122.9460 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 121.4720 6.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.8830 9.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 119.8000 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 119.9450 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 120.1710 11.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.2780 12.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.5460 14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 120.0610 14.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.9410 15.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 119.8380 13.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 119.3990 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 119.6750 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 120.9930 10.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.4740 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 M CHG 1 13 -1 M END > (350) 52_2H42_II2608021409194979114183a > (350) Nc1nc2cc(-c3c(CC4(C(=O)[O-])CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (350) -14.3 > (350) 406.42 > (350) 1.16 > (350) 134.7 > (350) 0.664 > (350) -1 > (350) 14 > (350) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116177a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.5140 122.1590 5.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8660 123.5150 5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3710 124.4980 5.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 123.5720 6.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 122.2240 7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 121.9930 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.6620 8.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8420 119.4340 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 120.4390 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 120.2540 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9950 120.0340 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 120.0060 12.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.1900 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.4060 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.5850 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 119.4440 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.6640 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 120.9700 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 121.3960 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 122.7160 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9120 123.5980 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1700 123.1830 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8810 122.0800 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2800 121.8510 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.1130 13.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.2260 14.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7970 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.5540 15.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.7620 13.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (351) 52_2H42_II2608021409194979116177a > (351) CC(=O)CC=CC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (351) -14.3 > (351) 391.43 > (351) 2.95 > (351) 111.6 > (351) 0.647 > (351) 0 > (351) 14 > (351) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117972b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0890 123.8060 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0220 122.8750 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 123.2720 10.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 122.1330 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.8400 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.5720 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.3530 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 120.3230 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.5050 8.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4660 119.9770 7.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 121.0000 6.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 122.1280 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4140 122.0440 7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1340 122.6070 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6580 124.0150 6.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1440 124.0870 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 123.5280 7.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 121.2820 5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 120.4570 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.1450 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 119.9830 11.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 119.9960 12.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.1770 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.2510 13.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 119.7930 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.7960 15.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.7020 16.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.8540 13.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 119.4790 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.7550 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 121.0730 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 121.5670 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 11 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 17 12 1 0 M CHG 1 10 1 M END > (352) 52_2H42_II2608021409194979117972b > (352) Nc1nc2cc(-c3c(C[NH2+]C4(C5CCCCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (352) -14.3 > (352) 433.54 > (352) 2.49 > (352) 111.1 > (352) 0.572 > (352) 1 > (352) 16 > (352) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118527a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.7670 123.6510 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 122.7740 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 123.2440 10.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 122.1450 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0860 121.9290 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6040 120.6810 11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.5190 11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9020 120.5980 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.9680 8.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8370 120.1910 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2840 121.1890 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.8620 5.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 122.6590 6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 123.3060 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4250 123.3360 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 122.1920 5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 120.9390 6.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.4430 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 120.1570 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.0590 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.2440 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.1180 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.1770 14.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.7320 14.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.4260 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7550 13.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 119.5350 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.7370 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 121.0320 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 121.4550 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 M CHG 1 12 1 M END > (353) 52_2H42_II2608021409194979118527a > (353) Nc1nc2cc(-c3c(NCC4([NH3+])CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (353) -14.3 > (353) 408.49 > (353) 1.67 > (353) 134.2 > (353) 0.519 > (353) 1 > (353) 15 > (353) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118759a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5190 123.3150 4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 123.1220 5.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 122.0110 5.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 122.2770 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 121.3890 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3960 119.9000 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 121.7900 5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 121.6170 7.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.5220 8.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.3520 9.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 120.0220 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.8460 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 120.0010 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.3260 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.5000 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 120.8070 11.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4050 119.7670 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 120.0830 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7300 121.3940 10.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4990 121.8930 10.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 123.1630 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8440 124.0810 10.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.5260 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6680 122.4110 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0460 122.0890 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7390 120.4310 13.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.5710 14.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.0000 14.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.7850 15.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.7970 13.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 123.6000 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6310 124.1170 6.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 4 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (354) 52_2H42_II2608021409194979118759a > (354) Cn1cc(C(C)(C)[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (354) -14.3 > (354) 433.5 > (354) 1.04 > (354) 129.0 > (354) 0.431 > (354) 1 > (354) 16 > (354) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979120884a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.4050 118.8790 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 119.5960 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2760 120.4990 6.8740 N 0 0 2 0 0 0 0 0 0 0 0 0 30.4200 120.9250 8.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9470 120.6550 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.3950 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 120.1530 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1380 11.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.3550 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.6090 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.7780 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6340 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.8450 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 121.1460 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6350 121.5700 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 122.8900 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7730 123.7690 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 123.3580 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 122.2560 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 122.0350 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.3780 12.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 119.8080 14.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8010 14.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.6450 15.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.9190 13.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 121.6170 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 121.3630 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2180 122.4790 7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2320 123.6270 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 122.9300 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 3 1 M END > (355) 52_2H42_II2608021409194979120884a > (355) CC[NH+](Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (355) -14.3 > (355) 407.5 > (355) 1.66 > (355) 99.0 > (355) 0.597 > (355) 1 > (355) 14 > (355) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979122981a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.0400 123.5980 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 122.7150 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2900 123.1820 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.0800 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3940 121.8490 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8810 120.5850 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.4020 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 120.3900 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.6050 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.6370 7.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7690 119.5580 6.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 120.1000 5.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 121.5840 5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 121.9310 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 123.0920 7.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 123.2250 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 120.1800 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0920 119.9850 11.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0030 12.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 120.2090 12.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.1700 13.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.3130 14.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8610 14.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.6380 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.7830 13.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 119.4470 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 119.6670 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 120.9720 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 121.3990 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 10 1 0 25 19 1 0 16 14 1 0 M END > (356) 52_2H42_II2608021409194979122981a > (356) Nc1nc2cc(-c3c(CC4CCCC45CC5)ccc4c3OCC(=O)N4)ccn2n1 > (356) -14.3 > (356) 389.46 > (356) 3.43 > (356) 94.5 > (356) 0.716 > (356) 0 > (356) 14 > (356) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123016a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5320 124.8590 5.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6830 123.9920 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3660 123.7210 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1720 123.6270 6.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 123.8210 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1920 122.7680 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 121.4380 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.3100 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.1420 8.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.0930 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.7950 9.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.7550 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 120.0110 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.3170 12.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 120.3660 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3700 120.7200 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 119.7380 11.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 120.1120 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7030 121.4250 10.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4810 121.9990 10.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 123.2530 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 124.2290 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 123.5350 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6690 122.3820 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0350 121.9840 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.6360 13.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.2530 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 120.1590 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1730 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 119.9900 13.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 121.3520 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2470 122.4090 5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 2 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (357) 52_2H42_II2608021409194979123016a > (357) CCC[NH+]1C=CC(=CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C1 > (357) -14.3 > (357) 429.5 > (357) 2.11 > (357) 99.0 > (357) 0.577 > (357) 1 > (357) 16 > (357) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979128482a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9050 124.0670 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7430 123.5810 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2300 122.5430 4.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 123.0410 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6940 123.8290 7.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 122.9310 8.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4110 121.6900 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.5450 8.5030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8470 119.2610 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1880 120.3260 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.0450 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0400 119.8310 11.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 119.9010 12.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 120.1770 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.3880 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 120.6530 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8720 119.5740 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5700 119.8670 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 121.1890 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 121.6840 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1630 122.9800 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2340 123.9100 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 123.3740 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0930 122.2420 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 121.9350 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.1940 13.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3250 14.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.7950 14.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.5550 16.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.6640 13.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 121.7040 7.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (358) 52_2H42_II2608021409194979128482a > (358) CC(C)c1noc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (358) -14.3 > (358) 419.45 > (358) 2.97 > (358) 133.5 > (358) 0.516 > (358) 0 > (358) 13 > (358) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128650a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 33.9530 120.0570 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 120.3120 5.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5420 121.2010 4.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 120.9450 6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 121.0260 5.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 121.4930 7.5330 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5730 123.0070 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.7410 8.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5020 119.4690 7.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 120.4580 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 120.2110 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 119.9590 11.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.9550 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.1880 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.4280 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8620 120.6440 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 119.5390 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6280 119.7940 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 121.1040 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 121.5630 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 122.8710 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0810 123.7760 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 123.2970 10.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.1820 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 121.9150 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.1400 13.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.1940 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7310 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.4690 15.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.6860 13.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (359) 52_2H42_II2608021409194979128650a > (359) CC(C)C(=O)C(C)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (359) -14.3 > (359) 409.45 > (359) 2.2 > (359) 131.8 > (359) 0.588 > (359) 0 > (359) 14 > (359) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129036a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.5760 121.1010 5.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 121.7880 6.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 123.1650 6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 123.7040 7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 122.9660 7.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 121.6250 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.7750 8.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7190 120.5260 10.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.2980 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 120.0860 11.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 120.1220 12.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.3670 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.5670 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 120.8490 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4680 119.8350 11.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 120.1390 11.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 121.4140 11.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5230 121.9110 10.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 123.1600 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8290 124.0720 10.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.5050 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6950 122.4060 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 122.0840 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7010 120.3750 13.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.4800 14.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 119.9960 15.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 119.7690 16.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 119.8920 13.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6510 119.4680 8.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 119.3510 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 119.1180 8.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 121.0090 6.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 6 29 30 1 0 30 31 1 0 6 32 2 0 32 2 1 0 13 8 1 0 23 14 2 0 31 29 1 0 28 11 1 0 22 17 1 0 M END > (360) 52_2H42_II2608021409194979129036a > (360) Cc1ccnc(C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC2)n1 > (360) -14.3 > (360) 427.47 > (360) 2.95 > (360) 120.3 > (360) 0.514 > (360) 0 > (360) 14 > (360) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979131112a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1060 123.7730 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 122.8530 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 123.2660 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 122.1370 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4160 121.8530 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8440 120.5720 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.3290 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 120.1910 9.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.2660 8.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4390 119.6840 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5810 120.7160 5.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1800 121.1070 5.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3340 121.6600 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 121.6900 7.8040 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3890 122.5720 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 121.9550 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4350 122.4010 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1740 123.5950 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 124.6930 5.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 120.0330 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 119.9790 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 120.0890 12.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8430 120.2670 12.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 120.4510 13.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.0560 14.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 120.0930 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.0990 15.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7600 120.0570 13.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 119.4680 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5680 119.7410 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 121.0650 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 121.5410 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (361) 52_2H42_II2608021409194979131112a > (361) Nc1nc2cc(-c3c(C4CC5CC[NH+]4CC5=CCO)ccc4c3OCC(=O)N4)ccn2n1 > (361) -14.3 > (361) 433.49 > (361) 0.58 > (361) 119.2 > (361) 0.449 > (361) 1 > (361) 16 > (361) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132109a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 31.6600 118.7840 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 119.8560 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2570 119.0770 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 120.8690 5.7480 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9560 122.0730 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 122.2460 7.5020 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0840 122.4770 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 121.5130 5.8590 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5300 122.2600 4.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.8410 8.1280 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9470 120.5540 9.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.3560 9.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 120.1010 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.0490 12.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.2420 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.4840 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.6750 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 119.5400 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.7700 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9290 121.0800 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 121.5150 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 122.8320 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8120 123.7220 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.2920 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.1840 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1820 121.9440 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.1540 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.2040 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.7820 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.5190 15.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7780 13.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 6 6 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 8 4 1 0 31 14 1 0 25 20 1 0 M END > (362) 52_2H42_II2608021409194979132109a > (362) CC1(C)C2CC(CC2O)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (362) -14.3 > (362) 419.49 > (362) 2.82 > (362) 114.8 > (362) 0.588 > (362) 0 > (362) 14 > (362) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913434a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.8200 121.0920 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 121.2020 7.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1990 121.6770 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2960 122.0340 5.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 121.6470 7.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6670 121.7640 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 120.3840 6.1230 N 0 0 1 0 0 0 0 0 0 0 0 0 33.1190 120.0900 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 119.4270 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.2470 8.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0830 120.1650 9.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.9310 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.8530 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.0110 12.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2370 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.3050 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7580 120.5230 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 119.4140 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 119.6720 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 120.9850 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 121.4460 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 122.7510 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 123.6520 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 123.1770 10.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 122.0630 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3070 121.7980 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.3470 13.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.5510 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 120.1110 14.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.9920 15.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.9090 13.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (363) 52_2H42_II260802140919497913434a > (363) CNC(=O)C1C[NH+](C)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (363) -14.3 > (363) 422.47 > (363) -0.72 > (363) 128.1 > (363) 0.441 > (363) 1 > (363) 14 > (363) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979136044c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.7670 123.5820 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 122.6960 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 123.1590 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 122.0540 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 121.8190 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6120 120.5520 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0780 120.3610 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 120.3410 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.5150 8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4010 120.4840 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 119.5240 6.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4450 121.7040 6.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 121.8170 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 122.3610 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6380 122.5680 4.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7650 123.5730 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1090 123.6950 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9060 124.1660 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5620 123.6570 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 120.1730 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 120.0200 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0470 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.2200 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.2030 13.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.3870 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.9730 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.7940 15.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 119.8750 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.4160 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.6400 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 120.9480 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 121.3800 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (364) 52_2H42_II2608021409194979136044c > (364) Nc1nc2cc(-c3c(CC(=O)OCC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (364) -14.3 > (364) 435.48 > (364) 2.98 > (364) 120.8 > (364) 0.591 > (364) 0 > (364) 14 > (364) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979136068a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.1660 121.0410 5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4460 120.9790 6.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8760 122.1730 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2390 123.4910 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 123.3990 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 122.2530 6.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.8950 6.3000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1880 120.0820 7.3770 N 0 0 2 0 0 0 0 0 0 0 0 0 30.2020 119.0430 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.9440 8.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.6390 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.4480 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.1630 11.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0770 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.2710 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.5480 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.7550 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.6550 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.9150 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 121.2230 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 121.7020 10.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 123.0090 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9820 123.9290 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.4180 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.2890 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 122.0120 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1530 13.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.1560 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 119.7350 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 119.4320 15.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 119.7700 13.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 8 1 M END > (365) 52_2H42_II2608021409194979136068a > (365) CC1CCCCC1[NH+](C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (365) -14.3 > (365) 421.53 > (365) 1.9 > (365) 99.0 > (365) 0.598 > (365) 1 > (365) 13 > (365) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137915a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.6240 119.9240 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5880 120.6940 6.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9920 121.7540 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3820 122.2110 8.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 122.4250 6.1420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9560 121.3870 5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 121.4470 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 121.4940 7.4880 N 0 0 1 0 0 0 0 0 0 0 0 0 30.6140 120.1170 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 120.1210 9.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 119.8970 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 119.8810 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.0820 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.3030 11.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.3280 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.5910 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 119.5000 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 119.7880 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 121.1140 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.6020 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 122.9100 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0820 123.8370 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 123.3080 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 122.1750 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 121.8780 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.5590 13.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.2000 14.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.2010 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.2430 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 120.0870 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 122.5640 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 123.3540 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (366) 52_2H42_II2608021409194979137915a > (366) CNC(=O)C1CC[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (366) -14.3 > (366) 436.5 > (366) -0.15 > (366) 128.1 > (366) 0.45 > (366) 1 > (366) 14 > (366) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979139405c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9780 123.7630 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 122.8620 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 123.2710 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8920 122.1650 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2840 121.8880 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.6290 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.3990 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.3850 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.6380 8.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2980 119.4390 7.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 119.6710 6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4510 121.0500 6.6640 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9080 121.1230 6.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6410 119.7980 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 120.2260 6.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9760 121.4350 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9020 121.9570 7.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6970 121.9090 7.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3330 121.5120 8.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 120.1850 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 119.9700 11.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 119.9730 12.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.1880 12.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.1460 13.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.2940 14.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.8160 15.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5770 16.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.7360 13.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.5460 11.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.8110 11.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.1080 10.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 121.5680 10.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 12 19 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 13 1 0 M END > (367) 52_2H42_II2608021409194979139405c > (367) Nc1nc2cc(-c3c(C4C=CC(C5CCC(=O)O5)O4)ccc4c3OCC(=O)N4)ccn2n1 > (367) -14.3 > (367) 433.42 > (367) 2.01 > (367) 130.1 > (367) 0.474 > (367) 0 > (367) 14 > (367) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979139537a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7620 123.6930 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 122.8010 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 123.2530 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 122.1410 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 121.9070 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 120.6560 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0640 120.5000 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.5650 9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3680 120.8010 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3010 120.2550 7.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9800 120.3760 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 121.1960 6.1520 N 0 0 2 0 0 0 0 0 0 0 0 0 33.4360 120.9500 5.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2380 122.2150 5.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3860 122.8490 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1670 124.0000 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8110 124.5250 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6740 123.9040 4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8930 122.7550 4.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.3840 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 120.1580 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.1120 12.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.2840 11.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 120.1910 12.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.2740 14.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.8690 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.6170 15.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.8640 13.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.5210 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 119.7400 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 121.0420 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5980 121.4850 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 10 1 0 19 14 1 0 28 22 1 0 M CHG 1 12 1 M END > (368) 52_2H42_II2608021409194979139537a > (368) Nc1nc2cc(-c3c(CC4C[NH+]4Cc4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (368) -14.3 > (368) 427.49 > (368) 1.32 > (368) 99.0 > (368) 0.417 > (368) 1 > (368) 15 > (368) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497919970c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.3860 123.3320 7.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 122.1380 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 122.4290 6.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 121.4160 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4380 121.8160 4.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5400 120.7690 4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0290 123.2070 4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1580 120.0880 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 119.7960 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5680 120.8270 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.5210 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 120.3890 9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 120.1590 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 120.0430 11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.1520 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.3810 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 120.5040 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.7520 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 119.6580 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.9440 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.2720 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 121.7600 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 123.0690 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0540 124.0000 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.4750 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 122.3390 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3290 122.0380 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.5560 13.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.0990 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 120.0780 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 120.0210 15.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0560 13.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (369) 52_2H42_II260802140919497919970c > (369) Cc1nc(C(C)C)ccc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (369) -14.3 > (369) 428.5 > (369) 3.73 > (369) 107.4 > (369) 0.513 > (369) 0 > (369) 14 > (369) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923497a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.2570 121.4840 6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 120.8110 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 119.2900 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7390 121.2590 7.5960 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6090 122.4050 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4260 121.9580 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 120.8360 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6710 119.7470 6.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.0670 8.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0270 120.0860 9.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.8610 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 119.8310 11.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.0180 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.2410 11.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.2830 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.5420 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.4550 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.7520 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.0820 10.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.5830 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 122.8870 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0720 123.8210 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 123.2740 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 122.1370 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 121.8310 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.4870 13.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1590 14.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1270 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1450 15.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 120.0100 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (370) 52_2H42_II260802140919497923497a > (370) CC(C)C1CCC[NH2+]C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (370) -14.3 > (370) 407.5 > (370) 1.98 > (370) 111.2 > (370) 0.615 > (370) 1 > (370) 15 > (370) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497927424a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.8400 121.7780 4.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6050 122.0140 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2180 123.3300 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0530 123.5750 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 122.4950 6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 121.1870 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 120.9340 5.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 120.1950 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 121.0200 7.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3720 120.6930 9.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.4310 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2030 120.1090 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.0380 11.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 120.2770 11.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.5910 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0130 120.8080 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 119.7400 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 119.9900 9.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 121.2610 9.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0370 121.7030 9.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1610 122.9730 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1640 123.8500 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 123.3820 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1310 122.3040 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 122.0430 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.1690 12.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.1300 14.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.6670 14.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.3430 15.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 119.6980 13.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 122.4990 7.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9400 123.4750 8.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 1 7 2 1 0 15 10 1 0 25 16 2 0 31 5 1 0 30 13 1 0 24 19 1 0 M END > (371) 52_2H42_II260802140919497927424a > (371) Cc1ccc2c(c1)CC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2O > (371) -14.3 > (371) 427.46 > (371) 2.99 > (371) 114.8 > (371) 0.453 > (371) 0 > (371) 11 > (371) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497930206a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.2170 122.7480 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6500 121.3580 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 120.4650 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.7400 8.4060 N 0 0 1 0 0 0 0 0 0 0 0 0 29.8730 119.5130 7.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 119.8430 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3670 119.0960 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 120.0130 6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 121.2580 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 121.1670 7.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 120.5380 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.3270 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 120.1440 11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1670 12.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.3800 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.5720 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.8190 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.7280 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 120.0120 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.3360 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 121.8290 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 123.1370 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9910 124.0700 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 123.5310 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.3930 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 122.0930 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.4680 13.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 119.9900 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9620 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.8520 15.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 120.0090 13.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 4 1 M END > (372) 52_2H42_II260802140919497930206a > (372) CC(C)[NH+](Cc1ccco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (372) -14.3 > (372) 419.47 > (372) 2.03 > (372) 112.1 > (372) 0.456 > (372) 1 > (372) 11 > (372) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934371a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.6770 123.5400 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 122.3510 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 121.9550 7.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0310 123.0170 8.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 121.9390 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.7140 5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 119.4130 6.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 119.3850 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.5870 8.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8970 120.4430 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 120.1890 10.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 120.0590 11.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.1630 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.4000 12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.5480 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5980 120.7670 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.6450 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 119.8920 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8850 121.2080 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6160 121.6610 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.9760 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.8790 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.4170 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 122.3000 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 122.0420 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.5390 13.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.1310 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 120.0700 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.9900 15.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 120.0450 13.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (373) 52_2H42_II260802140919497934371a > (373) C=CC1(O)CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (373) -14.3 > (373) 405.46 > (373) 2.88 > (373) 114.8 > (373) 0.577 > (373) 0 > (373) 16 > (373) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934414a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8620 123.7000 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 122.8040 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 123.2460 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1370 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.8820 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 120.6140 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.4030 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.3400 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.4760 8.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6060 119.4870 8.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2180 119.8240 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 119.0610 6.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 121.3080 6.2310 S 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 121.5440 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5350 122.7600 7.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 123.3510 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1910 122.6570 5.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4560 123.9610 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1090 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8930 119.9620 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 120.0460 12.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.2660 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.3080 13.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.4210 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.9970 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.8260 15.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.8780 13.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.4960 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.7380 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.0470 10.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.4910 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 2 0 18 16 1 0 27 21 1 0 M END > (374) 52_2H42_II260802140919497934414a > (374) Nc1nc2cc(-c3c(-c4nc(N)sc4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (374) -14.3 > (374) 433.5 > (374) 2.97 > (374) 133.4 > (374) 0.45 > (374) 0 > (374) 15 > (374) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497935522a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9210 123.7730 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8910 122.8690 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 123.3060 10.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 122.1880 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 121.9280 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.6570 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4450 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0140 120.4720 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.7530 8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 122.1940 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 122.2790 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 123.3720 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9430 123.5260 6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9930 122.4480 5.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1620 122.7830 4.0680 F 0 0 0 0 0 0 0 0 0 0 0 0 35.2440 122.4020 4.5600 F 0 0 0 0 0 0 0 0 0 0 0 0 33.6200 121.0760 5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 121.0920 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.2540 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 120.0010 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 119.9750 12.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.1950 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.1250 13.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.2020 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.7340 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.4600 15.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.6990 13.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7650 119.5380 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 119.7870 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.1000 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 121.5550 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 M END > (375) 52_2H42_II260802140919497935522a > (375) Nc1nc2cc(-c3c(CCC4=CCC(F)(F)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (375) -14.3 > (375) 425.44 > (375) 3.99 > (375) 94.5 > (375) 0.617 > (375) 0 > (375) 14 > (375) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497936093a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 30.6590 119.4220 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.6930 8.2510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0690 120.4440 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.2430 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 120.0170 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9960 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.1930 12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.4070 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.6050 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.4740 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.7090 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.0200 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.4600 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 122.7770 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9330 123.6690 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 123.2310 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 122.1210 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 121.8760 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.1340 13.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.2160 14.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.7890 14.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5480 15.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.7530 13.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 121.9310 7.6810 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7840 122.5130 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 121.9150 6.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4200 122.7860 6.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2870 123.0550 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 122.1910 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 25 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 8 3 1 0 18 9 2 0 26 24 1 0 29 27 1 0 23 6 1 0 17 12 1 0 M END > (376) 52_2H42_II260802140919497936093a > (376) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1C1CC1 > (376) -14.3 > (376) 389.46 > (376) 3.46 > (376) 94.5 > (376) 0.713 > (376) 0 > (376) 12 > (376) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497937306a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.2810 120.0380 4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2370 120.3210 5.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9260 120.1310 5.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5510 119.7980 4.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 120.3610 6.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6480 120.3360 6.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0630 121.7430 6.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 121.9700 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.6150 8.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0240 120.3850 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.2100 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 120.0090 11.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0020 12.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.1920 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.3790 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7000 120.5890 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4690 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.7130 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.0250 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 121.4740 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 122.7860 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9320 123.6840 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 123.2300 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 122.1160 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.8600 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.1610 13.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.2370 14.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.8330 14.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 119.6190 16.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7850 13.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 119.5660 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (377) 52_2H42_II260802140919497937306a > (377) CNC(=O)NC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (377) -14.3 > (377) 421.46 > (377) 1.87 > (377) 135.7 > (377) 0.51 > (377) 0 > (377) 12 > (377) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497940777a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.8270 123.6110 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.7490 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 123.2360 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 122.1500 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 121.9430 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.6940 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.5360 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0810 120.6480 9.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.9640 8.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8300 122.4310 7.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 122.6260 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1620 123.2910 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3980 122.4040 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2730 123.5420 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0530 123.9710 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.4830 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 120.2010 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.0890 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.2550 12.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.0990 13.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1540 14.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.7380 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.4400 15.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.7830 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8620 119.5440 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5400 119.7410 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 121.0320 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.4380 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 12 1 0 24 18 1 0 M END > (378) 52_2H42_II260802140919497940777a > (378) Nc1nc2cc(-c3c(CCCC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (378) -14.3 > (378) 377.45 > (378) 3.43 > (378) 94.5 > (378) 0.71 > (378) 0 > (378) 11 > (378) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948064a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8790 123.6360 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 122.7520 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 123.1980 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.1000 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 121.8620 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.6140 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.4310 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 120.4570 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 120.6760 8.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 122.0150 7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 123.0700 8.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 122.0210 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3820 122.6340 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4440 124.1250 6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8800 124.5980 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5790 123.8430 5.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0530 122.4210 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5450 121.8210 6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.2630 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 120.0470 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0250 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.2150 12.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.1460 13.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.2490 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 119.8190 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 119.5750 15.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.7840 13.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8380 119.4960 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.7220 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 121.0140 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 121.4480 10.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (379) 52_2H42_II260802140919497948064a > (379) Nc1nc2cc(-c3c(CC(=O)CC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (379) -14.3 > (379) 419.49 > (379) 3.39 > (379) 111.6 > (379) 0.656 > (379) 0 > (379) 12 > (379) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497949486a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.2960 122.1830 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 123.5020 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 123.4000 6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 122.7850 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 121.4690 7.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 121.1710 6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 119.8450 6.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 119.3280 7.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.3090 8.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 120.1690 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.9400 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0190 119.8020 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1780 119.9150 12.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.1620 11.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.2940 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 120.5630 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 119.4860 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.7800 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 121.1030 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 121.5960 10.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0580 122.8990 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1080 123.8310 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 123.2880 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 122.1550 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 121.8460 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.2300 12.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.4750 14.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.9560 14.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.7850 15.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.7570 13.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (380) 52_2H42_II260802140919497949486a > (380) CCCCn1ccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (380) -14.3 > (380) 403.45 > (380) 2.97 > (380) 112.4 > (380) 0.53 > (380) 0 > (380) 14 > (380) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950391a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8570 123.6660 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 122.7920 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 123.2570 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 122.1640 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 121.9420 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.6800 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.5040 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.4100 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.5060 8.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 121.8680 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 121.9710 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4490 120.7290 6.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2640 120.5370 7.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 119.0740 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0890 118.3930 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 119.4200 6.2630 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1230 119.4510 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.1780 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9530 120.0630 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.1600 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.3710 12.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.5040 13.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.1080 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.0770 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.0150 15.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 120.0600 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7940 119.5450 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 119.7610 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 121.0590 10.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7110 121.4770 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 16 12 1 0 M CHG 1 13 1 M END > (381) 52_2H42_II260802140919497950391a > (381) Nc1nc2cc(-c3c(N4CCC5[NH2+]CCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (381) -14.3 > (381) 406.47 > (381) 0.47 > (381) 114.4 > (381) 0.57 > (381) 1 > (381) 15 > (381) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497955085a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 32.8170 121.5020 5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.7440 6.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 121.3970 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 122.0110 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6330 122.5530 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.3850 8.1160 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2540 119.0620 7.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1460 118.6700 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9550 119.4350 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1060 117.8360 5.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.2380 9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 119.9280 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 119.7870 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 119.9520 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.2430 11.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.3740 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.6350 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 119.5480 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 119.8370 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 121.1630 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 121.6550 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 122.9640 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 123.8960 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.3620 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 122.2250 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 121.9220 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.3540 13.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.5060 14.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 119.9940 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.8260 15.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.7900 13.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 8 10 2 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (382) 52_2H42_II260802140919497955085a > (382) COC(C)(C)C(OC(C)=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (382) -14.3 > (382) 425.45 > (382) 2.34 > (382) 130.1 > (382) 0.596 > (382) 0 > (382) 14 > (382) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957418a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8140 123.7600 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 122.8620 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 123.3060 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 122.1900 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 121.9340 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6180 120.6640 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.4620 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.5220 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.7970 8.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 121.8310 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2380 123.2400 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 123.8660 7.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 122.8660 6.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 123.1300 5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8790 121.9010 5.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0110 121.8710 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0140 123.2330 7.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 124.1070 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 121.6290 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 120.3080 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.0450 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 119.9920 12.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.1980 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.0900 13.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.1860 14.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 119.7210 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.4370 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.7050 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.5430 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.7870 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 121.0990 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.5500 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 18 14 1 0 M END > (383) 52_2H42_II260802140919497957418a > (383) Nc1nc2cc(-c3c(Cc4cnn(C5CCCC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (383) -14.3 > (383) 429.48 > (383) 3.21 > (383) 112.4 > (383) 0.515 > (383) 0 > (383) 13 > (383) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961536a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 28.9220 118.1580 6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2180 119.4840 7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 120.4870 6.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 119.3910 7.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.6320 8.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9310 121.1070 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 122.3490 6.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 123.5670 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3820 122.6140 6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2820 120.4000 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.1990 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1440 119.9950 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.9830 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.1880 12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.4120 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9420 120.6410 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9930 119.5310 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6870 119.7930 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 121.1140 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 121.5820 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1710 122.8950 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2130 123.8090 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 123.3220 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 122.1970 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5040 121.9220 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.2380 13.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 119.7020 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.6950 14.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.5510 15.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7690 119.7930 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (384) 52_2H42_II260802140919497961536a > (384) CC(=O)OC(C=C(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (384) -14.3 > (384) 407.43 > (384) 2.88 > (384) 120.8 > (384) 0.504 > (384) 0 > (384) 14 > (384) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961565a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.7970 121.1870 4.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 122.3540 5.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3430 122.1990 6.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 122.4620 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 123.5300 6.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3180 123.0760 7.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3570 121.7610 7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.7640 8.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3380 119.4730 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.5040 9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.3240 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 120.0970 11.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.0580 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.2400 12.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4640 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.6350 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 119.4840 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 119.6880 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 120.9880 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.3980 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.7190 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8000 123.5890 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.2010 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.1080 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.8950 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7930 120.1500 13.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.2830 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.8440 14.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 119.5940 15.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.8100 13.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 121.2940 6.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (385) 52_2H42_II260802140919497961565a > (385) CC(C)c1nnc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (385) -14.3 > (385) 419.45 > (385) 2.97 > (385) 133.5 > (385) 0.516 > (385) 0 > (385) 13 > (385) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967182a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1620 123.2250 5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8960 122.0120 6.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5750 122.2630 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5230 120.7590 5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 121.8190 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 120.3870 7.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.3240 7.9900 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0530 120.2630 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.0130 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.9560 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1370 120.1460 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.3930 11.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2240 120.4580 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 120.7460 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.6860 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 120.0100 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.3470 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 121.8830 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0990 123.1850 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1830 124.1500 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 123.5380 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.3780 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 122.0350 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.6400 12.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.2870 14.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 120.2320 14.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.2320 15.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 120.1140 13.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 119.0540 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7820 119.4960 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4110 120.8680 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7410 121.4380 7.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 1 M END > (386) 52_2H42_II260802140919497967182a > (386) CC(C)(C)CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC[NH2+]1 > (386) -14.3 > (386) 435.55 > (386) 2.69 > (386) 111.1 > (386) 0.583 > (386) 1 > (386) 13 > (386) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497967752b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.7020 122.4460 8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 121.2500 7.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6200 121.2510 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.9740 6.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 119.9530 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.0080 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 119.7730 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 119.8020 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 120.0610 12.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.2770 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.2450 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6290 120.4380 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.3040 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 119.5360 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 120.8460 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 121.2850 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 122.6030 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.4950 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.0580 10.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 121.9480 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 121.7050 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.4600 13.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.8480 14.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 120.3890 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.3680 16.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 120.0650 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0350 121.5180 6.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8510 121.0640 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5940 121.2910 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4880 121.9780 5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 122.4340 5.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 122.2060 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (387) 52_2H42_II260802140919497967752b > (387) CC(CO)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (387) -14.3 > (387) 429.48 > (387) 2.8 > (387) 114.8 > (387) 0.449 > (387) 0 > (387) 16 > (387) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497968567a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8110 123.5290 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 122.6570 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.1330 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7980 122.0390 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.8250 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 120.5720 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.4080 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.4650 9.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.6720 8.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1290 119.3510 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 119.2970 6.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6000 117.9420 6.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 121.6690 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4270 123.0850 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 123.7060 6.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0760 122.6070 5.7970 S 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 121.2970 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.2730 9.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 120.0510 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.0100 12.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.1840 12.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.0780 13.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.2370 14.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7940 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.5350 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.7620 13.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.4230 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.6280 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 120.9260 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6940 121.3370 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 2 0 26 20 1 0 M CHG 1 12 1 M END > (388) 52_2H42_II260802140919497968567a > (388) Nc1nc2cc(-c3c(C(CC[NH3+])c4ccsc4)ccc4c3OCC(=O)N4)ccn2n1 > (388) -14.3 > (388) 421.51 > (388) 2.13 > (388) 122.2 > (388) 0.456 > (388) 1 > (388) 14 > (388) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497973928a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3660 121.9260 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 121.8470 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3420 121.5140 8.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.1450 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.1040 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.9030 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 119.8710 11.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.0600 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.2770 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 120.2960 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.5460 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 119.4530 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.7310 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9920 121.0530 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.5370 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 122.8450 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0050 123.7700 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 123.2510 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1200 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.8270 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 120.4260 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.7160 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.2650 14.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.1910 16.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 120.0080 13.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2690 123.2660 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 123.2000 7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5130 122.4800 6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6040 121.8710 6.6240 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9840 123.3880 5.1970 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 121.4540 5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6470 120.8110 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 32 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (389) 52_2H42_II260802140919497973928a > (389) CC1(OCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC(F)(F)CC1 > (389) -14.3 > (389) 443.45 > (389) 3.79 > (389) 103.8 > (389) 0.636 > (389) 0 > (389) 15 > (389) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981560a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1900 123.8990 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 122.9430 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.3050 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 122.1530 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3920 121.8140 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.5150 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.2320 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 120.0600 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.0760 8.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5050 119.3890 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 119.7860 5.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 121.2670 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 121.4500 7.6860 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1660 122.6490 8.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 122.9260 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 123.8380 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 123.8050 5.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7040 122.9100 6.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 122.1110 7.7360 S 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.8400 10.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 119.7550 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 119.9040 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.1450 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.2380 13.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.5010 14.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.9970 14.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 119.8500 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.7770 13.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.4530 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.7790 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 121.1180 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 121.6410 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (390) 52_2H42_II260802140919497981560a > (390) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4cnns4)ccc4c3OCC(=O)N4)ccn2n1 > (390) -14.3 > (390) 449.52 > (390) 1.08 > (390) 124.8 > (390) 0.426 > (390) 1 > (390) 14 > (390) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497983542a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8670 123.8930 10.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 122.9860 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 123.4170 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 122.2960 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1470 122.0320 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.7620 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.5480 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 120.4500 9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.6170 8.2130 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0400 119.2510 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6390 119.3660 6.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0990 120.7190 5.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 121.8500 6.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 121.6190 7.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3260 122.9850 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 123.5410 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 122.4210 6.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 121.2260 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 120.1770 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 120.0430 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.1570 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.3990 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5460 13.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1700 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 120.0810 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0010 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.0390 13.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 119.6430 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.8930 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.2100 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 121.6700 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 18 14 1 0 M CHG 1 12 1 M END > (391) 52_2H42_II260802140919497983542a > (391) Nc1nc2cc(-c3c(C4CC[NH2+]CC45CCOC5)ccc4c3OCC(=O)N4)ccn2n1 > (391) -14.3 > (391) 421.48 > (391) 0.77 > (391) 120.4 > (391) 0.562 > (391) 1 > (391) 15 > (391) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497985025a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 32.8250 122.3540 6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5360 122.0570 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 122.6880 6.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6270 121.0380 7.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.6730 8.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9670 120.4980 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 120.2500 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 120.0950 11.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1690 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.3970 12.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.5640 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6670 120.7810 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.6810 11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 119.9330 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 121.2340 10.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.6970 10.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 123.0000 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9200 123.9040 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 123.4180 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.3040 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2330 122.0340 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.5240 13.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.0140 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 120.0060 15.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 119.9170 16.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 120.0330 13.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 119.4740 8.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 119.8400 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0560 118.6330 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3870 117.9640 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 118.7960 6.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M END > (392) 52_2H42_II260802140919497985025a > (392) CC(=O)NC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (392) -14.3 > (392) 420.47 > (392) 2.68 > (392) 123.6 > (392) 0.596 > (392) 0 > (392) 17 > (392) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985735a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5960 121.8100 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 121.4860 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1160 122.7280 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 120.1860 8.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1240 120.1510 9.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 119.8700 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 119.8280 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 120.0440 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.2990 11.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.3530 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8360 120.5950 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.5020 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5680 119.7800 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 121.1030 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 121.5850 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0670 122.8930 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1120 123.8180 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 123.3040 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 122.1730 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 121.8800 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.5560 13.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.1600 14.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1290 14.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 120.1380 15.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 120.0190 13.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 121.2440 6.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9690 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8030 119.7830 5.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4030 120.8670 4.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8720 122.1380 4.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 122.3180 5.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 123.5680 5.8310 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (393) 52_2H42_II260802140919497985735a > (393) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1F > (393) -14.3 > (393) 431.47 > (393) 3.97 > (393) 94.5 > (393) 0.51 > (393) 0 > (393) 13 > (393) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497988145a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9560 123.7060 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 122.7960 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1970 123.2090 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.0920 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.8140 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.5520 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 120.3180 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.2450 9.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3970 7.9990 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3260 121.3040 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 121.6760 7.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3750 122.8950 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 123.0440 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 124.1970 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4130 124.3450 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3600 123.3420 6.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0090 122.2030 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9200 121.2410 7.0720 F 0 0 0 0 0 0 0 0 0 0 0 0 33.7260 122.0460 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.0670 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.9240 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 119.9830 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.1840 11.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.2110 12.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.4060 14.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.9540 14.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.7800 15.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.8190 13.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7940 119.4570 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.7210 10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 121.0280 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.4950 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 11 9 1 0 19 13 1 0 28 22 1 0 M END > (394) 52_2H42_II260802140919497988145a > (394) Nc1nc2cc(-c3c(C4CC4Cc4cccc(F)c4)ccc4c3OCC(=O)N4)ccn2n1 > (394) -14.3 > (394) 429.46 > (394) 3.79 > (394) 94.5 > (394) 0.515 > (394) 0 > (394) 12 > (394) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988198a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1410 124.1810 10.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0350 123.2060 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.5380 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 122.3750 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 122.0020 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 120.7060 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 120.3750 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8990 120.2310 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.4020 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3130 119.5860 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 119.6470 6.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2020 120.5820 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 121.4560 6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 121.3980 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 122.4280 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 123.7900 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6660 123.6790 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4630 122.1520 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.9330 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.7610 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 119.9050 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2140 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.3250 13.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.4350 14.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9020 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7050 15.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 119.7120 13.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 119.6730 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 120.0260 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.3660 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7510 121.9210 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 18 15 1 0 27 21 1 0 M END > (395) 52_2H42_II260802140919497988198a > (395) Nc1nc2cc(-c3c(-c4cnccc4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (395) -14.3 > (395) 412.45 > (395) 3.64 > (395) 107.4 > (395) 0.532 > (395) 0 > (395) 15 > (395) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988579a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8880 123.6620 10.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 122.7770 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 123.2330 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.1250 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2310 121.8820 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 120.6130 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.4110 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.3260 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.5030 8.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 121.9350 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 122.0090 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 121.1620 6.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 121.7190 5.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 122.8590 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 123.7920 5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3640 125.2580 5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0740 124.8150 6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 123.1190 7.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.1020 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 119.9490 11.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.0400 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.2740 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.3230 13.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5350 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0340 14.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.8530 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.8680 13.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.4830 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.7150 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 121.0230 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.4580 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 17 15 1 0 M END > (396) 52_2H42_II260802140919497988579a > (396) Nc1nc2cc(-c3c(CCc4nnc(C5CC5)o4)ccc4c3OCC(=O)N4)ccn2n1 > (396) -14.3 > (396) 417.43 > (396) 2.35 > (396) 133.5 > (396) 0.505 > (396) 0 > (396) 13 > (396) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497988638a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.1670 119.4400 7.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2620 120.3340 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6200 119.6150 7.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0870 118.8830 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 119.7780 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 120.3460 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 121.2350 7.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3340 122.6560 6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 123.5790 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.6660 8.3100 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0570 120.4280 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.1690 9.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 119.9320 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.9490 12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.2100 12.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.4650 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 120.7530 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7430 119.7320 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 120.0690 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.3820 10.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 121.9080 10.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0700 123.1810 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1540 124.1280 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.5110 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 122.3810 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 122.0370 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.2830 13.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 119.8090 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.6870 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.5140 15.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.7290 13.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 7 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (397) 52_2H42_II260802140919497988638a > (397) CCC1CCCC(CC)[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (397) -14.3 > (397) 421.53 > (397) 2.57 > (397) 99.0 > (397) 0.601 > (397) 1 > (397) 16 > (397) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497989694a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 27.8800 119.2540 7.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 118.5070 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1090 117.4190 6.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 119.1920 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.4990 7.9160 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8630 120.3440 9.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 120.0570 9.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 119.9250 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.0560 11.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.3120 11.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.4520 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6240 120.6820 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6600 119.5800 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.8510 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.1750 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 121.6520 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 122.9640 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8800 123.8840 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 123.3820 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.2510 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 121.9650 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.4840 12.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.0270 14.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 119.9760 14.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.9060 15.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 119.9430 13.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 121.7870 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6300 122.2650 6.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 122.9680 7.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (398) 52_2H42_II260802140919497989694a > (398) CC(=O)CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (398) -14.3 > (398) 393.45 > (398) 3.03 > (398) 111.6 > (398) 0.689 > (398) 0 > (398) 15 > (398) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497992307a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8460 123.5960 10.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 122.7130 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 123.1790 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 122.0760 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.8460 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.5800 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1450 120.3870 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.3150 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.4650 8.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2540 121.6050 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 121.5540 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 122.8650 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6460 123.3750 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0310 122.6840 5.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6560 124.0670 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3710 124.6830 5.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 123.6580 7.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 122.8730 8.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 120.0830 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 119.9330 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.0220 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2480 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.2880 13.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.4670 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.9950 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 119.8150 15.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.8500 13.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7590 119.4420 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.6620 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.9670 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 121.3960 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 2 0 27 21 1 0 16 13 1 0 M END > (399) 52_2H42_II260802140919497992307a > (399) Nc1nc2cc(-c3c(Cc4cc(C5CCC5)on4)ccc4c3OCC(=O)N4)ccn2n1 > (399) -14.3 > (399) 416.44 > (399) 3.16 > (399) 120.6 > (399) 0.524 > (399) 0 > (399) 12 > (399) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992421a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5180 124.2790 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7520 122.9820 6.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 123.2490 6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 122.8000 7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 121.5430 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 121.1590 6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4280 119.8700 6.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 119.4160 7.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.4130 8.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.2300 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.9650 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 119.8060 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 119.9200 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.1900 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.3550 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7680 120.5510 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8310 119.4230 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 119.6540 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 120.9580 10.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.3930 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 122.7080 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9390 123.5950 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 123.1640 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.0570 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.8160 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.2300 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.4310 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.9100 14.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.7180 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 119.7340 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (400) 52_2H42_II260802140919497992421a > (400) CCCCc1cnnn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (400) -14.3 > (400) 404.43 > (400) 2.23 > (400) 125.2 > (400) 0.522 > (400) 0 > (400) 13 > (400) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994611b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8250 123.7510 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 122.8360 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.2560 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 122.1310 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1120 121.8500 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5410 120.5680 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.3360 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.2430 9.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.3790 8.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1060 121.4590 7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 122.8620 8.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 123.5400 7.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 122.5760 6.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5970 122.9270 5.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9860 122.7940 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5940 124.0470 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9530 123.6200 6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1640 122.8910 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 121.3170 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 120.0080 10.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 119.8670 11.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.9640 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.1950 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 120.2330 13.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 120.4490 14.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7520 119.9630 14.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 119.7850 16.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 119.7980 13.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 119.4640 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.7320 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8410 121.0540 10.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.5240 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 18 15 1 0 M END > (401) 52_2H42_II260802140919497994611b > (401) Nc1nc2cc(-c3c(Cc4cnn(CC5CCC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (401) -14.3 > (401) 429.48 > (401) 2.9 > (401) 112.4 > (401) 0.504 > (401) 0 > (401) 14 > (401) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996295a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1980 124.1660 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0930 123.1920 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.5290 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 122.3640 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.9940 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.6970 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.3610 10.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.2090 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.3650 8.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 121.4470 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 121.0760 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 121.9990 5.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 123.3310 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 123.7380 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3960 122.8090 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 123.2480 8.7620 F 0 0 0 0 0 0 0 0 0 0 0 0 28.8520 120.6480 8.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 119.2990 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 119.0380 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.9080 10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 119.7650 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 119.9110 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 120.2080 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.4290 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 119.9160 14.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8350 14.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.7530 15.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.7860 13.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6750 119.6580 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 120.0060 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.3480 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 121.9000 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (402) 52_2H42_II260802140919497996295a > (402) Nc1nc2cc(-c3c(C4(c5ccccc5F)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (402) -14.3 > (402) 429.46 > (402) 3.92 > (402) 94.5 > (402) 0.515 > (402) 0 > (402) 14 > (402) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999806a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8620 123.7610 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 122.8480 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.2790 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 122.1570 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 121.8830 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6110 120.6050 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.3710 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 120.2500 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.3350 8.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 120.2490 7.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 121.0840 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 121.4560 5.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 121.4550 5.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5830 120.2660 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 120.6790 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9450 121.5360 7.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3300 122.9010 7.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9310 122.6440 7.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1040 122.8070 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 120.0900 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.0200 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1160 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.2940 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.4670 13.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.0280 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.0740 14.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0590 15.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 120.0650 13.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.4930 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.7540 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 121.0740 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 121.5370 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 11 1 1 13 14 1 0 14 15 1 0 16 15 1 6 16 17 1 0 17 18 1 0 18 19 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 13 1 0 28 22 1 0 18 16 1 0 M END > (403) 52_2H42_II260802140919497999806a > (403) Nc1nc2cc(-c3c(COC(=O)C4CCC5OC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (403) -14.3 > (403) 435.44 > (403) 1.92 > (403) 133.4 > (403) 0.469 > (403) 0 > (403) 15 > (403) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131562447a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7730 113.2460 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3770 114.5390 10.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8110 115.5450 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4850 115.1620 12.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 116.0860 13.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 117.4020 12.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0370 117.8220 11.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8060 119.2490 11.1380 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3220 119.5720 9.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.7230 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5910 119.8460 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.2550 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 120.4020 8.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.4270 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.6240 6.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8920 120.7410 7.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1470 120.6180 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0760 120.7750 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7250 120.6380 9.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 121.4190 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 120.9210 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6420 120.5170 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.3910 12.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7260 120.0140 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.9960 13.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 120.2000 14.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 120.3350 15.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2690 120.1350 14.8540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6070 120.8160 16.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 122.3250 16.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7110 120.7340 13.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 116.8690 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 12 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 7 32 2 0 32 3 1 0 24 10 1 0 17 13 2 0 31 23 1 0 21 16 1 0 M CHG 1 19 1 M END > (404) 52_2H42_II260802142803131562447a > (404) CCc1cccc(C(C)c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)c1 > (404) -14.3 > (404) 431.56 > (404) 3.45 > (404) 72.8 > (404) 0.65 > (404) 1 > (404) 17 > (404) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:A779;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823302426b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.6480 119.0540 8.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7850 119.9670 9.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0480 121.1040 8.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7480 122.2100 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0880 123.2760 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8640 124.4560 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 123.2580 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 122.1720 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 121.0700 8.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8040 119.9140 8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2150 120.1110 10.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9490 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 120.1320 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 120.4810 12.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4040 120.6640 11.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.4690 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9220 120.6430 9.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0500 120.3920 7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9420 120.7220 7.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1150 121.1710 8.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 121.1720 9.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 121.6450 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7230 122.4810 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9430 121.8590 9.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8170 121.6990 7.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 120.7290 14.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.1570 15.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0290 120.8780 16.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4510 122.2640 16.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.1700 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 120.2090 15.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 120.0220 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 1 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 16 11 1 0 21 17 2 0 32 13 1 0 25 20 1 0 M CHG 1 23 1 M END > (405) 52_2H42_II260802143321823302426b > (405) CCc1cc(C)ccc1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (405) -14.3 > (405) 431.56 > (405) 3.2 > (405) 72.8 > (405) 0.652 > (405) 1 > (405) 14 > (405) A:HOH86;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233100700a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1370 124.8080 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6600 123.6590 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1600 122.2920 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1370 121.1890 7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7160 120.9510 8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 120.0670 8.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.2180 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.9550 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 120.1530 12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.6290 12.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.9080 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.7040 10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 120.9270 8.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 121.7770 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1760 121.7800 6.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 120.9710 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5400 120.3790 8.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 119.4000 8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 119.7850 8.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8590 120.7330 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 120.7770 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.9070 13.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.1820 14.7600 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6500 120.8440 15.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 122.3550 15.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 120.0680 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.0100 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.9330 13.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.1980 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.4240 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5070 120.5200 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 120.9590 4.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 1 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 4 1 0 12 7 1 0 17 13 2 0 28 9 1 0 21 16 1 0 M CHG 2 19 1 32 -1 M END > (406) 52_2H42_II2608021433218233100700a > (406) C=CCc1cc(-c2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)ccc1[O-] > (406) -14.3 > (406) 430.51 > (406) 2.21 > (406) 95.8 > (406) 0.607 > (406) 0 > (406) 17 > (406) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233101643a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2660 122.2960 15.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 121.0240 15.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.2640 14.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9530 120.9200 13.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.5380 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 120.7500 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.4480 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 120.7090 8.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.9960 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 121.1350 6.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 120.9360 7.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0900 120.6450 8.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0850 120.3650 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 120.0200 9.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3670 120.9680 8.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 120.9250 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 119.9270 9.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 119.5670 8.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5350 120.2960 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7840 119.6980 8.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9490 120.4130 8.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8950 121.7260 7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0130 122.4120 7.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9210 123.6940 6.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7000 124.2390 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5380 123.6190 7.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6490 122.3520 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4950 121.6300 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.7300 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 120.0330 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.8850 13.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.1270 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 120.1420 15.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (407) 52_2H42_II2608021433218233101643a > (407) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4nncnc4c3)cc2NC1=O > (407) -14.3 > (407) 442.5 > (407) 1.67 > (407) 111.4 > (407) 0.497 > (407) 1 > (407) 15 > (407) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233105221a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7670 122.4670 15.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.9790 16.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.1570 15.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9530 120.8550 13.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 120.4630 12.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 120.8110 11.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.4920 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.8700 9.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 121.6780 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5490 121.7670 6.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 121.0000 7.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.4190 8.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.5020 9.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.6950 8.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.7370 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 120.9080 6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 119.8230 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.4100 9.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0650 119.9630 8.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 34.9590 118.8500 8.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2430 120.8910 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 121.9920 7.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3180 122.7890 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 122.5020 5.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 121.4470 5.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 121.0860 4.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5800 120.6230 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 119.4840 11.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 119.8000 12.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.4850 13.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.7300 15.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5380 16.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (408) 52_2H42_II2608021433218233105221a > (408) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(O)c3cccc(N)c3)cc2NC1=O > (408) -14.3 > (408) 434.52 > (408) 1.59 > (408) 119.0 > (408) 0.455 > (408) 1 > (408) 15 > (408) A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233113698a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4330 122.4880 15.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7330 121.0410 16.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.2270 14.9000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9330 120.8750 13.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 120.5000 12.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 120.7620 11.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.4490 10.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.7610 8.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 121.5460 7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6730 121.6450 6.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.9020 7.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.4090 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7750 119.6540 9.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.9300 8.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.7890 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 120.8110 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.8860 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.5270 9.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4160 119.4250 9.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1550 120.4580 8.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7810 121.2900 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5710 122.2410 7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9430 122.0740 7.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6620 123.0030 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9850 124.0490 5.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6110 124.1340 5.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8780 123.2660 6.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.6460 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.9490 12.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.7520 13.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.0070 15.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9600 16.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (409) 52_2H42_II2608021433218233113698a > (409) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC#Cc3ccccn3)cc2NC1=O > (409) -14.3 > (409) 428.52 > (409) 2.12 > (409) 85.7 > (409) 0.624 > (409) 1 > (409) 17 > (409) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233113773a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3120 122.0330 15.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 120.7040 15.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 119.9840 14.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0850 120.7180 13.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.3770 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0790 120.6770 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.4180 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.7450 8.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 121.5680 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3330 121.6840 6.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 120.9120 7.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.2980 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.4330 8.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 119.8350 8.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 119.9170 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 120.9530 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.8580 9.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 119.5880 8.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 120.5490 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6940 121.8830 7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7810 122.6980 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0630 122.1610 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1620 122.9190 7.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0680 123.9460 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5790 123.7750 5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3650 122.3850 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2820 120.8550 7.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2210 120.1160 8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.5700 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.8270 12.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.5900 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.7870 14.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 119.7190 15.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 26 23 1 0 M CHG 1 14 1 M END > (410) 52_2H42_II2608021433218233113773a > (410) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(N4CCC4)nc3)cc2NC1=O > (410) -14.3 > (410) 445.55 > (410) 1.93 > (410) 88.9 > (410) 0.627 > (410) 1 > (410) 12 > (410) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823354679b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6780 122.3640 15.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6830 120.8470 15.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.1310 14.4530 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8860 120.8510 13.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.5110 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.7940 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.5360 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.8810 8.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 121.8000 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3760 121.9150 6.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 121.0790 6.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.3770 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.4100 8.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 119.8180 8.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1920 120.0440 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0910 121.1500 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.9940 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.6870 8.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6930 120.8240 8.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1740 120.7090 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6680 120.8100 7.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9190 122.1010 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7820 122.0920 4.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0220 123.2480 4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3970 124.4130 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7130 125.6630 4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5300 124.3490 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2890 123.2470 6.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 119.7280 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 119.9840 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 119.7660 13.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 119.9610 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9110 15.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 21 19 1 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (411) 52_2H42_II260802143321823354679b > (411) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CC3c3ccc(C)cn3)cc2NC1=O > (411) -14.3 > (411) 444.56 > (411) 2.79 > (411) 85.7 > (411) 0.634 > (411) 1 > (411) 13 > (411) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:A823 $$$$ 52_2H42_II260802143321823375602a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.0680 122.2480 15.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.9620 16.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.1650 15.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8860 120.7800 13.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.4760 12.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.7390 11.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.4940 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 120.8060 9.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 121.5980 7.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6530 121.7100 7.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6430 120.9570 7.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 120.4460 8.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 119.6710 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.9020 8.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 119.7890 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4310 120.8520 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.0000 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9810 119.6930 9.1450 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4480 119.3760 9.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0560 120.6480 8.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2690 120.8440 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7880 119.8500 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9660 120.0750 4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6320 121.3040 4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 122.3090 5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 122.0710 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4300 123.0570 7.2930 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7520 11.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.9870 12.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 119.7770 14.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.9630 15.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.8750 16.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (412) 52_2H42_II260802143321823375602a > (412) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3ccccc3F)cc2NC1=O > (412) -14.3 > (412) 433.51 > (412) 3.15 > (412) 72.8 > (412) 0.664 > (412) 1 > (412) 15 > (412) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823378496a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4880 122.4270 15.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 120.9290 15.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2320 120.1740 14.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7420 120.7710 13.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.4780 12.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.7080 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.4970 9.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.7840 8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 121.5600 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3170 121.6620 6.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 120.9370 6.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.3350 8.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 119.4630 8.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.8380 8.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 119.9430 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 120.9920 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0480 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.8040 8.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 120.4910 8.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6510 120.8110 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1480 119.9720 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4320 120.6570 5.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2810 121.9300 5.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5190 123.1140 4.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1850 124.3140 5.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5880 124.4340 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3930 123.3250 7.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7450 122.0820 6.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5140 119.8200 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 120.0370 12.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.8550 13.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 120.0150 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.9530 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (413) 52_2H42_II260802143321823378496a > (413) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cnc4ccccn34)cc2NC1=O > (413) -14.3 > (413) 443.53 > (413) 2.17 > (413) 90.1 > (413) 0.495 > (413) 1 > (413) 12 > (413) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300182a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9370 124.4230 6.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9410 123.5450 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 123.6510 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6050 122.8070 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4170 121.4190 7.3710 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9040 121.4980 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8860 120.1130 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 119.1640 6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 119.0850 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.4670 8.2460 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0580 120.3560 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 120.1880 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 120.0830 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 120.1580 12.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.3340 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.4280 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.6010 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8090 119.4690 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 119.6870 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 120.9840 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 121.4260 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8890 122.7410 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9030 123.6310 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 123.1890 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.0780 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.8430 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.3600 13.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.5640 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 120.1610 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.0160 15.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 120.0290 13.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (414) 52_2H42_II260807195421470300182a > (414) CC=CC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (414) -14.3 > (414) 419.51 > (414) 2.0 > (414) 99.0 > (414) 0.562 > (414) 1 > (414) 17 > (414) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497902254b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1830 124.1190 10.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1030 123.1600 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.5280 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0270 122.3740 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 122.0330 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7870 120.7340 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.4240 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0870 120.3370 9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.4470 8.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4180 121.8410 7.3980 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8820 121.4650 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 120.1180 5.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3660 119.7560 6.9290 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7990 120.3110 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 121.8110 6.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2470 122.4340 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4300 123.5860 6.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0400 121.7270 7.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 122.5990 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 120.2330 9.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0020 120.1130 11.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 120.1300 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.3030 11.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.4490 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 119.8700 14.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.9550 14.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.9000 15.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.0290 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 119.6730 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.9960 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 121.3340 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 121.8580 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 1 16 17 2 0 16 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 19 10 1 0 M CHG 1 18 -1 M END > (415) 52_2H42_II260802140919497902254b > (415) Nc1nc2cc(-c3c(C4C5CCC4CC(C(=O)[O-])C5)ccc4c3OCC(=O)N4)ccn2n1 > (415) -14.2 > (415) 432.46 > (415) 1.58 > (415) 134.7 > (415) 0.641 > (415) -1 > (415) 13 > (415) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904964b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.5210 123.4740 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 122.6280 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 123.1410 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5550 122.0640 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 121.8860 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 120.6390 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.5040 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7620 120.6930 9.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 121.0110 8.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.4230 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 119.3550 6.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 121.1360 6.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2230 120.6090 5.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9440 121.8330 5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5260 122.9080 6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 123.1010 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1620 124.2420 6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 124.3830 5.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 122.5790 6.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 120.5720 9.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 120.2720 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.0970 11.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.2130 11.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7740 119.9960 12.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.0410 14.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 119.6750 14.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.3680 15.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.7790 13.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 119.4670 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 119.6370 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7510 120.9240 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4530 121.3050 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 12 1 0 28 22 1 0 18 15 1 0 M END > (416) 52_2H42_II260802140919497904964b > (416) Nc1nc2cc(-c3c(CC(=O)N4CCC5(CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (416) -14.2 > (416) 432.48 > (416) 2.25 > (416) 114.9 > (416) 0.656 > (416) 0 > (416) 14 > (416) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905715a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8520 123.6260 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 122.7370 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.1950 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.0870 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 121.8470 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.5790 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.3860 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.3700 9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.5410 8.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 121.9560 7.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4330 122.0010 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 121.6190 5.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 122.4800 6.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4260 122.9340 7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6340 123.8110 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6390 123.1050 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9800 122.1280 5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5180 122.4690 5.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.1670 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.9810 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0050 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2070 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.1820 13.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.3470 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.8870 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 119.6720 15.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.7970 13.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.4460 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.6750 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 120.9840 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.4180 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (417) 52_2H42_II260802140919497905715a > (417) Nc1nc2cc(-c3c(CCC(=O)N4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (417) -14.2 > (417) 420.47 > (417) 2.25 > (417) 114.9 > (417) 0.669 > (417) 0 > (417) 13 > (417) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906063a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3240 122.1910 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 123.1210 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 122.6990 8.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 121.3740 7.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.9820 6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6090 121.8580 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 122.3330 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 119.6920 6.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 119.2310 7.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2460 8.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.1680 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.8890 10.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.7800 11.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 119.9490 12.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.2190 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.3260 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.5800 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 119.4900 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7680 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 121.0870 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 121.5720 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.8770 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 123.8010 10.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2970 123.2810 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 122.1500 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.8590 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.3360 13.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.4840 14.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0110 14.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8660 16.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.8130 13.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (418) 52_2H42_II260802140919497906063a > (418) CCCn1c(CC)nnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (418) -14.2 > (418) 418.46 > (418) 2.54 > (418) 125.2 > (418) 0.51 > (418) 0 > (418) 15 > (418) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907239a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.8220 122.3540 4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6260 122.0720 5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 121.1850 4.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6540 121.0630 5.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 121.8910 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0810 122.0090 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.6360 8.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 120.4190 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 120.1620 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 119.9760 11.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 120.0590 12.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.3190 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.4920 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 120.7540 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8730 119.6680 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5680 119.9630 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 121.2930 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 121.7930 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1190 123.1010 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 124.0380 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 123.4960 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 122.3540 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 122.0440 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.3640 13.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.4860 14.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.9930 14.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7880 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.8550 13.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 122.5560 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8970 123.5440 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 29 2 2 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (419) 52_2H42_II260802140919497907239a > (419) Cc1[nH]nc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C > (419) -14.2 > (419) 403.45 > (419) 2.43 > (419) 123.2 > (419) 0.481 > (419) 0 > (419) 13 > (419) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907351a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0890 118.5450 4.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1470 119.2850 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8520 119.8490 6.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 120.3330 5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5340 120.8950 6.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6030 122.2030 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 122.1850 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 120.7350 8.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8360 120.5080 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 120.3000 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 120.1110 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 120.1220 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.3300 12.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.5360 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.7600 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6220 119.6460 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 119.9010 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8590 121.2180 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5900 121.6800 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 122.9910 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8030 123.8980 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.4240 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.3040 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 122.0370 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.4010 13.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 119.8850 14.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.8750 14.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7490 15.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.9490 13.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 119.9640 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 118.7410 6.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (420) 52_2H42_II260802140919497907351a > (420) CCC=CC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (420) -14.2 > (420) 417.47 > (420) 3.34 > (420) 111.6 > (420) 0.63 > (420) 0 > (420) 13 > (420) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909377a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.2090 118.6850 7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5380 118.5240 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 119.3760 7.0630 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4340 120.0970 5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 121.0720 5.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 121.9830 6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 121.8580 7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.4110 8.1030 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7470 120.2590 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 120.0760 9.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 119.9540 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.0200 12.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.2210 11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.3510 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5110 120.6120 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5280 119.5240 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 119.8140 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8060 121.1400 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 121.6340 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 122.9380 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8180 123.8690 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 123.3360 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 122.1990 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 121.8950 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.3670 13.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 119.8960 14.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 119.9060 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8450 15.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 119.9200 13.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (421) 52_2H42_II260802140919497909377a > (421) CCC1COCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (421) -14.2 > (421) 393.45 > (421) 2.84 > (421) 103.8 > (421) 0.709 > (421) 0 > (421) 14 > (421) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909430a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.8510 121.8720 5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 121.0150 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1700 119.8830 6.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4320 119.4200 7.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.2690 8.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.1530 9.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 119.9000 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 119.7890 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 119.9470 12.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.2080 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.3060 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 120.5750 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5680 119.5020 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 119.8060 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8680 121.1340 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.6440 10.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 122.9470 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9170 123.8900 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 123.3270 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 122.1820 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 121.8620 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.3250 13.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.5430 14.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.0390 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.8960 15.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.8170 13.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 121.3060 7.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 122.4930 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 122.4550 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 122.5900 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4340 123.7180 6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 2 1 0 31 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (422) 52_2H42_II260802140919497909430a > (422) Cc1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1CC1CC1 > (422) -14.2 > (422) 415.46 > (422) 2.89 > (422) 112.4 > (422) 0.53 > (422) 0 > (422) 14 > (422) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100121a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 29.1580 117.5520 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0790 118.9340 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 119.6000 6.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 119.3740 7.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.6910 8.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9450 120.5060 9.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 120.2490 9.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 120.0880 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.1600 12.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.3890 11.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.5580 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.7680 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.6550 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 119.9070 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 121.2220 10.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 121.6780 10.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 122.9930 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 123.8990 10.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 123.4280 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.3090 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 122.0440 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.5130 12.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.0060 14.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 119.9910 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.8960 15.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 120.0200 13.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1570 121.7200 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 122.0340 5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3780 123.0530 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 121.2170 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (423) 52_2H42_II2608021409194979100121a > (423) CC(=O)NC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)C > (423) -14.2 > (423) 408.46 > (423) 2.53 > (423) 123.6 > (423) 0.612 > (423) 0 > (423) 15 > (423) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100258b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.9870 119.3350 7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.6620 8.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8100 121.7270 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 121.2260 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1530 121.0750 6.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6880 121.6100 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0060 120.8830 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6560 119.5190 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5840 119.7080 6.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3550 120.4750 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 120.2600 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2040 120.0660 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.0920 12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 120.3020 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.4910 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9920 120.6800 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0680 119.5430 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 119.7650 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 121.0710 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9820 121.5000 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.8180 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1320 123.7030 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 123.2810 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 122.1770 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 121.9430 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.2710 13.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.4420 14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 119.9710 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.7510 15.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.8750 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (424) 52_2H42_II2608021409194979100258b > (424) CC(CCC1CCCO1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (424) -14.2 > (424) 407.47 > (424) 3.37 > (424) 103.8 > (424) 0.672 > (424) 0 > (424) 12 > (424) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497910541a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1630 123.7610 10.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0830 122.8370 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.2350 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 122.1110 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3720 121.8200 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 120.5420 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.2950 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1110 120.2140 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.3970 8.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1540 119.1840 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 119.2870 7.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 120.5880 6.4740 N 0 0 1 0 0 0 0 0 0 0 0 0 26.9010 121.0960 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7390 120.0980 6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6510 120.1530 7.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3470 121.7050 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 121.6660 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 119.9670 10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 119.7890 11.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.8700 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.1270 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 120.1850 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.2650 14.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7920 14.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.5840 15.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.6690 13.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8360 119.4410 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.7140 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 121.0380 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 121.5280 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 M CHG 2 12 1 15 1 M END > (425) 52_2H42_II260802140919497910541a > (425) Nc1nc2cc(-c3c(C4CC[NH+](CC[NH3+])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (425) -14.2 > (425) 409.49 > (425) -0.69 > (425) 126.6 > (425) 0.454 > (425) 2 > (425) 11 > (425) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106952a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.7640 119.3670 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 119.2440 7.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.5570 8.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5520 121.2440 7.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6940 122.6110 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 123.3690 8.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 123.1760 6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1950 123.3870 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0350 122.3560 6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 120.3460 9.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 120.0540 9.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 119.8350 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 119.9080 12.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.1910 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.4090 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8030 120.6910 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.6200 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 119.9350 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 121.2710 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 121.7890 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1080 123.0940 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1830 124.0450 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 123.4690 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 122.3170 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4170 121.9880 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.2140 13.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.3190 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.7900 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.5460 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.6640 13.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 7 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (426) 52_2H42_II2608021409194979106952a > (426) CCC(NC(=O)C1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (426) -14.2 > (426) 406.45 > (426) 2.29 > (426) 123.6 > (426) 0.597 > (426) 0 > (426) 12 > (426) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107182a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.6430 122.8900 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4120 121.6360 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 121.1420 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.7010 8.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1880 119.4070 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 119.4380 6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 118.4460 6.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 120.4840 7.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 120.4420 9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.2120 10.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.9930 11.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.0200 12.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.2550 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.4580 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.7020 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.6040 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.8770 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 121.1980 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 121.6720 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 122.9770 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0190 123.9010 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 123.3940 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9180 122.2700 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 121.9830 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.2460 13.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.3560 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.8800 14.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.6550 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.7880 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (427) 52_2H42_II2608021409194979107182a > (427) C=C(C)C(CC(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (427) -14.2 > (427) 392.4 > (427) 1.11 > (427) 134.7 > (427) 0.621 > (427) -1 > (427) 12 > (427) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979109260a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0750 124.2160 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 123.2560 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 123.6100 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 122.4550 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2870 122.1080 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.8190 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1090 120.5220 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.3900 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.5510 8.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5340 119.7390 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3670 120.3630 6.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 121.4990 6.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 121.6010 7.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5110 122.7670 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 122.7430 7.0170 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0810 123.9510 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 123.8500 5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1250 123.2260 7.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0400 122.7580 7.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 120.1350 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 119.9920 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.1050 12.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3690 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.5480 13.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.0750 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 120.0130 14.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9340 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.9810 13.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.7660 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 120.0930 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.4270 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.9590 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (428) 52_2H42_II2608021409194979109260a > (428) Nc1nc2cc(-c3c(-c4ccnn4CC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (428) -14.2 > (428) 431.46 > (428) 2.21 > (428) 121.6 > (428) 0.508 > (428) 0 > (428) 15 > (428) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979110134a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 27.5580 119.5890 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 119.3870 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 119.1340 7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.3050 8.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 121.0810 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 122.2820 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 123.5440 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 122.0490 5.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 120.1980 9.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.9290 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.7830 11.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 119.9090 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.1720 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.3170 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.5560 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.4660 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.7420 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 121.0600 10.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.5390 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 122.8400 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0100 123.7580 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 123.2510 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.1260 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.8360 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.2310 13.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.4510 14.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 119.9310 14.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.7530 16.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.7390 13.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (429) 52_2H42_II2608021409194979110134a > (429) C#CCN(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (429) -14.2 > (429) 390.45 > (429) 2.41 > (429) 97.8 > (429) 0.649 > (429) 0 > (429) 15 > (429) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111220b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9790 123.8500 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 122.9400 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2360 123.3670 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 122.2440 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 121.9760 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.6990 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.4820 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 120.3810 9.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.5050 8.1680 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8880 119.2220 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 119.4970 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1600 120.1620 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5850 120.8430 7.1210 N 0 0 1 0 0 0 0 0 0 0 0 0 31.8550 122.3260 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3010 122.5980 6.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0350 123.6680 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4860 123.3120 7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5270 121.8910 6.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1910 121.3900 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1550 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 120.0550 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 120.1660 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.3760 12.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.5390 13.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1200 14.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 120.1140 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.0780 15.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0890 13.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 119.5850 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.8420 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 121.1610 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 121.6240 10.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (430) 52_2H42_II2608021409194979111220b > (430) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (430) -14.2 > (430) 435.51 > (430) 1.07 > (430) 108.2 > (430) 0.566 > (430) 1 > (430) 15 > (430) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111585a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8450 123.7630 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 122.8590 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.2930 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.1740 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.9140 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.6400 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.4310 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.3500 9.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.4850 8.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4630 120.8220 7.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1310 121.9550 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 122.9480 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 123.4770 7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2800 123.4400 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6280 123.1000 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2270 124.0950 5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8200 124.7350 5.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6200 122.4630 5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 120.1470 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 120.0380 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1220 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.3150 11.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.4550 13.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.0140 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 120.0340 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.9930 15.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.0360 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 119.5210 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.7700 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 121.0860 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.5420 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 17 14 1 0 M CHG 1 10 1 M END > (431) 52_2H42_II2608021409194979111585a > (431) Nc1nc2cc(-c3c(C[NH2+]CC4CC5(CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (431) -14.2 > (431) 419.51 > (431) 1.95 > (431) 111.1 > (431) 0.585 > (431) 1 > (431) 13 > (431) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979111930a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4770 123.8470 4.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 123.5240 6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6750 124.2260 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3910 123.9390 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 122.8110 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 122.6470 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 121.4460 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.7360 8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.4830 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.2160 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 119.9680 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.9880 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.2490 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.4970 11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4880 120.7590 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5080 119.7270 11.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 120.0200 11.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7850 121.2980 11.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 121.7820 10.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 123.0400 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7950 123.9440 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 123.4040 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 122.3070 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0770 122.0010 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 120.2190 13.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.3120 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.7950 14.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.5260 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.7150 13.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4190 120.9890 6.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 119.7840 5.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 121.7940 5.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 0 30 32 1 0 32 5 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (432) 52_2H42_II2608021409194979111930a > (432) CC(C)Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n(C)n1 > (432) -14.2 > (432) 431.5 > (432) 2.83 > (432) 112.4 > (432) 0.502 > (432) 0 > (432) 16 > (432) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979113285a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.0730 121.5950 5.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.9830 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 120.0680 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2270 119.7210 8.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.4260 8.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.3500 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 120.0480 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.9470 11.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.1270 12.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.4170 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.5320 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 120.8460 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5470 119.8110 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 120.1410 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 121.4620 10.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 121.9860 10.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 123.2690 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 124.2190 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 123.6140 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 122.4740 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.1250 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.6530 13.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.1590 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.1040 14.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.0580 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 120.0400 13.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 121.2070 7.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 122.0620 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6810 123.5340 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 123.9980 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4560 122.7790 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1350 121.6080 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 27 2 1 0 32 28 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (433) 52_2H42_II2608021409194979113285a > (433) Cc1cnc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1C1CCCC1 > (433) -14.2 > (433) 429.48 > (433) 3.6 > (433) 112.4 > (433) 0.515 > (433) 0 > (433) 16 > (433) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117057a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.7560 119.0680 7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.1820 8.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3450 121.6100 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1930 121.8990 6.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3930 122.0460 5.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 123.1120 6.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6460 123.2750 7.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5700 123.0530 6.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 124.2580 6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3110 121.7570 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 120.1010 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 119.8760 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 119.8050 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 119.9720 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.2010 12.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.2570 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5980 120.4840 10.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.3760 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 119.6380 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 120.9580 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6240 121.4260 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 122.7380 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8480 123.6520 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 123.1640 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 122.0390 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.7630 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.3230 13.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.5620 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.1080 14.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.0050 15.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 119.8830 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (434) 52_2H42_II2608021409194979117057a > (434) CC(CC(O)C1OC1(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (434) -14.2 > (434) 423.47 > (434) 2.34 > (434) 127.3 > (434) 0.538 > (434) 0 > (434) 15 > (434) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117660a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.7080 120.1540 9.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 120.5750 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9230 119.6460 9.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 120.3790 10.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 120.0400 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2690 121.0140 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.6070 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6090 120.3820 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3800 120.5070 8.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8000 119.2870 7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4200 119.3920 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8720 120.6590 7.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 121.3750 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 122.8920 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 123.7590 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2160 123.1550 6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0080 121.7800 5.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 121.0300 6.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.9780 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 119.8050 11.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.0190 12.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 120.4110 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.6780 13.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.1870 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.9780 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.8590 15.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 119.8590 13.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8780 122.4250 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6000 122.7420 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6590 121.7310 10.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 121.8440 9.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (435) 52_2H42_II2608021409194979117660a > (435) Nc1nc2cc(-c3c(C(CCO)C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (435) -14.2 > (435) 421.5 > (435) 3.36 > (435) 114.8 > (435) 0.582 > (435) 0 > (435) 12 > (435) A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118867a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.2620 123.9390 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6830 122.5940 7.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7840 121.4290 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 121.4280 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3660 120.3800 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1260 119.3050 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6910 119.2850 7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.3380 8.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.2190 9.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 119.8620 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 119.7010 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 119.8700 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.2010 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.3780 10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7580 120.6940 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.6470 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.9870 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.3280 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8630 121.8710 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1320 123.1690 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2350 124.1340 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 123.5100 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 122.3500 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3950 121.9940 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.4180 13.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 119.9010 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.7840 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.6900 15.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 119.7250 13.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 122.3930 7.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9660 123.6220 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4610 121.2790 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 30 1 M END > (436) 52_2H42_II2608021409194979118867a > (436) CC(c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)C > (436) -14.2 > (436) 429.5 > (436) 2.18 > (436) 99.0 > (436) 0.462 > (436) 1 > (436) 14 > (436) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119349a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.9470 122.8430 7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 121.4350 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 121.1010 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 122.0270 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 122.2710 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1450 121.8770 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3680 123.7250 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.3600 8.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 120.2090 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.9730 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 119.8240 11.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 119.9230 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.1650 12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.3010 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.5580 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.4650 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 119.7520 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 121.0810 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 121.5710 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 122.8810 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9960 123.8130 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 123.2840 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 122.1460 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.8450 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.2300 13.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3760 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.9090 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7340 15.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.7560 13.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (437) 52_2H42_II2608021409194979119349a > (437) CC(=CCC(C)C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (437) -14.2 > (437) 391.48 > (437) 3.84 > (437) 94.5 > (437) 0.644 > (437) 0 > (437) 11 > (437) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979119666a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.4170 121.7420 7.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2260 122.1830 7.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 122.4260 7.8180 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3290 123.8360 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 121.3980 7.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 121.3130 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2880 120.2370 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4950 119.6680 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.3980 8.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 120.2150 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 119.9120 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 119.7380 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.8830 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.1900 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.3490 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6630 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6710 119.6200 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 119.9620 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 121.3020 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.8470 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0690 123.1420 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 124.1120 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 123.4830 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 122.3210 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 121.9590 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.2950 13.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.4510 14.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.8970 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.7000 15.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.6920 13.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (438) 52_2H42_II2608021409194979119666a > (438) CCC(C)n1cccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (438) -14.2 > (438) 402.46 > (438) 3.75 > (438) 99.5 > (438) 0.542 > (438) 0 > (438) 12 > (438) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979120745a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.3250 121.8270 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0620 120.9470 6.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1240 119.8490 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3500 120.3940 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 121.2800 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8740 120.4930 6.3080 N 0 0 2 0 0 0 0 0 0 0 0 0 28.1050 119.3630 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5750 119.0970 7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.3450 8.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8390 120.2990 9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 120.1150 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 120.0510 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 120.1520 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.3160 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 120.3940 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.5730 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.5140 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 119.7780 11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 121.0510 10.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 121.5970 11.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 122.8440 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8640 123.7920 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.1980 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 122.0560 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0940 121.7510 10.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.4460 13.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.1410 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1430 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 120.1290 15.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 120.1060 13.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 121.6430 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0960 121.3950 6.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 2 2 1 6 1 M END > (439) 52_2H42_II2608021409194979120745a > (439) C[NH+](C)CC[NH+]1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (439) -14.2 > (439) 437.55 > (439) -0.78 > (439) 103.4 > (439) 0.419 > (439) 2 > (439) 14 > (439) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979120969a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.1440 124.0540 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0810 123.1100 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3630 123.4920 10.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.3470 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 122.0270 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 120.7370 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.4700 11.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1140 120.3480 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.5020 8.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2690 119.4710 7.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2050 118.6960 6.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.1580 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 121.4030 6.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 122.6450 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 123.8880 6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4910 123.7130 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 122.4970 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1150 121.2430 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6590 120.1410 7.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 120.0790 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 119.9480 11.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 120.0720 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.3300 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5070 13.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.0530 14.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 119.9940 14.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.9210 16.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.9600 13.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.6630 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 119.9670 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 121.2960 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 121.8060 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 13 1 0 28 22 1 0 M END > (440) 52_2H42_II2608021409194979120969a > (440) Nc1nc2cc(-c3c(CC(O)CN4CCCCC4=O)ccc4c3OCC(=O)N4)ccn2n1 > (440) -14.2 > (440) 436.47 > (440) 1.23 > (440) 135.1 > (440) 0.547 > (440) 0 > (440) 13 > (440) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123265a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1400 123.9140 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0590 122.9540 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 123.3070 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.1460 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 121.8110 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 120.5450 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.3110 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.1270 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.2560 8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 119.5820 7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4660 120.0300 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.9780 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1600 121.1080 7.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 122.0330 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5750 121.4970 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7640 122.3820 7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3720 123.8290 7.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1650 124.1690 6.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 123.4420 7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.8730 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.7960 11.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 119.9890 12.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2480 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3810 13.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.7000 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.1630 14.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.0310 16.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8910 13.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.4910 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.8020 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.1220 10.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 121.6620 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 M CHG 1 17 1 M END > (441) 52_2H42_II2608021409194979123265a > (441) Nc1nc2cc(-c3c(-c4cccn4C4CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (441) -14.2 > (441) 430.49 > (441) 1.68 > (441) 116.1 > (441) 0.457 > (441) 1 > (441) 14 > (441) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123405b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3100 119.2160 4.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 119.8630 4.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 120.2110 6.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3680 119.8950 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 121.5440 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3170 122.6430 5.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 123.9530 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 124.1900 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 123.1180 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6810 121.7910 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.6570 8.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 120.4020 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 120.0410 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1670 119.8250 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.9730 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.3500 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.5770 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0990 121.0120 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 122.4120 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4090 122.7520 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 121.7730 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1670 121.9120 9.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7990 120.6640 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5700 120.2760 9.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 119.7260 9.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 120.4290 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 120.0670 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.5760 13.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.0160 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.8290 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.6760 15.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.7720 13.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (442) 52_2H42_II2608021409194979123405b > (442) CCN(C)c1ccccc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (442) -14.2 > (442) 428.5 > (442) 3.36 > (442) 97.8 > (442) 0.506 > (442) 0 > (442) 12 > (442) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123754a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5610 121.3920 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9170 122.7650 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 122.6800 8.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5980 122.4350 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 122.6200 6.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 121.9040 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.3920 8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.2850 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 120.0670 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8500 119.9550 11.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 120.0700 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3230 12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.4580 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 120.8080 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6130 119.8770 11.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 120.2660 11.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 121.5510 11.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 122.1300 11.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0630 123.3350 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 124.2970 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.6020 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.4720 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 122.0650 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.5220 13.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.0590 14.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 120.0080 14.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.9410 16.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.9700 13.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0940 119.6870 8.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0990 119.2110 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 119.1800 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 119.5800 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (443) 52_2H42_II2608021409194979123754a > (443) CCOC(=O)CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (443) -14.2 > (443) 435.48 > (443) 3.07 > (443) 120.8 > (443) 0.591 > (443) 0 > (443) 15 > (443) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979124525a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.1540 121.6700 6.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5910 121.9860 6.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 121.6420 7.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9680 122.8790 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 121.2290 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 119.7600 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 119.1950 6.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.3440 7.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9080 120.2120 9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.9770 9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.8680 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9990 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.2260 11.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.3220 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6290 120.5310 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.4160 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.6630 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 120.9750 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 121.4270 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7990 122.7350 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8190 123.6350 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 123.1760 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 122.0620 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1700 121.8040 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.3050 12.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.5100 14.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.0560 14.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.9170 15.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.8720 13.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (444) 52_2H42_II2608021409194979124525a > (444) CCC1(C)CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (444) -14.2 > (444) 391.48 > (444) 3.99 > (444) 94.5 > (444) 0.704 > (444) 0 > (444) 14 > (444) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979126152a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.7010 123.3470 7.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 123.5370 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 122.9060 8.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 121.6570 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 121.7280 6.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4870 120.6440 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2970 119.4970 6.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 119.4620 7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.5080 8.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.3580 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 120.1150 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.9780 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.0810 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.3260 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.4700 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.7460 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.6700 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.9780 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 121.3130 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 121.8250 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 123.1310 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 124.0780 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 123.5110 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 122.3630 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 122.0400 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.4940 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.0330 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9850 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9100 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.9640 13.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (445) 52_2H42_II2608021409194979126152a > (445) CCCc1ncncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (445) -14.2 > (445) 401.43 > (445) 2.72 > (445) 120.3 > (445) 0.539 > (445) 0 > (445) 14 > (445) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130272a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8430 122.1450 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7420 122.3350 6.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 122.9590 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 123.1900 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 122.3960 8.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1690 121.2870 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 121.3870 6.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.3000 5.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 119.1180 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 119.0430 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 120.1420 8.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4120 120.0630 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.8040 9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2260 119.7200 11.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.9070 12.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9860 120.1700 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.2370 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0720 120.5050 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 119.4260 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 119.7290 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 121.0580 10.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1610 121.5620 9.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 122.8650 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4230 123.8050 9.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 123.2540 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2910 122.1120 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 121.7950 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 120.3230 13.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.5150 14.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 120.0390 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9240 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.8060 13.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (446) 52_2H42_II2608021409194979130272a > (446) CC(C)COc1ncccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (446) -14.2 > (446) 430.47 > (446) 3.41 > (446) 116.7 > (446) 0.498 > (446) 0 > (446) 15 > (446) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130871a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9090 123.8240 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 122.9170 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 123.3430 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8470 122.2240 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 121.9580 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.6980 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.4930 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.4000 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.5660 8.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 121.7810 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1810 121.6440 6.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 121.0140 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3930 119.8020 6.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1330 120.2010 7.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1400 120.9910 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 120.5750 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.8140 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 119.3920 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.1040 9.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 119.9410 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.0520 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3210 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.4730 13.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 119.9710 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9190 14.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8290 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.9110 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.5860 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.8370 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.1460 10.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 121.6070 10.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 15 1 0 M CHG 1 14 1 M END > (447) 52_2H42_II2608021409194979130871a > (447) Nc1nc2cc(-c3c(N4CCCC([NH2+]C5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (447) -14.2 > (447) 420.5 > (447) 1.0 > (447) 114.4 > (447) 0.58 > (447) 1 > (447) 14 > (447) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131268a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.9220 119.9810 7.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2660 119.4350 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 118.4640 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.5100 8.0110 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8200 120.3310 9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 120.0630 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 119.8990 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 119.9880 11.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.2350 11.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.4050 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.6470 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.5550 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 119.8400 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8350 121.1660 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5810 121.6580 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 122.9690 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8430 123.9020 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.3650 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7380 122.2260 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 121.9270 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.3750 12.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 119.9290 14.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.8620 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7710 15.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.8500 13.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 121.9710 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 122.0660 6.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 121.7270 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 122.0840 6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 123.2310 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 122.9560 8.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (448) 52_2H42_II2608021409194979131268a > (448) CC(C)[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCCC1 > (448) -14.2 > (448) 421.53 > (448) 2.57 > (448) 99.0 > (448) 0.601 > (448) 1 > (448) 15 > (448) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132109b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 32.5420 119.1850 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 119.9650 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 118.9190 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 121.1260 6.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1490 122.0310 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 122.2240 8.0050 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0080 122.8490 7.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 122.0800 6.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7120 122.9930 5.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.7370 8.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1770 120.4640 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 120.2420 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0290 119.9980 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 119.9820 12.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.2000 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.4300 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 120.6490 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.5320 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5770 119.7860 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 121.1050 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 121.5640 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0350 122.8780 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0650 123.7860 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 123.3140 10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 122.1930 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 121.9270 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.1470 13.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.2090 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 119.7610 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.5070 16.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.7230 13.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 6 6 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 8 4 1 0 31 14 1 0 25 20 1 0 M END > (449) 52_2H42_II2608021409194979132109b > (449) CC1(C)C2CC(CC2O)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (449) -14.2 > (449) 419.49 > (449) 2.82 > (449) 114.8 > (449) 0.588 > (449) 0 > (449) 12 > (449) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979132299a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9970 123.6700 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 122.7850 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 123.2330 10.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.1280 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 121.8940 10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 120.6540 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.4860 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1750 120.5180 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.7290 8.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1940 121.9940 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 121.5310 6.4570 N 0 0 1 0 0 0 0 0 0 0 0 0 32.8850 122.4300 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1400 121.6260 5.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3040 122.4520 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7330 123.1090 7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3310 123.5180 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 120.0580 6.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8370 119.6190 7.3960 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7530 119.6580 6.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 120.3490 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 120.1460 11.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 120.1130 12.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.2840 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.2250 13.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.2390 14.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.8880 14.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.6640 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.8870 13.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9520 119.5290 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 119.7490 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 121.0410 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 121.4780 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 11 17 1 0 17 18 1 0 18 19 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 9 1 0 28 22 1 0 16 12 1 0 M CHG 1 11 1 M END > (450) 52_2H42_II2608021409194979132299a > (450) Nc1nc2cc(-c3c(C4C[NH+](C5CCCC5)CC4O)ccc4c3OCC(=O)N4)ccn2n1 > (450) -14.2 > (450) 435.51 > (450) 0.59 > (450) 119.2 > (450) 0.478 > (450) 1 > (450) 16 > (450) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132914c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.1830 122.9380 7.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 121.7570 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 121.4430 5.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 120.5010 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.4780 8.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 120.2920 9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.1330 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 119.9620 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 119.9660 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.1390 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.2990 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.5160 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.4010 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 119.6390 10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 120.9410 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 121.3820 10.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 122.6830 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9890 123.5700 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.1320 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.0300 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 121.7810 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.1110 13.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.2320 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.8360 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 119.6400 15.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.7740 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2220 122.0460 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 123.0440 6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3330 123.2100 5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7760 122.3900 4.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9110 121.4230 4.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6640 121.2270 4.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (451) 52_2H42_II2608021409194979132914c > (451) CC(C)(CNc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccn1 > (451) -14.2 > (451) 429.48 > (451) 3.09 > (451) 119.5 > (451) 0.446 > (451) 0 > (451) 12 > (451) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134141a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2650 122.8610 6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 123.4500 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 123.4720 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 122.1630 7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 122.0910 6.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4340 120.8320 6.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7300 120.1460 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2810 118.7440 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.9420 8.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.6320 9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.4340 9.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 120.1410 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.0580 11.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2600 11.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.5410 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.7510 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7360 119.6320 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.8800 10.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 121.1930 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.6460 10.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8510 122.9610 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8730 123.8630 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 123.4010 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.2840 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 122.0240 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.1480 12.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.1490 14.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 119.7200 14.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.4210 15.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.7490 13.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 2 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (452) 52_2H42_II2608021409194979134141a > (452) CCCc1onc(C)c1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (452) -14.2 > (452) 404.43 > (452) 3.23 > (452) 120.6 > (452) 0.536 > (452) 0 > (452) 13 > (452) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979134270a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.5760 118.5890 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 118.6540 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 119.3870 7.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9580 119.8940 6.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6040 120.9550 5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 121.9200 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 121.9180 7.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.5000 8.4090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9020 120.3890 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 120.1760 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8590 120.0730 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.1750 12.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.3880 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 120.5080 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6330 120.7400 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 119.6330 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 119.8980 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 121.2180 10.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.6880 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 122.9990 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8960 123.9140 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 123.4240 10.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.2990 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 122.0220 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.5420 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.1290 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.1100 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.0570 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 120.0870 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (453) 52_2H42_II2608021409194979134270a > (453) C=CC1OCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (453) -14.2 > (453) 391.43 > (453) 2.76 > (453) 103.8 > (453) 0.666 > (453) 0 > (453) 16 > (453) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979137201a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.5700 119.7490 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6910 119.4960 8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.7360 8.6680 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2730 121.6130 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 123.0010 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 123.8880 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 123.5080 6.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 122.1860 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 121.1980 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 119.7910 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 120.4970 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 120.2040 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.9730 11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 120.0170 12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2970 12.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.5400 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.8540 11.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.8500 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 120.1830 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 121.4730 11.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.9990 10.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 123.2500 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 124.1870 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 123.5710 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9480 122.4510 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 122.1000 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.4080 13.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 119.8420 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.7600 15.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6010 16.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8050 13.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (454) 52_2H42_II2608021409194979137201a > (454) CCC(c1ccncc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (454) -14.2 > (454) 414.47 > (454) 3.55 > (454) 107.4 > (454) 0.529 > (454) 0 > (454) 15 > (454) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138119b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.8710 123.6390 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7350 122.6390 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8190 122.8220 5.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 122.2740 5.9100 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4790 120.7490 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1300 120.1540 6.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0130 120.5630 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4880 121.9270 6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 122.2330 7.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6120 122.9800 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.8320 7.7920 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1780 120.5720 9.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 120.3540 9.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0460 120.0920 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 120.0540 11.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.2830 11.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.5450 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8490 120.7940 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9340 119.8040 9.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 120.1210 9.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 121.3870 9.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 121.9290 9.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 123.1650 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 124.1100 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 123.4720 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 122.3450 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 121.9980 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.2290 12.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.1710 13.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.7620 14.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.4830 15.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 119.7690 12.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 9 8 1 6 9 10 1 0 9 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 4 1 0 17 12 1 0 27 18 2 0 11 6 1 0 32 15 1 0 26 21 1 0 M CHG 2 3 1 11 1 M END > (455) 52_2H42_II2608021409194979138119b > (455) CC[NH2+]C1CC2CCC(C1)[NH+]2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (455) -14.2 > (455) 435.53 > (455) 0.1 > (455) 115.6 > (455) 0.464 > (455) 2 > (455) 13 > (455) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021409194979138691a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0320 123.8640 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6030 123.6490 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 122.5230 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3700 122.7650 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 121.5390 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.5270 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.4010 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 120.2010 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 120.0860 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 120.1770 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.3900 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.5110 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 120.7860 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5400 119.7090 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 120.0100 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 121.3400 10.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 121.8480 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 123.1510 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 124.0920 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 123.5370 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 122.3920 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 122.0750 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.5520 13.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.1300 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.1050 14.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.0470 15.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 120.0840 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4030 119.6210 7.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1240 120.0070 6.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 121.1420 6.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7010 121.7800 5.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 5 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (456) 52_2H42_II2608021409194979138691a > (456) CCCCc1c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nnn1C > (456) -14.2 > (456) 418.46 > (456) 2.45 > (456) 125.2 > (456) 0.51 > (456) 0 > (456) 16 > (456) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497918865a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.1310 123.5240 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 122.8230 8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 121.5230 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 121.4060 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5850 120.2830 5.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 119.2230 6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 117.9410 6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 119.2240 7.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 120.3700 8.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 120.2740 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 120.0320 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0090 119.9360 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.0790 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.3270 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 120.4400 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8180 120.7200 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 119.6460 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.9530 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 121.2860 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 121.7950 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1290 123.0990 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2040 124.0450 10.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 123.4830 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0520 122.3370 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 122.0130 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.5180 13.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.1680 14.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.0770 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.0260 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.9960 13.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (457) 52_2H42_II260802140919497918865a > (457) CCc1cnc(C)nc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (457) -14.2 > (457) 401.43 > (457) 2.64 > (457) 120.3 > (457) 0.541 > (457) 0 > (457) 16 > (457) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497919503b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.0700 122.7130 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 122.0630 7.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 122.5970 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 121.4360 5.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1990 120.1680 6.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 118.9990 6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.7430 5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6420 120.6420 7.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5220 120.6100 8.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.3910 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.1620 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 119.9390 11.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 119.9560 12.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.1880 12.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3970 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6510 11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.5600 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.8440 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.1670 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.6550 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9650 122.9600 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0220 123.8870 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 123.3640 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.2310 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 121.9330 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.1730 13.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.2510 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.7880 15.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.5510 16.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7150 13.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (458) 52_2H42_II260802140919497919503b > (458) C=C1CCC(C)(C)C1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (458) -14.2 > (458) 403.49 > (458) 3.84 > (458) 94.5 > (458) 0.648 > (458) 0 > (458) 15 > (458) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920144a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 32.5740 122.3070 5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 121.4330 6.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1350 121.9360 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 123.1190 8.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.8790 8.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2150 119.5500 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 119.0400 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 118.1380 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8310 120.2320 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 120.6210 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 120.3940 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 120.1580 11.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.1300 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.3380 12.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 120.5840 11.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 120.7960 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 119.6920 11.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 119.9460 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8480 121.2510 10.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5790 121.7090 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 123.0070 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7970 123.9080 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 123.4360 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7280 122.3240 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 122.0580 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.3700 13.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 119.7870 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 119.7920 14.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.6340 15.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 119.9150 13.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (459) 52_2H42_II260802140919497920144a > (459) CNC(=O)C(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (459) -14.2 > (459) 408.46 > (459) 2.19 > (459) 123.6 > (459) 0.595 > (459) 0 > (459) 14 > (459) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921204a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8970 123.6830 10.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 122.7770 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 123.2090 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8320 122.0910 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 121.8310 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 120.5580 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.3290 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.2130 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.3490 7.9840 N 0 0 1 0 0 0 0 0 0 0 0 0 29.5670 119.3510 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0010 120.0380 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9070 121.4970 6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 121.7560 7.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2950 122.5170 6.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2540 123.2900 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5360 123.3760 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6840 121.9920 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 121.5640 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 120.5600 5.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.9650 9.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9230 119.8280 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.9480 11.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.1960 11.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.2630 12.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.4440 14.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.9590 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7820 15.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.7880 13.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.4400 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.6900 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 121.0060 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6920 121.4630 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 18 14 1 0 28 22 1 0 M CHG 1 9 1 M END > (460) 52_2H42_II260802140919497921204a > (460) Nc1nc2cc(-c3c([NH+]4CCCC4C4CCCC4=O)ccc4c3OCC(=O)N4)ccn2n1 > (460) -14.2 > (460) 433.49 > (460) 1.36 > (460) 116.0 > (460) 0.574 > (460) 1 > (460) 13 > (460) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921390a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 30.8110 122.7490 8.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 121.5370 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 120.1770 8.4360 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0600 120.1540 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.8570 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 119.8110 11.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 120.0370 12.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 120.3050 12.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.3600 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 120.6050 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 119.5140 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 119.7850 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 121.0960 10.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.5720 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 122.8650 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0700 123.7780 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 123.2760 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.1570 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 121.8710 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.5770 13.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.1680 14.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.1270 14.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1310 16.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 120.0090 13.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1060 119.7000 8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 119.3200 6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 119.7200 6.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2770 119.2680 7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 121.2680 6.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 121.6380 5.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4680 122.0290 5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 27 26 1 1 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 29 2 1 0 28 3 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (461) 52_2H42_II260802140919497921390a > (461) C=C1C2(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CCC(C2)C1(C)C > (461) -14.2 > (461) 415.5 > (461) 3.94 > (461) 94.5 > (461) 0.618 > (461) 0 > (461) 17 > (461) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497923107a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.1030 119.8860 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 120.2470 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.1460 4.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 121.5670 6.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8490 122.6650 6.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 123.6820 6.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2590 123.2500 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2830 121.8670 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.8310 8.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 120.5240 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.2980 10.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 120.0250 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 119.9850 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.2120 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.4840 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6420 120.7060 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7010 119.5890 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.8420 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 121.1600 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 121.6180 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 122.9310 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8690 123.8380 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 123.3660 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.2470 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 121.9820 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 120.1250 13.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 120.1990 14.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 119.7150 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 119.4240 15.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 119.6900 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (462) 52_2H42_II260802140919497923107a > (462) CC(C)n1nccc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (462) -14.2 > (462) 403.45 > (462) 2.68 > (462) 112.4 > (462) 0.542 > (462) 0 > (462) 14 > (462) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923762a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.7970 119.3390 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.4950 8.0540 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1620 120.2870 9.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 120.0870 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 119.8960 11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9300 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.1560 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.3390 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8210 120.6000 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8420 119.5050 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.7870 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 121.1140 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 121.6020 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 122.9130 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1040 123.8430 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 123.3190 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.1830 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 121.8860 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.1620 13.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.3300 14.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 119.8420 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 119.6290 15.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7230 13.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 121.8240 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 123.0070 7.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 122.7870 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 123.8710 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0750 123.6680 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3980 122.3840 5.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6190 121.3010 5.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 121.4970 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 120.3680 7.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 2 1 0 8 3 1 0 18 9 2 0 31 26 1 0 23 6 1 0 17 12 1 0 M END > (463) 52_2H42_II260802140919497923762a > (463) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCc2ccccc2O1 > (463) -14.2 > (463) 427.46 > (463) 3.55 > (463) 103.8 > (463) 0.507 > (463) 0 > (463) 12 > (463) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924850a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.0470 122.9200 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6040 122.5430 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8350 122.8520 5.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4800 122.5100 5.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 121.8730 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 121.4990 6.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 121.4210 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8120 121.6690 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.3230 8.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 120.1790 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.9330 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 119.7620 11.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.8410 12.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.0810 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.2480 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.4870 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6600 119.3850 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 119.6580 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 120.9820 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.4600 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8620 122.7710 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9080 123.6920 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.1870 10.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.0570 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.7700 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7480 120.1060 13.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.2910 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.7900 14.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.5870 16.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.6450 13.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6430 121.5810 7.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9530 121.9200 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (464) 52_2H42_II260802140919497924850a > (464) Cc1ccc(N(C)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nc1 > (464) -14.2 > (464) 429.48 > (464) 2.69 > (464) 110.7 > (464) 0.502 > (464) 0 > (464) 14 > (464) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497924900a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8210 124.2010 6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 123.2940 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0120 121.8500 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 123.7330 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 122.9930 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 121.7310 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 121.8510 6.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.7410 5.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 119.5450 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 119.4020 7.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.5090 8.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1850 120.2910 9.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 119.9110 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 119.6950 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 119.8810 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.2760 11.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.4800 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.9250 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 122.3210 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2500 122.6790 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 121.7230 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9930 121.8810 9.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6120 120.6460 9.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3750 120.2780 9.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5870 119.7030 9.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 120.3850 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 120.0030 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.4330 13.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.5380 14.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 119.8940 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.6600 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.6470 13.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (465) 52_2H42_II260802140919497924900a > (465) CC(C)CCc1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (465) -14.2 > (465) 429.48 > (465) 3.36 > (465) 120.3 > (465) 0.499 > (465) 0 > (465) 12 > (465) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924953a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.8990 122.0400 5.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5950 121.5260 6.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6200 121.5890 7.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.2660 8.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 119.1070 7.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 120.2150 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 120.0580 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 120.0310 11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.1580 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.3230 12.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3600 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 120.5480 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.4120 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.6380 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 120.9440 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 121.3760 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 122.6920 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.5780 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 123.1560 10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7930 122.0510 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.8150 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.5080 13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.1170 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.1820 14.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.2000 15.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 120.1470 13.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 122.3210 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1510 121.3990 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4640 122.1180 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4530 123.5520 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3450 124.3620 6.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1180 123.5290 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (466) 52_2H42_II260802140919497924953a > (466) CC(CN(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCCC1 > (466) -14.2 > (466) 434.54 > (466) 3.96 > (466) 97.8 > (466) 0.631 > (466) 0 > (466) 16 > (466) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926260a RDKit 3D 28 33 0 0 0 0 0 0 0 0999 V2000 23.8550 123.6680 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 122.7880 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 123.2600 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.1580 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 121.9310 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.6670 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.4890 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 120.5520 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.8180 8.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 119.4940 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 119.3480 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8290 119.1100 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 121.7100 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2470 122.2270 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 123.1720 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.3360 9.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 120.0870 11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0490 120.0530 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2520 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.1710 13.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.2370 14.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.8030 14.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 119.5430 15.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5590 119.7850 13.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7920 119.5240 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.7410 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 121.0460 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.4690 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 12 10 1 0 15 13 1 0 24 18 1 0 M END > (467) 52_2H42_II260802140919497926260a > (467) Nc1nc2cc(-c3c(C(C4CC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (467) -14.2 > (467) 375.43 > (467) 3.21 > (467) 94.5 > (467) 0.73 > (467) 0 > (467) 14 > (467) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497928138a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.4340 119.3170 7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.5790 8.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9630 120.3960 9.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.1620 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 119.9490 11.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9660 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.1860 12.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.3890 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.5960 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.4660 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 119.6970 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 121.0070 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 121.4410 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.7570 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.6480 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.2160 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 122.1100 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1810 121.8660 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.1680 13.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.2120 14.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.7920 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.5690 15.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 119.7370 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3540 121.6300 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1540 122.9310 7.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 123.5880 6.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 122.6820 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 121.4300 6.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 120.2130 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2420 119.7820 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 120.2490 4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 8 3 1 0 18 9 2 0 28 24 1 0 23 6 1 0 17 12 1 0 M END > (468) 52_2H42_II260802140919497928138a > (468) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1nncn1C(C)C > (468) -14.2 > (468) 418.46 > (468) 2.63 > (468) 125.2 > (468) 0.522 > (468) 0 > (468) 14 > (468) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497928861b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.9430 119.7470 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 120.5410 7.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2710 119.9420 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4360 118.7290 7.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.9320 8.2300 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4300 121.2190 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4710 122.6300 6.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 123.8050 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 123.4040 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 120.6240 9.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 120.3640 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8220 120.0950 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.0930 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.3550 12.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.6210 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6150 120.8720 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.7790 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 120.0590 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9090 121.3800 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.8620 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 123.1640 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9100 124.0860 10.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 123.5730 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.4450 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 122.1530 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.3140 13.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.3660 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 119.8550 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.5670 15.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.8000 13.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 7 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (469) 52_2H42_II260802140919497928861b > (469) CNC(=O)C(CC1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (469) -14.2 > (469) 406.45 > (469) 1.94 > (469) 123.6 > (469) 0.595 > (469) 0 > (469) 13 > (469) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929303b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1110 119.3990 7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 119.8020 7.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4240 119.1770 6.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 118.2470 6.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 119.8210 7.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3600 120.6350 5.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8500 120.9030 6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 121.9640 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3030 122.1550 7.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7590 122.0260 6.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.9120 8.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1570 120.5940 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.1220 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.8320 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.0030 12.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.4790 12.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 120.7840 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 121.3120 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 122.7510 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4000 123.1780 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3630 122.2530 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 122.4800 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5410 121.2490 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2520 120.9380 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4410 120.2390 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5870 120.8750 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9320 120.4190 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 120.7260 13.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.0840 14.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.7960 14.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.5780 15.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.7250 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 1 7 8 1 0 9 8 1 6 9 10 1 0 9 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 10 6 1 0 32 15 1 0 26 21 1 0 M END > (470) 52_2H42_II260802140919497929303b > (470) COC(=O)C1C2CCC(C2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (470) -14.2 > (470) 433.47 > (470) 2.61 > (470) 120.8 > (470) 0.609 > (470) 0 > (470) 13 > (470) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932002b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.4490 123.9280 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3910 122.9880 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 123.3290 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3050 122.2010 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 121.8590 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0970 120.5950 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.2980 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4360 120.1780 9.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.3490 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 119.3620 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 119.4380 6.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.5620 5.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 121.5900 6.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 121.4750 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 122.6680 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 123.9030 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1890 124.0110 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2310 123.5870 7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5820 122.4210 7.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.8840 9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2380 119.7040 11.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.8220 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 120.1180 11.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.1880 12.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 120.3240 14.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 119.7850 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5710 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 119.6130 13.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 119.5670 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 119.8930 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 121.1990 9.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2020 121.7180 9.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (471) 52_2H42_II260802140919497932002b > (471) Nc1nc2cc(-c3c(-c4cncnc4C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (471) -14.2 > (471) 427.47 > (471) 3.42 > (471) 120.3 > (471) 0.514 > (471) 0 > (471) 13 > (471) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933969a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8710 123.8590 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 122.9140 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 123.2990 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 122.1530 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1350 121.8330 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 120.5400 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9920 120.2620 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.0890 9.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.1330 7.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 121.4160 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 122.5250 8.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6660 123.6080 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 123.0210 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 121.5290 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4400 121.1890 5.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5960 123.9040 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8840 123.8580 6.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2580 123.3600 7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 119.8750 9.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.8210 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 119.9790 11.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.2010 11.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.4280 12.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.0340 14.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.0220 14.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 120.0200 15.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.9450 13.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5410 119.4610 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 119.7650 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8350 121.0990 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5820 121.6070 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 27 21 1 0 18 13 1 0 M END > (472) 52_2H42_II260802140919497933969a > (472) Nc1nc2cc(-c3c(CC4CCC5(CC4)COC5)ccc4c3OCC(=O)N4)ccn2n1 > (472) -14.2 > (472) 419.49 > (472) 3.06 > (472) 103.8 > (472) 0.676 > (472) 0 > (472) 12 > (472) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938495a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8200 123.7020 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 122.7960 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.2310 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 122.1110 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 121.8450 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 120.5680 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0650 120.3490 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.1830 9.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.2370 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 121.5300 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3890 121.3660 6.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 121.9840 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 122.9150 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2070 123.5710 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2780 122.5260 7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9650 121.7510 5.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8480 121.1310 5.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5520 121.7920 5.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.0120 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 119.9780 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.1140 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.2970 11.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.4850 13.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.1670 14.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.1630 14.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 120.1650 15.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 120.0920 13.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6510 119.4510 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.7040 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.0230 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 121.4790 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 M END > (473) 52_2H42_II260802140919497938495a > (473) Nc1nc2cc(-c3c(CCN=C4CCCC(=O)C4)ccc4c3OCC(=O)N4)ccn2n1 > (473) -14.2 > (473) 418.46 > (473) 2.44 > (473) 124.0 > (473) 0.671 > (473) 0 > (473) 13 > (473) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939805a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.9700 123.9070 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 122.9860 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 123.3920 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 122.2560 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2580 121.9660 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.6900 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.4480 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.4050 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.5960 8.4200 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6540 121.0730 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 122.3450 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 123.6660 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 123.2230 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 119.4830 7.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 118.9960 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 119.8620 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.1740 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.9840 11.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 120.0330 12.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.2660 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2860 13.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.3110 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.9000 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.6900 15.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.8240 13.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.5920 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 119.8680 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.1910 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.6770 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 11 1 0 16 14 1 0 25 19 1 0 M CHG 1 9 1 M END > (474) 52_2H42_II260802140919497939805a > (474) Nc1nc2cc(-c3c([NH+](CC4CC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (474) -14.2 > (474) 391.46 > (474) 1.4 > (474) 99.0 > (474) 0.611 > (474) 1 > (474) 15 > (474) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940746b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3400 123.2820 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 122.0670 6.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 120.7850 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 119.7800 6.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 120.6700 8.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 120.4340 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.1970 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.9750 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.9940 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2260 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 120.4410 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7480 120.6400 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.5080 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 119.7360 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 121.0430 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 121.4810 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 122.7960 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 123.6840 10.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 123.2540 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.1450 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2690 121.9060 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.2050 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.2850 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.8200 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.5780 15.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.7520 13.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4550 122.1960 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6940 123.3090 5.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2060 123.4650 5.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5410 123.3820 6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4880 122.4570 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M END > (475) 52_2H42_II260802140919497940746b > (475) CN(C(=O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (475) -14.2 > (475) 420.47 > (475) 2.25 > (475) 114.8 > (475) 0.669 > (475) 0 > (475) 12 > (475) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941014a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.2190 125.1740 4.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0340 124.3700 5.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 34.9120 124.5240 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1610 123.3720 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 122.6850 6.5270 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4130 121.6480 7.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 121.9210 7.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 123.0260 7.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.7040 8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 120.4480 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 120.1590 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 119.9050 11.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 119.9400 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.2190 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.4650 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.7110 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 119.6100 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.8800 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.1990 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.6740 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.9810 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0420 123.8980 10.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 123.4000 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.2740 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 121.9920 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.2130 13.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.2650 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.7470 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.4760 15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.6650 13.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 122.0940 5.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1430 122.8950 4.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 1 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (476) 52_2H42_II260802140919497941014a > (476) CC1CCC(NC(=O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (476) -14.2 > (476) 434.5 > (476) 2.55 > (476) 123.6 > (476) 0.58 > (476) 0 > (476) 13 > (476) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497941425a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.5880 122.4670 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 121.9880 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 122.0500 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.6870 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.4870 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.3240 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 120.1470 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 120.1250 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.2890 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.4770 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.6820 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 119.5550 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.7890 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 121.0940 10.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 121.5320 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 122.8450 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9050 123.7340 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.2930 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.1870 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 121.9420 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.3440 13.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 119.7880 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.8500 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 119.7390 15.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.9680 13.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 119.5090 7.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 118.8770 6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9060 119.1380 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1180 120.5770 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 4 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (477) 52_2H42_II260802140919497941425a > (477) CCCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (477) -14.2 > (477) 391.48 > (477) 3.92 > (477) 94.5 > (477) 0.703 > (477) 0 > (477) 13 > (477) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941674a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.0770 123.9610 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 122.6780 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 122.4330 7.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 122.6480 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 121.4960 7.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 121.4270 6.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3680 120.2740 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 119.6150 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.4410 8.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 120.2650 9.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.9750 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 119.7770 11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 119.8640 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.1400 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.3390 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.5950 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7020 119.5040 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.7890 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 121.1170 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 121.6080 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9360 122.9180 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9910 123.8500 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2280 123.3210 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 122.1820 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 121.8820 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.1670 13.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.2780 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.7680 14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.5410 15.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.6390 13.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (478) 52_2H42_II260802140919497941674a > (478) CC(C)Cn1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (478) -14.2 > (478) 403.45 > (478) 2.83 > (478) 112.4 > (478) 0.542 > (478) 0 > (478) 13 > (478) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942493a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.4300 122.2640 4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1950 122.4250 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0110 121.6070 6.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 122.3970 7.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8640 123.8420 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 121.7900 7.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9590 121.4020 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 119.9290 5.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 119.3320 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.4900 8.3170 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9200 120.3820 9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2970 120.1870 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 120.0850 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1620 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.3470 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.4640 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 120.6580 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 119.5280 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 119.7660 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9100 121.0770 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6510 121.5210 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.8380 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8420 123.7330 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.2850 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 122.1730 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 121.9280 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.4580 13.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.1540 14.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.1020 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0450 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 120.0750 13.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (479) 52_2H42_II260802140919497942493a > (479) CCCC(C)C1CCC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (479) -14.2 > (479) 421.53 > (479) 2.42 > (479) 99.0 > (479) 0.588 > (479) 1 > (479) 16 > (479) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943672a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.3180 124.4720 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8990 123.0810 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8190 122.4460 6.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 33.6800 120.9330 6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 120.4760 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 121.2560 7.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.5880 8.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.3640 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 120.1240 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.9020 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9160 12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.1430 12.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.3640 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.5620 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 119.4330 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.6680 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 120.9800 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.4230 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 122.7390 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8980 123.6340 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1560 123.1910 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 122.0790 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2490 121.8320 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.1030 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.2040 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 119.7370 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.4910 15.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.6700 13.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 122.6370 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 123.3740 8.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 123.1940 6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 29 31 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (480) 52_2H42_II260802140919497943672a > (480) CCC1CCN(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (480) -14.2 > (480) 420.47 > (480) 2.46 > (480) 114.8 > (480) 0.67 > (480) 0 > (480) 14 > (480) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497943672b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.1600 121.8140 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0860 122.8500 7.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9610 122.3070 6.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 33.6980 120.8100 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 120.4740 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5270 121.3100 7.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.7220 8.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.4800 9.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.2400 9.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 120.0010 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.9980 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.2240 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.4610 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.6580 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.5340 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 119.7670 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.0730 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 121.5150 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.8240 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.7140 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.2760 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 122.1680 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1680 121.9210 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 120.1670 13.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.2510 14.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.7840 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.5240 15.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7350 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 122.6790 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 123.4640 8.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 123.1620 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 29 31 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (481) 52_2H42_II260802140919497943672b > (481) CCC1CCN(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (481) -14.2 > (481) 420.47 > (481) 2.46 > (481) 114.8 > (481) 0.67 > (481) 0 > (481) 13 > (481) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947685a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 30.5700 119.9000 5.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 119.5240 7.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9080 119.7440 7.9030 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7520 120.3470 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 119.6620 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 120.2170 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5590 121.4790 5.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 122.1860 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 121.6260 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.6100 8.3080 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7140 120.4570 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1720 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 120.0140 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 120.1160 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.3770 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.5470 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 120.8150 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5050 119.7390 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 120.0350 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7940 121.3580 10.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5390 121.8570 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 123.1580 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8210 124.0920 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.5440 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 122.4080 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 122.0960 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.5280 13.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.0360 14.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.9810 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.8860 15.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.9750 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 6 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 9 4 1 0 31 14 1 0 25 20 1 0 M END > (482) 52_2H42_II260802140919497947685a > (482) CC1C(c2ccccc2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (482) -14.2 > (482) 411.47 > (482) 3.83 > (482) 94.5 > (482) 0.534 > (482) 0 > (482) 15 > (482) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948268b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.2830 123.7780 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2330 122.8530 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 123.2380 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1500 122.1080 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5250 121.8230 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 120.6070 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.3790 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3840 120.3340 9.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 120.5490 8.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6130 119.2280 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 119.4200 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6350 119.9050 5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 120.5100 6.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 121.3620 7.2170 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4690 122.6380 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 123.8570 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3180 123.8480 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.1040 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2090 119.9050 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.9500 12.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 120.1880 11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.1960 12.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.3200 14.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.8340 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.6050 15.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.7300 13.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 119.5300 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 119.7830 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 121.0680 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 121.5630 9.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 17 15 1 0 26 20 1 0 M CHG 1 13 1 M END > (483) 52_2H42_II260802140919497948268b > (483) Nc1nc2cc(-c3c(C4CCC[NH2+]C4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (483) -14.2 > (483) 405.48 > (483) 1.53 > (483) 111.1 > (483) 0.612 > (483) 1 > (483) 14 > (483) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949056a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.5270 120.7460 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 119.7970 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2480 118.3630 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.2260 7.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.7350 8.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 120.4810 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.3020 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 120.0590 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0490 120.0160 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.2160 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.4540 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.6630 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7210 119.5420 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.7870 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 121.1010 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 121.5500 10.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.8660 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8610 123.7670 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 123.3090 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 122.1940 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 121.9360 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.1400 13.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.2340 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 119.7830 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.5210 15.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.7530 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8040 121.3240 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 121.3010 5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3890 122.7250 7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (484) 52_2H42_II260802140919497949056a > (484) CC(C)C(Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (484) -14.2 > (484) 395.46 > (484) 3.37 > (484) 103.8 > (484) 0.686 > (484) 0 > (484) 14 > (484) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949071b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1590 124.1060 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 123.1450 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.5000 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 122.3390 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 122.0000 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.7100 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.4400 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.2630 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.2920 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 121.6270 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 121.7800 6.6200 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0510 120.5190 5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3350 120.6450 4.9770 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3880 119.6100 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9350 119.8730 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3260 121.3370 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2460 122.3240 6.5480 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9470 122.0440 5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 122.2360 7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.9980 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.9300 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 120.1040 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3530 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.5850 13.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.1630 14.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.1320 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.1210 15.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 120.0530 13.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 119.6480 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.9700 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 121.3060 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 121.8410 10.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 18 13 1 0 M CHG 1 11 1 M END > (485) 52_2H42_II260802140919497949071b > (485) Nc1nc2cc(-c3c(CC[NH+]4CC5CCCC(C5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (485) -14.2 > (485) 433.54 > (485) 1.56 > (485) 99.0 > (485) 0.58 > (485) 1 > (485) 14 > (485) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949682a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1540 124.2280 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0510 123.2500 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 123.5680 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.4040 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 122.0330 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.7610 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.4320 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9500 120.2590 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.3380 8.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3390 119.2850 8.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3570 119.2880 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 119.3510 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 120.1720 7.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0070 121.5130 6.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 122.6120 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6190 123.8340 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 123.5830 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2270 122.1060 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.0400 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 119.9530 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0890 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.3300 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.5440 13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.0780 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 120.0660 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.0420 15.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 120.0200 13.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.7340 11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 120.0800 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 121.4090 10.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 121.9670 10.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 14 1 0 27 21 1 0 M CHG 1 14 1 M END > (486) 52_2H42_II260802140919497949682a > (486) Nc1nc2cc(-c3c(C4CCCC4[NH+]4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (486) -14.2 > (486) 419.51 > (486) 1.62 > (486) 99.0 > (486) 0.599 > (486) 1 > (486) 17 > (486) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950650a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.7210 117.8020 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8130 119.0510 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 119.5360 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2030 118.8940 6.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.8570 8.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9600 120.5970 9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.3100 9.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 120.0550 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.0760 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.3360 11.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.5890 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6670 120.7920 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.6630 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.8990 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.2090 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 121.6500 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 122.9680 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8410 123.8620 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 123.4200 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.3090 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 122.0630 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.2880 13.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.3850 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.8700 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.5960 15.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.7970 13.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1760 121.9310 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 123.1920 8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 122.3480 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 6 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (487) 52_2H42_II260802140919497950650a > (487) CCC(=O)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (487) -14.2 > (487) 393.45 > (487) 3.03 > (487) 111.6 > (487) 0.689 > (487) 0 > (487) 15 > (487) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950823a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1840 123.8490 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1450 122.9290 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 123.3340 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0960 122.2080 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 121.9150 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9160 120.6320 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.3990 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 120.3710 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 120.6310 8.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0700 119.5020 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 118.2170 8.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 122.0180 7.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 123.0750 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 122.2760 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 122.7540 6.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2920 121.8310 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0990 120.4540 5.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 119.9800 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.9010 7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.1320 9.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 119.9230 11.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 119.9670 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.2080 12.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.2140 13.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.3470 14.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 119.8590 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 119.6380 15.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.7470 13.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9710 119.5500 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6680 119.8310 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 121.1480 10.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 121.6320 10.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 19 14 1 0 M END > (488) 52_2H42_II260802140919497950823a > (488) Nc1nc2cc(-c3c(C4(CO)CCc5ccccc54)ccc4c3OCC(=O)N4)ccn2n1 > (488) -14.2 > (488) 427.46 > (488) 2.53 > (488) 114.8 > (488) 0.463 > (488) 0 > (488) 11 > (488) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953198a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.8070 121.4560 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1630 120.8470 6.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 119.3910 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 121.1140 7.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6040 119.8000 8.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 119.9220 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.6580 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 119.7410 11.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.0590 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.2860 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.2080 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 120.4170 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8440 119.3010 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 119.5530 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 120.8680 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 121.3280 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 122.6440 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0320 123.5510 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 123.0740 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 121.9530 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 121.6890 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.6440 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.3640 14.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.3760 14.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.5060 16.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 120.1630 13.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4420 121.7860 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 122.8980 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1900 123.4570 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7250 122.8850 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 121.8140 5.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 121.2980 6.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (489) 52_2H42_II260802140919497953198a > (489) C[NH+](C)C(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cccnc1 > (489) -14.2 > (489) 430.49 > (489) 1.13 > (489) 111.9 > (489) 0.438 > (489) 1 > (489) 15 > (489) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955085b RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 31.5410 123.5620 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 122.3080 7.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5470 121.1400 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 120.1410 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 121.7160 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.4970 8.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1300 119.1920 7.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9160 119.1110 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8010 117.8070 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0300 119.9520 7.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0670 120.2810 9.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.9660 9.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 119.7640 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.8710 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.1640 11.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.3560 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 120.6170 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8000 119.5300 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 119.8200 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 121.1490 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 121.6420 10.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 122.9520 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0890 123.8850 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 123.3510 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 122.2110 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 121.9060 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.2180 13.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.3090 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 119.7920 14.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 119.5720 15.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.6480 13.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 8 10 2 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (490) 52_2H42_II260802140919497955085b > (490) COC(C)(C)C(OC(C)=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (490) -14.2 > (490) 425.45 > (490) 2.34 > (490) 130.1 > (490) 0.596 > (490) 0 > (490) 15 > (490) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956049a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.9120 120.0490 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 118.9940 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 117.9760 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 119.5390 7.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3520 119.7810 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 121.2200 6.0180 N 0 0 1 0 0 0 0 0 0 0 0 0 30.5240 121.6700 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 122.1820 7.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0470 123.5930 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 122.1450 8.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.7390 8.6790 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9160 120.4710 10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 120.2410 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 120.0000 11.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 119.9860 12.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.2160 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.4680 11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.7270 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 119.6500 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.9390 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 121.2520 10.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.7320 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 123.0190 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0810 123.9260 9.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 123.4110 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.3000 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 122.0100 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.2470 13.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 119.8350 14.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.7050 14.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 119.5240 15.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 119.7610 13.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 2 6 1 11 1 M END > (491) 52_2H42_II260802140919497956049a > (491) CC(C)C1C[NH+](C)C(C)C[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (491) -14.2 > (491) 437.55 > (491) -0.23 > (491) 103.4 > (491) 0.453 > (491) 2 > (491) 17 > (491) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956648a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4350 124.1480 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9280 122.7440 6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7170 121.6580 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1650 120.3320 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8460 120.1630 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 121.2450 6.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5480 121.0010 6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 119.8540 7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.3240 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.2510 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 119.9810 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.8970 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.0720 12.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.3340 12.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.4260 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4510 120.7150 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4430 119.6530 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 119.9700 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7590 121.3020 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 121.8240 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 123.1240 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8340 124.0760 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.4900 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 122.3400 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0690 122.0050 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.5650 13.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.1560 14.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 120.0950 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.0640 15.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.0050 13.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 122.5650 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 123.5480 6.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (492) 52_2H42_II260802140919497956648a > (492) Cc1cccn(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1=O > (492) -14.2 > (492) 430.47 > (492) 2.41 > (492) 116.5 > (492) 0.502 > (492) 0 > (492) 14 > (492) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958416a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1030 123.7570 10.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0490 122.8190 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 123.2140 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 122.0710 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.7840 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.5410 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.3820 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1510 120.3360 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.5230 8.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 119.9050 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 121.0060 6.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0310 122.3270 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 123.4380 6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3480 122.7630 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2900 121.3680 6.7210 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7690 121.3520 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 121.2870 4.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5420 120.5270 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 120.1830 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 120.0460 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.0820 12.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.2550 12.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.2490 13.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.4110 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.0110 14.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.8340 16.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.9190 13.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8550 119.4470 11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.7090 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 121.0150 10.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 121.5190 10.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 11 1 0 27 21 1 0 18 11 1 0 M CHG 1 17 1 M END > (493) 52_2H42_II260802140919497958416a > (493) Nc1nc2cc(-c3c(OCC45CCCC4C[NH2+]C5)ccc4c3OCC(=O)N4)ccn2n1 > (493) -14.2 > (493) 421.48 > (493) 1.05 > (493) 120.4 > (493) 0.579 > (493) 1 > (493) 15 > (493) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964113a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1920 123.9180 9.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0870 122.9470 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 123.2900 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 122.1210 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3200 121.7690 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.4820 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 120.2080 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 119.9630 9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 119.8830 8.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.9680 7.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4230 122.1990 7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 122.7500 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 124.0070 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0880 124.3040 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5340 123.3450 5.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9540 122.0750 5.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 121.7940 6.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.5230 6.2980 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6920 119.9710 5.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.7490 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 119.7720 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 119.9970 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.2150 11.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.5150 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 120.1390 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 120.1660 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 120.2380 15.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 120.0380 13.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.4280 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.7590 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.0980 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 121.6480 10.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 10 1 0 28 22 1 0 17 12 1 0 M CHG 1 19 1 M END > (494) 52_2H42_II260802140919497964113a > (494) Nc1nc2cc(-c3c(CC4Cc5ccccc5C4[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (494) -14.2 > (494) 427.49 > (494) 2.01 > (494) 122.2 > (494) 0.462 > (494) 1 > (494) 15 > (494) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966102a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.4730 118.9010 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 118.9440 6.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 119.4100 7.0660 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0470 120.1680 6.2530 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4650 119.8270 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 121.6230 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 122.5850 5.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 121.7050 7.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.4360 8.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0260 120.2270 9.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.9600 9.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.7590 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 119.8340 12.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.1000 11.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.2870 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.5650 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7450 119.4880 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.7940 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.1290 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.6390 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 122.9460 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0890 123.8920 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 123.3280 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 122.1800 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 121.8580 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.1420 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.2340 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.7410 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.5220 15.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.6150 13.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (495) 52_2H42_II260802140919497966102a > (495) CCC1C(C)C(=O)NC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (495) -14.2 > (495) 406.45 > (495) 2.14 > (495) 123.6 > (495) 0.612 > (495) 0 > (495) 14 > (495) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497967182b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0010 121.7190 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0210 122.5640 6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2820 122.2860 4.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 124.0550 6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 122.1830 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.7040 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 120.4590 7.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3210 120.2770 9.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8360 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1200 119.6500 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 119.8960 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.3290 11.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5270 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0880 121.0050 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 122.4270 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4510 122.8010 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 121.8390 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1440 122.0090 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 120.7690 9.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4710 120.4130 9.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 119.8010 9.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7600 120.4780 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 120.0730 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.6360 12.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.1630 14.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 119.8990 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.7820 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.7320 13.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 119.1720 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2510 119.6370 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.9210 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 121.5470 7.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 1 M END > (496) 52_2H42_II260802140919497967182b > (496) CC(C)(C)CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC[NH2+]1 > (496) -14.2 > (496) 435.55 > (496) 2.69 > (496) 111.1 > (496) 0.583 > (496) 1 > (496) 12 > (496) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967643a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 32.4110 120.7440 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.2120 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 119.6760 7.6880 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2600 119.7250 8.2560 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0950 120.3140 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0730 121.4830 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8770 121.6840 6.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 120.6470 6.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 120.5440 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 119.7870 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.6340 8.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9000 120.3800 10.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 120.1350 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8560 119.9090 11.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 119.9470 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.2050 12.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.4170 11.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.7070 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 119.6980 11.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 120.0130 11.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.2910 11.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.7980 10.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9720 123.0330 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0530 123.9500 10.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 123.3810 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 122.2760 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.9430 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2200 13.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.2870 15.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.8000 15.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.5610 16.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.7060 14.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 4 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 3 1 0 17 12 1 0 27 18 2 0 10 5 2 0 32 15 1 0 26 21 1 0 M END > (497) 52_2H42_II260802140919497967643a > (497) CCC1C(c2cnn(C)c2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (497) -14.2 > (497) 429.48 > (497) 2.95 > (497) 112.4 > (497) 0.516 > (497) 0 > (497) 14 > (497) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497969893a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.6770 119.0480 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 119.8810 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4650 120.7510 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 121.5020 6.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 121.3720 7.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 122.1170 8.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2060 122.3090 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6100 122.1040 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 123.4880 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.5030 8.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.3480 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.0670 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.9240 11.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 120.0540 12.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3310 12.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.4810 11.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.7810 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.7480 11.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 120.0870 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.4140 10.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 121.9540 10.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 123.2400 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2000 124.2010 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.5760 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.4230 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 122.0640 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5260 13.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.0360 14.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.9660 15.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.8850 16.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.9290 13.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3760 119.7600 8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 2 0 32 2 1 0 9 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (498) 52_2H42_II260802140919497969893a > (498) Cc1ccc(OC2CC2)c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (498) -14.2 > (498) 427.46 > (498) 3.83 > (498) 103.8 > (498) 0.513 > (498) 0 > (498) 15 > (498) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497970431a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.6430 121.3310 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4690 121.1010 5.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1110 120.5200 5.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9100 119.7580 4.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1230 120.9330 6.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 120.5750 6.0640 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8180 121.7940 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 121.9470 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.5040 8.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0750 120.3680 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.2370 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0000 120.1320 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 120.1610 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.3060 12.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2280 120.4180 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.6060 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 119.4690 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.6930 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.0000 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 121.4310 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 122.7490 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9220 123.6340 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 123.2130 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1070 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 121.8730 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.4080 13.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 119.9470 14.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.0220 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9790 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.0760 13.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1960 119.6180 7.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (499) 52_2H42_II260802140919497970431a > (499) CCC(=O)NC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (499) -14.2 > (499) 420.47 > (499) 2.47 > (499) 123.6 > (499) 0.596 > (499) 0 > (499) 14 > (499) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971060a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.5960 121.7210 4.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 122.6690 5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 122.0560 7.1390 N 0 0 1 0 0 0 0 0 0 0 0 0 34.1370 122.3460 7.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6580 122.4640 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 121.5920 7.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1220 121.2020 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 119.6790 6.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 119.2120 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.2710 8.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8410 120.2070 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 119.8730 10.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.8000 11.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.0320 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.3300 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 120.4160 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5840 120.6710 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5970 119.5860 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 119.8670 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 121.1850 10.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6300 121.6710 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 122.9690 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9110 123.8880 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.3710 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 122.2450 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.9520 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.6040 13.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.1630 14.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.0930 14.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.0820 16.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.9780 13.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (500) 52_2H42_II260802140919497971060a > (500) CC[NH+](C)CC1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (500) -14.2 > (500) 421.53 > (500) 1.73 > (500) 99.0 > (500) 0.583 > (500) 1 > (500) 16 > (500) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971526a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.4980 123.8320 6.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 123.4170 6.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3890 122.9200 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 121.4120 7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.8170 8.1770 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7780 120.5480 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 120.3800 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.1280 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.0670 12.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.2650 11.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.5150 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 120.7620 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5260 119.6700 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 119.9550 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7940 121.2810 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5460 121.7740 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 123.0820 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8180 124.0120 10.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 123.4800 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 122.3440 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 122.0480 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 120.1900 13.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.1950 14.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.7810 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.5040 15.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.7910 13.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2910 119.7010 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0570 118.8430 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 120.1790 7.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 5 1 M END > (501) 52_2H42_II260802140919497971526a > (501) C#CCC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (501) -14.2 > (501) 391.46 > (501) 1.26 > (501) 99.0 > (501) 0.569 > (501) 1 > (501) 15 > (501) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497971729b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.3850 119.2520 5.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6610 120.4910 5.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 120.1930 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 120.5160 5.9900 N 0 0 1 0 0 0 0 0 0 0 0 0 32.9640 121.5740 6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 122.3210 7.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6570 121.7320 8.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5340 120.3360 8.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 120.1970 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.8970 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 119.7910 11.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9790 12.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.2690 12.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 120.3790 11.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.6570 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.5830 11.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 119.8710 11.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 121.1780 10.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 121.6430 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.9140 10.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2410 123.7980 9.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 123.3040 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 122.2240 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3590 121.9390 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.5120 13.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.1650 15.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.0280 15.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.9810 16.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 119.9010 14.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 121.9880 6.7860 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9420 120.9770 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 6 31 4 1 0 30 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (502) 52_2H42_II260802140919497971729b > (502) CCC[NH+]1CC2C(Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2C1 > (502) -14.2 > (502) 419.51 > (502) 1.02 > (502) 99.0 > (502) 0.574 > (502) 1 > (502) 16 > (502) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497974493a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9160 122.2770 5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7370 122.6830 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9140 123.5190 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 123.4900 6.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 122.9540 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 121.6440 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 121.2920 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.0120 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 119.5900 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.5270 8.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 120.3320 9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.2230 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 120.0360 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 119.9920 12.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.1360 11.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 120.3050 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8100 120.5730 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.4910 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 119.7890 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 121.1200 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 121.6310 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0790 122.9380 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1430 123.8810 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 123.3200 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 122.1730 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 121.8600 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.0740 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2550 14.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.8390 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.6190 15.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 119.7880 13.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 4 1 M END > (503) 52_2H42_II260802140919497974493a > (503) CC(C)[NH2+]Cc1cccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (503) -14.2 > (503) 418.48 > (503) 1.57 > (503) 116.1 > (503) 0.455 > (503) 1 > (503) 14 > (503) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497975148b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.7960 119.7170 4.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5780 120.5790 5.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2100 119.7070 6.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6770 121.5660 5.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 121.1480 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 122.0840 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 121.6720 7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.2550 8.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.2500 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.1090 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 120.0880 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.1980 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.3320 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.3610 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.5220 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.3780 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4710 119.5840 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 120.8790 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.2950 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 122.6110 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8380 123.4840 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.0840 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 121.9900 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.7720 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.4940 13.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.1470 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.2270 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 120.2560 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 120.1970 13.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 123.4070 7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3180 123.7410 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 122.8550 5.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 2 0 30 31 1 0 31 32 2 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (504) 52_2H42_II260802140919497975148b > (504) CC(O)c1cc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccn1 > (504) -14.2 > (504) 430.47 > (504) 2.54 > (504) 127.7 > (504) 0.444 > (504) 0 > (504) 15 > (504) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980939a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 27.7770 120.0770 6.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 119.1610 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 119.4460 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.7590 8.2610 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5130 121.4720 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 122.6250 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 122.3110 5.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3250 123.7630 6.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1220 120.4810 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 120.2230 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0380 119.9740 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 119.9720 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8370 120.2050 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.4550 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8160 120.6670 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 119.5410 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 119.7780 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 121.0890 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.5280 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 122.8440 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9960 123.7420 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 123.2980 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 122.1890 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 121.9400 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9800 120.1320 13.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.3310 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 119.8020 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 119.5390 15.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.7060 13.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (505) 52_2H42_II260802140919497980939a > (505) CC=CC(CC(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (505) -14.2 > (505) 392.4 > (505) 1.11 > (505) 134.7 > (505) 0.621 > (505) -1 > (505) 13 > (505) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497983053a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.0470 121.1740 6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3100 121.9310 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 121.6770 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 122.8890 8.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 123.9620 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6960 121.3860 6.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 120.0350 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.4740 5.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 119.4060 7.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.3460 8.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9680 120.2480 9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.0360 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.9430 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.0720 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.2870 11.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1450 120.3750 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.5790 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4530 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.6900 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.9990 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6900 121.4420 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 122.7570 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 123.6520 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 123.2030 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.0920 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2060 121.8440 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.3640 13.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.5940 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.1420 14.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.0090 15.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.9550 13.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (506) 52_2H42_II260802140919497983053a > (506) CCC1(CC)OC(=O)NC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (506) -14.2 > (506) 422.45 > (506) 2.65 > (506) 132.9 > (506) 0.589 > (506) 0 > (506) 15 > (506) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988844a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.6010 123.9790 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 122.6760 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 121.7920 5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4060 121.1230 6.1020 N 0 0 1 0 0 0 0 0 0 0 0 0 31.8870 120.3780 7.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.5880 8.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2080 120.3550 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 120.1690 10.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0790 119.9700 11.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 119.9600 12.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.1630 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.3780 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8770 120.6360 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8960 119.5440 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5870 119.8320 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 121.1610 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 121.6530 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1450 122.9630 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 123.8940 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 123.3600 10.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 122.2240 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4570 121.9220 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.2170 13.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 119.7910 14.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.7240 14.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.5830 15.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.7790 13.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5450 119.6830 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 120.3820 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9360 121.3460 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 122.0230 6.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4420 122.0680 8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 31 30 1 1 31 32 1 0 31 4 1 0 32 6 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 4 1 M END > (507) 52_2H42_II260802140919497988844a > (507) C=CC[NH+]1CC2(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CCCC1C2 > (507) -14.2 > (507) 431.52 > (507) 1.57 > (507) 99.0 > (507) 0.545 > (507) 1 > (507) 14 > (507) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497989156a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.9330 125.0150 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0860 123.9850 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 123.3340 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 122.9230 7.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 121.4950 6.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3200 121.3490 5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 119.9390 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 119.5770 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.8390 7.9150 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3800 120.5380 9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 120.3780 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 120.1320 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 120.0570 12.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.2220 11.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.4570 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0150 120.6110 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 119.4680 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 119.6810 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 120.9790 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 121.3970 10.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1360 122.7030 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1340 123.5670 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 123.1710 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1240 122.0880 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.8720 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.1040 12.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.1950 14.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.7810 14.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.5130 15.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 119.7900 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (508) 52_2H42_II260802140919497989156a > (508) C=CC[NH2+]C1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (508) -14.2 > (508) 405.48 > (508) 1.69 > (508) 111.2 > (508) 0.56 > (508) 1 > (508) 16 > (508) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497991645b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.9980 122.5590 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2440 121.2320 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 120.7140 6.3500 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4250 119.9350 6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6680 120.7340 7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9070 121.9440 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1620 122.7080 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 122.6140 5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 121.7230 5.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.2270 8.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6560 118.9440 7.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0800 120.1210 9.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.8520 9.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 119.7480 11.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 119.9220 12.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 120.1970 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 120.2980 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.5730 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 119.4950 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 119.7990 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 121.1300 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 121.6360 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0750 122.9410 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1380 123.8830 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 123.3220 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 122.1790 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 121.8600 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.3180 13.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.5540 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0320 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.8880 15.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.7930 13.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (509) 52_2H42_II260802140919497991645b > (509) C=C(C1CC=C(C)CC1)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (509) -14.2 > (509) 431.5 > (509) 3.65 > (509) 114.8 > (509) 0.543 > (509) 0 > (509) 14 > (509) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497993577a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.8920 123.6780 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 122.7920 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1460 123.2540 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 122.1480 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.9100 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.6440 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.4540 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.4240 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.5640 8.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 122.0320 8.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3290 122.3370 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 121.2380 6.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4870 122.0060 5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 123.3210 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 123.6390 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.2270 10.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.0750 11.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1230 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.3150 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.3210 13.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.4750 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 120.0570 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.8800 16.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.9520 13.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8080 119.5080 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 119.7350 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.0430 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.4760 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 11 1 0 24 18 1 0 M END > (510) 52_2H42_II260802140919497993577a > (510) Nc1nc2cc(-c3c(CCC4CC=CC4)ccc4c3OCC(=O)N4)ccn2n1 > (510) -14.2 > (510) 375.43 > (510) 3.21 > (510) 94.5 > (510) 0.683 > (510) 0 > (510) 12 > (510) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497995523a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8960 123.5960 10.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 122.7110 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 123.1660 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.0620 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.8290 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6430 120.5630 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 120.3830 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 120.2220 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.2420 8.6090 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3130 121.6590 7.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 121.5820 6.4950 N 0 0 2 0 0 0 0 0 0 0 0 0 29.7970 120.6250 5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 119.2260 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 119.2730 7.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3370 119.7860 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2070 121.1970 6.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7970 121.3280 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2370 120.0230 4.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.9680 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 119.9280 11.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1150 12.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.3340 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.5580 13.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.2050 14.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 120.1950 15.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 120.2190 16.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 120.0980 13.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7210 119.4270 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 119.6510 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 120.9580 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 121.3940 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 6 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 16 11 1 0 M CHG 2 11 1 18 1 M END > (511) 52_2H42_II260802140919497995523a > (511) Nc1nc2cc(-c3c(C4C[NH+]5CCC4CC5C[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (511) -14.2 > (511) 421.51 > (511) -0.69 > (511) 126.6 > (511) 0.445 > (511) 2 > (511) 17 > (511) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999045a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.2260 120.2830 9.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4470 120.6710 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 119.7530 9.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 120.4490 10.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 120.1010 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 121.0500 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.6430 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.4580 9.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.6800 8.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1280 119.3930 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 119.8860 5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1180 120.9080 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3940 121.4140 7.1710 N 0 0 1 0 0 0 0 0 0 0 0 0 31.3560 122.9140 7.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 123.5340 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3830 123.7320 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7450 123.4370 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 122.6340 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.0580 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 119.8640 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.0560 12.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.4410 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.6890 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.1830 14.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.9830 14.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.8610 15.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.8820 13.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 122.4250 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0180 122.7440 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 121.7680 10.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.8950 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 15 1 0 27 21 1 0 M CHG 1 13 1 M END > (512) 52_2H42_II260802140919497999045a > (512) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (512) -14.2 > (512) 419.51 > (512) 1.83 > (512) 99.0 > (512) 0.599 > (512) 1 > (512) 12 > (512) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131504072a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6160 122.3750 15.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.9220 15.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.1750 14.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0890 120.9170 13.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.5520 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.9070 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.6270 9.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0640 120.9670 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 121.7030 7.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 121.8400 6.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 121.1690 6.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.6460 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.9110 8.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 120.1900 8.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 120.1040 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3330 121.1420 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.9900 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.6290 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9390 118.8790 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8030 119.5340 9.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4260 120.2100 9.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0430 120.9900 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1050 121.1630 6.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8540 120.2410 5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 120.8500 5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3510 120.3250 3.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6890 122.1240 5.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3600 122.2870 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3410 123.5080 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 119.9140 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.6060 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.8020 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.6030 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (513) 52_2H42_II260802142803131504072a > (513) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCn3cc(C)nc3C)c2NC1=O > (513) -14.2 > (513) 445.55 > (513) 1.8 > (513) 90.6 > (513) 0.599 > (513) 1 > (513) 13 > (513) A:HOH86;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131507139a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.6320 122.2040 15.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6220 120.6820 15.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.0550 14.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5460 120.6680 13.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.5090 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4570 120.7420 11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 120.6330 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2780 120.8650 8.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7160 121.0650 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 121.2240 6.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 121.1380 7.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 120.8930 8.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 120.7270 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5100 120.4350 9.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 121.3530 7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 121.1880 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4100 120.3200 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.1060 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6610 119.7740 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0140 119.6090 9.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 35.5260 119.2570 9.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6160 120.5780 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4640 121.4190 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9280 122.6150 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5700 122.9280 7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 122.0500 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2940 120.8870 8.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5750 120.2010 12.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.0510 13.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7230 120.0940 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.0680 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (514) 52_2H42_II260802142803131507139a > (514) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC3Cc4ccccc43)c2NC1=O > (514) -14.2 > (514) 415.52 > (514) 2.62 > (514) 72.8 > (514) 0.688 > (514) 1 > (514) 13 > (514) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315116674a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2460 122.4120 15.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 121.0590 15.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.2430 14.6560 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6610 120.8430 13.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.5640 12.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5420 120.8570 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.6260 9.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3070 120.9120 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7510 121.2000 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 121.3760 6.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 121.1930 7.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 120.9090 8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 120.6230 9.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5230 121.1140 9.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2780 120.7430 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 121.3640 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3870 120.1460 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 119.8860 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5990 119.4360 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8510 118.1600 11.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8310 117.3080 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5950 117.6560 10.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 115.9410 11.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2520 114.8350 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6710 115.6270 12.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8420 115.6790 13.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2400 116.0410 14.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9980 115.9780 12.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5950 120.0760 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.8260 13.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7720 119.9710 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8040 15.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (515) 52_2H42_II2608021428031315116674a > (515) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CNC(=O)C3(C)C=CCC3)c2NC1=O > (515) -14.2 > (515) 436.54 > (515) 1.71 > (515) 101.9 > (515) 0.621 > (515) 1 > (515) 14 > (515) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131530730a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0770 121.9750 16.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6660 120.5880 16.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2810 120.0050 14.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6970 120.6620 13.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.4560 12.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 120.6670 11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.5330 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4610 120.7670 9.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 121.2450 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8800 121.3620 6.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8110 120.9610 7.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0910 120.6160 8.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 120.1720 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 120.5430 9.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4860 120.2350 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 121.0150 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6010 120.2080 10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.9790 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8370 119.5850 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3410 119.9730 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5160 120.4650 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 121.4360 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6530 122.1920 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8910 123.4140 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1870 123.9330 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3910 125.1570 6.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2370 123.0460 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0250 121.8180 7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7390 120.1240 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9980 13.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 120.0570 15.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 120.0570 16.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (516) 52_2H42_II260802142803131530730a > (516) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ccc([O-])cc3)c2NC1=O > (516) -14.2 > (516) 428.49 > (516) 1.4 > (516) 95.8 > (516) 0.617 > (516) 0 > (516) 17 > (516) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802142803131538610a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.1110 122.4240 16.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.9350 16.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.1800 15.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8490 120.8600 13.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.4940 12.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.8100 11.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5530 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.8970 9.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 121.6100 7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4360 121.7500 6.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3630 121.1240 7.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5390 120.6140 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4430 119.9290 9.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 120.2520 8.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 120.1440 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 121.1330 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 119.9520 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.6210 11.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6730 118.9760 11.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5160 118.8080 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8510 119.8080 9.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7240 119.3410 8.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1650 117.7140 8.7060 S 0 0 0 0 0 0 0 0 0 0 0 0 35.2000 117.6300 10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1090 116.3490 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6480 115.1340 10.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3630 114.3490 11.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 115.0510 12.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5060 116.3240 12.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 119.9130 12.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7320 13.9340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 119.9690 15.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.9240 16.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 20 2 0 29 25 2 0 16 11 1 0 M CHG 1 14 1 M END > (517) 52_2H42_II260802142803131538610a > (517) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Nc3ccsc3-c3nc[nH]n3)c2NC1=O > (517) -14.2 > (517) 463.55 > (517) 2.33 > (517) 126.4 > (517) 0.36 > (517) 1 > (517) 16 > (517) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131556573a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.8010 122.5340 16.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 121.0380 16.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.2860 14.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5880 120.8380 13.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.5110 12.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6140 120.6900 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 120.4550 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5550 120.6390 8.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0570 120.7660 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0810 120.9000 6.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 120.8660 7.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 120.6820 8.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 120.5780 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7790 120.2620 9.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5650 121.1240 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6740 120.9000 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5990 120.0290 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.8270 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7600 119.3830 11.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3420 119.4940 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4740 118.4640 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0100 117.4190 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4730 116.1170 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9640 115.3310 11.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5560 113.5450 12.1720 Br 0 0 0 0 0 0 0 0 0 0 0 0 34.0320 115.8470 12.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5830 117.1650 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0590 117.9350 11.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6350 120.0970 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.0160 13.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 120.2090 15.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 120.2280 16.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (518) 52_2H42_II260802142803131556573a > (518) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCc4cc(Br)ccc43)c2NC1=O > (518) -14.2 > (518) 494.41 > (518) 3.58 > (518) 72.8 > (518) 0.585 > (518) 1 > (518) 16 > (518) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131562939a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8570 122.4450 16.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 121.8370 16.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 120.3540 15.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3700 120.1710 14.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.2160 13.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1050 120.3830 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6060 120.3900 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.5560 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9890 120.4470 8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 120.6320 7.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 120.8370 8.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3610 120.8060 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 120.9610 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1270 121.5660 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6000 120.9320 9.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5800 121.1250 8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 120.2430 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 120.0750 11.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3450 119.9000 11.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 118.7200 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2080 117.5460 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5030 116.9000 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0760 115.8250 12.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3550 115.3920 12.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8830 114.3570 13.2790 F 0 0 0 0 0 0 0 0 0 0 0 0 36.0680 116.0250 11.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6520 115.4990 11.1720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.4990 117.1020 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3450 120.0560 13.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.8420 14.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 119.8760 15.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.6010 16.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (519) 52_2H42_II260802142803131562939a > (519) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3ccc(F)c(Cl)c3)c2NC1=O > (519) -14.2 > (519) 455.94 > (519) 3.31 > (519) 72.8 > (519) 0.62 > (519) 1 > (519) 18 > (519) A:HOH86;A:Y612;A:H613;A:N661;A:D764;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:K812;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823307139a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.9580 122.0530 15.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 120.8130 16.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.0860 15.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9200 120.8150 13.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.4920 12.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 120.8310 11.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.5920 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.9970 9.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 121.8280 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6820 121.9120 7.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 121.1130 7.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8820 120.5200 8.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 119.5630 9.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 119.6980 8.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 119.7670 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4970 120.9860 6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.0040 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 119.6910 9.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3130 120.0600 9.3710 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3940 118.9410 9.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8290 119.7490 7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7200 119.7990 6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6550 120.9100 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7100 121.9310 6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8170 121.8490 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9040 120.7400 8.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.6860 11.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.9270 12.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.6460 14.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.8210 15.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.6840 16.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 26 21 1 0 M CHG 1 14 1 M END > (520) 52_2H42_II260802143321823307139a > (520) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3Cc4ccccc43)cc2NC1=O > (520) -14.2 > (520) 415.52 > (520) 2.62 > (520) 72.8 > (520) 0.688 > (520) 1 > (520) 14 > (520) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233107373b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9580 122.3480 16.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6260 120.8650 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.1630 14.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8090 120.8440 13.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.5230 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.7570 11.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.5210 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.8130 8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 121.6170 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2580 121.7080 6.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 120.9430 7.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 120.3390 8.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 119.4370 9.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.7660 8.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 119.8670 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 120.9540 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.0470 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7120 119.7690 8.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7750 120.8290 8.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 120.3390 7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2580 120.2410 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9930 119.6810 6.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1350 119.6390 5.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4470 119.2740 4.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4720 119.1670 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1010 119.4240 4.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7930 119.7880 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8300 119.9250 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.8200 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 120.0590 12.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 119.8890 13.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 120.0710 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.0720 15.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 2 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (521) 52_2H42_II2608021433218233107373b > (521) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cnn4ccccc34)cc2NC1=O > (521) -14.2 > (521) 443.53 > (521) 2.17 > (521) 90.1 > (521) 0.495 > (521) 1 > (521) 14 > (521) A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233129092a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.9960 122.0300 16.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 121.7710 15.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.2910 15.1510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4690 120.0240 14.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.1630 12.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1640 120.2670 11.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6580 120.3680 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.5110 9.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 119.8030 8.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4800 120.1100 7.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8730 121.0080 8.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 121.3510 9.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0890 122.3830 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6010 122.3170 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.4560 8.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4860 121.3540 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 120.3610 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6580 120.4500 8.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 119.2960 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.3670 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 120.5960 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2760 120.6140 4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 121.7730 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 123.1540 6.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6740 123.9560 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5950 123.0280 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4730 124.6370 5.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 121.6810 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.2490 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4110 120.1530 12.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 120.0040 13.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 119.9380 14.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.6750 15.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (522) 52_2H42_II2608021433218233129092a > (522) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C)c(CC(C)C)c3)cc2NC1=O > (522) -14.2 > (522) 445.59 > (522) 3.91 > (522) 72.8 > (522) 0.625 > (522) 1 > (522) 16 > (522) A:HOH86;A:Y612;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823314198a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.0900 122.5730 15.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 121.0700 15.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.2390 14.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9050 120.8380 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.5520 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.8670 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.6300 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.9590 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 121.7950 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3150 121.8430 6.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 121.0640 7.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6190 120.5350 8.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6410 119.6760 9.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 119.8200 8.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 119.7880 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 120.9330 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 120.1110 9.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 119.8570 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2560 120.1880 8.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7400 121.2410 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7810 121.9290 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 122.9250 6.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4870 123.2230 5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0340 124.0920 5.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 37.6580 124.1440 5.4740 S 0 0 0 0 0 0 0 0 0 0 0 0 37.7680 122.8870 6.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5100 122.5090 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1230 121.5140 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.8170 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.0310 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.7680 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 119.9490 14.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.7990 15.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 2 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (523) 52_2H42_II260802143321823314198a > (523) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc4nsnc4c3)cc2NC1=O > (523) -14.2 > (523) 461.57 > (523) 2.53 > (523) 98.5 > (523) 0.476 > (523) 1 > (523) 11 > (523) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823376001c RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4280 122.1840 15.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 120.7180 15.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 119.9740 14.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0010 120.6900 13.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.3470 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.6730 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0460 120.4270 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.8000 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 121.6060 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 121.6960 6.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1080 120.9210 7.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2470 120.3480 8.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 119.4420 8.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9160 119.6230 8.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 119.6490 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9420 120.8170 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 119.8340 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2330 119.5270 9.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6700 120.1110 9.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 35.7160 119.0630 9.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 120.9110 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0900 120.5790 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3500 121.3260 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5540 122.4270 5.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8680 123.2090 4.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4790 122.7790 6.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5930 123.9540 5.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2280 122.0170 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 119.5010 11.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 119.7670 12.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.5030 13.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.7080 15.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 119.6000 16.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (524) 52_2H42_II260802143321823376001c > (524) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)c3ccc(C)c(C)c3)cc2NC1=O > (524) -14.2 > (524) 445.59 > (524) 3.7 > (524) 72.8 > (524) 0.629 > (524) 1 > (524) 14 > (524) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823379735a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2560 122.4220 15.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 121.1120 15.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3680 120.2650 14.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7020 120.7510 13.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.4780 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6010 120.6890 11.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.4590 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3610 120.7270 8.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7430 121.1180 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 121.2610 6.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6470 120.9660 7.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9810 120.6500 8.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 120.2880 9.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5970 120.7300 9.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3110 120.3860 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 121.0830 6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5110 120.0140 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 119.7930 8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3320 120.7120 8.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6230 120.4180 8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6900 121.2670 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 122.4170 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5720 123.1940 7.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3700 124.3050 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1360 124.6890 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0410 123.8830 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2110 122.7220 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1330 121.8740 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 119.8560 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6670 120.0740 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9280 13.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.1120 14.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0670 15.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (525) 52_2H42_II260802143321823379735a > (525) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4ncccc4c3)cc2NC1=O > (525) -14.2 > (525) 440.53 > (525) 2.88 > (525) 85.7 > (525) 0.511 > (525) 1 > (525) 14 > (525) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823380317a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.3480 122.5250 15.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 121.1600 15.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.3860 14.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9330 121.0900 13.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.7210 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 121.0320 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.7360 9.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 121.0810 8.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 121.9280 7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1950 121.9980 6.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.2480 6.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.5960 8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6010 119.6540 8.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 119.7880 8.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 120.0010 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 121.2230 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 120.1260 9.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 119.7870 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8630 120.5430 8.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 119.8710 8.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2360 120.4890 7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2320 121.7770 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1900 122.1610 6.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 122.5270 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9660 123.9780 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 121.9050 7.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.8310 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.1260 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 119.8670 13.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.0900 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.9650 15.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 2 14 1 23 -1 M END > (526) 52_2H42_II260802143321823380317a > (526) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc([O-])c(C)c3)cc2NC1=O > (526) -14.2 > (526) 418.5 > (526) 1.71 > (526) 95.8 > (526) 0.674 > (526) 0 > (526) 12 > (526) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823390862a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0570 122.2440 15.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.9510 16.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.1660 14.8970 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8370 120.7870 13.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.4700 12.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 120.7170 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6250 120.4700 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.8020 8.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 121.6990 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4210 121.8290 6.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4400 121.0060 7.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.3820 8.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6460 119.4600 9.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 119.7890 8.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 119.8590 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2110 120.9670 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9920 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 119.6510 9.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.1110 8.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2510 119.8580 9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6880 120.9960 8.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8760 121.9960 7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7460 122.8210 6.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4940 124.0450 6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9940 122.2970 7.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2500 122.8190 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9840 121.1740 7.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5660 119.7490 11.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.9920 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.7970 13.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 119.9840 15.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.9130 16.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 2 0 16 11 1 0 M CHG 1 14 1 M END > (527) 52_2H42_II260802143321823390862a > (527) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)Cc3cc(C)n(C)n3)cc2NC1=O > (527) -14.2 > (527) 435.51 > (527) 1.2 > (527) 107.7 > (527) 0.586 > (527) 1 > (527) 16 > (527) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260807195421470300192a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7890 122.5900 6.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4920 122.9080 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 122.4710 7.6680 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2580 123.5220 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2180 124.3750 6.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 121.0550 7.3290 N 0 0 2 0 0 0 0 0 0 0 0 0 31.7190 120.7550 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.7140 5.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4860 119.6400 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 119.3140 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8000 120.5480 8.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1850 120.3460 9.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 120.0590 9.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 119.8420 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 119.9160 12.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.2080 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.4280 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8610 120.7290 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 119.6730 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 120.0000 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 121.3380 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 121.8670 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1990 123.1670 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2940 124.1240 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 123.5250 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1080 122.3710 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 122.0280 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.2340 13.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.3550 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 119.8050 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.5520 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.6700 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 4 5 1 0 3 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (528) 52_2H42_II260807195421470300192a > (528) C=CC(CO)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (528) -14.2 > (528) 435.51 > (528) 0.97 > (528) 119.2 > (528) 0.444 > (528) 1 > (528) 14 > (528) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300266a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.5510 124.2800 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2460 123.0660 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2210 122.9590 8.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 122.6200 7.3280 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6720 121.1740 7.1870 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4340 120.7830 5.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.9510 5.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0710 120.0510 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7230 119.6260 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.7530 8.1550 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0170 120.4620 9.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.2260 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.9610 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9370 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.1740 12.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.4370 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 120.6520 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.5280 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.7720 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 121.0830 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 121.5380 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 122.8550 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9200 123.7580 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 123.2900 10.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 122.1720 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 121.9160 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.1080 13.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.1690 14.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.6800 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.3890 15.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.6460 13.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 4 3 1 1 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 4 2 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (529) 52_2H42_II260807195421470300266a > (529) CC1=CC1[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (529) -14.2 > (529) 417.49 > (529) 1.75 > (529) 99.0 > (529) 0.564 > (529) 1 > (529) 14 > (529) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300411b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.6730 122.6740 7.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3130 122.5640 6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 123.7280 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 121.1730 7.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0510 120.1170 6.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1140 121.1820 7.2610 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4080 121.3430 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0590 120.6450 5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1540 119.1780 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 118.9490 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.2600 8.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9510 120.1520 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.8280 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 119.7360 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.9450 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.2410 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.3420 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.6270 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.5610 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.8780 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.2150 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 121.7390 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9850 123.0430 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0650 123.9950 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.4080 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 122.2540 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.9190 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.4960 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.0720 14.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9880 14.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.9630 15.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.8760 13.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (530) 52_2H42_II260807195421470300411b > (530) CC(C)C(C)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (530) -14.2 > (530) 435.55 > (530) 2.46 > (530) 99.0 > (530) 0.585 > (530) 1 > (530) 15 > (530) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900430a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.6980 123.6110 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 122.5420 7.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9430 121.1820 7.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.7910 7.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0280 119.6200 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1720 120.4760 9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.2740 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 120.0060 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9470 12.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.1490 11.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.4120 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8160 120.5760 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 119.4390 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6120 119.6350 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 120.9120 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 121.3290 10.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 122.6340 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9080 123.5050 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 123.0980 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.0080 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2810 121.7960 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.0440 12.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.1120 14.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.6570 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 119.3650 15.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.6570 13.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0290 122.6380 6.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0420 122.0020 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3540 122.1110 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6230 122.8460 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5620 123.4430 5.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2750 123.3430 5.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 3 1 M END > (531) 52_2H42_II260802140919497900430a > (531) CC([NH2+]C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccn1 > (531) -14.1 > (531) 430.49 > (531) 2.09 > (531) 124.0 > (531) 0.445 > (531) 1 > (531) 12 > (531) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900821a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8010 124.0580 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 123.1380 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 123.5380 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 122.4130 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1010 122.1210 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 120.8500 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.5990 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.5930 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.8180 8.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4510 119.5370 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 118.7900 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 119.6660 5.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 121.1540 5.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1820 121.3890 7.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5380 122.8720 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0360 123.1900 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7550 122.9450 6.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1140 123.6410 5.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.3500 9.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 120.1360 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1440 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6010 120.3720 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.4380 13.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 119.8850 14.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.8630 14.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7170 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 119.9470 13.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5500 119.7640 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2360 120.0420 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8150 121.3560 10.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5520 121.8380 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 M END > (532) 52_2H42_II260802140919497900821a > (532) Nc1nc2cc(-c3c(C4CCCCC4CCCO)ccc4c3OCC(=O)N4)ccn2n1 > (532) -14.1 > (532) 421.5 > (532) 3.36 > (532) 114.8 > (532) 0.582 > (532) 0 > (532) 16 > (532) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901745a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.1950 121.9110 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 120.5490 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 120.6340 6.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 119.5760 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 118.4410 7.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.0060 7.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3840 118.8220 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.7420 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 121.9740 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 122.3630 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 121.0800 8.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.7860 9.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 120.6360 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 120.3220 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.1640 12.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.3060 11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.6100 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.7780 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.6290 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 119.8360 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.1360 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.5460 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 122.8660 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8010 123.7370 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.3490 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.2550 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.0380 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.1060 12.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.1740 14.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7590 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.4410 15.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.8350 13.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (533) 52_2H42_II260802140919497901745a > (533) CCOC(=O)C1(C)CCCN1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (533) -14.1 > (533) 436.47 > (533) 2.23 > (533) 124.1 > (533) 0.597 > (533) 0 > (533) 13 > (533) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497902254c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3850 120.5800 9.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6540 120.9010 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5850 119.9190 9.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7010 120.5540 10.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0550 120.1230 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0300 121.0040 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.5030 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 120.3100 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.4960 8.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5880 121.9250 7.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1250 121.6220 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.3440 5.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 119.9390 6.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0760 120.5800 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0490 122.1010 6.7420 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3940 122.7830 7.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3920 122.0170 7.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3460 124.0410 7.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 122.7680 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 120.0200 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 119.8220 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.9460 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.3020 11.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.5540 13.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 119.9090 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.7910 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.6670 15.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 119.7650 13.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 122.4070 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4140 122.8120 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 121.8960 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0910 122.1030 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 1 16 17 2 0 16 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 19 10 1 0 M CHG 1 18 -1 M END > (534) 52_2H42_II260802140919497902254c > (534) Nc1nc2cc(-c3c(C4C5CCC4CC(C(=O)[O-])C5)ccc4c3OCC(=O)N4)ccn2n1 > (534) -14.1 > (534) 432.46 > (534) 1.58 > (534) 134.7 > (534) 0.641 > (534) -1 > (534) 11 > (534) A:H613;A:N661;A:S663;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906216a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8450 123.6400 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 122.7610 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 123.2260 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1280 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.8980 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6320 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.4520 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.3200 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.3680 8.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 121.7460 7.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6190 121.7130 6.6100 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1850 121.2440 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.9180 6.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9290 118.8600 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 119.3780 6.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3080 120.7910 5.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 119.4160 7.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.1020 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 120.0290 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 120.1560 12.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.3600 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.5240 13.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1630 14.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1450 14.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.1190 15.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 120.0970 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.4950 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.7160 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 121.0200 10.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 121.4460 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 15 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 16 11 1 0 M CHG 1 13 1 M END > (535) 52_2H42_II260802140919497906216a > (535) Nc1nc2cc(-c3c(N4CC5C[NH2+]CC(C5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (535) -14.1 > (535) 406.47 > (535) 0.33 > (535) 114.4 > (535) 0.565 > (535) 1 > (535) 15 > (535) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907648a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3330 123.7890 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3760 122.2780 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3250 122.0290 8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 121.7260 7.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9120 122.3710 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 121.2330 5.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0920 120.1170 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 120.2240 6.8260 N 0 0 2 0 0 0 0 0 0 0 0 0 31.2240 119.3850 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.2420 8.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 120.1690 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 120.0320 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 119.9750 11.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0480 12.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.1860 12.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.2560 11.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 120.4150 11.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.2770 11.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.4650 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 120.7310 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.1040 10.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 122.3790 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1200 123.1880 9.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 122.8650 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 121.8380 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.6600 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.3170 13.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 119.9560 15.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 120.0180 15.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 120.0180 16.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.0120 14.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 8 1 M END > (536) 52_2H42_II260802140919497907648a > (536) CC(C)C1CCC[NH+]1CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (536) -14.1 > (536) 421.53 > (536) 1.56 > (536) 99.0 > (536) 0.581 > (536) 1 > (536) 16 > (536) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101573b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9600 123.7480 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.8330 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 123.2570 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8770 122.1300 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 121.8520 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.5710 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.3400 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.2410 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.3530 8.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2460 119.4470 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0830 119.8640 6.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5400 121.2010 5.7790 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8880 121.1850 5.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6820 119.8820 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1100 120.2650 4.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2150 121.7760 4.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8860 122.2070 5.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6070 121.9970 6.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 121.7890 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.9930 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 119.8670 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 119.9900 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7230 120.2270 12.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.3040 13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.4750 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.0160 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.8630 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8450 13.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.4630 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.7280 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 121.0500 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 121.5190 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 13 1 0 M END > (537) 52_2H42_II2608021409194979101573b > (537) Nc1nc2cc(-c3c(C4COC(C5CCCC5)OC4)ccc4c3OCC(=O)N4)ccn2n1 > (537) -14.1 > (537) 435.48 > (537) 2.96 > (537) 113.0 > (537) 0.65 > (537) 0 > (537) 13 > (537) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101819a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.3690 118.9270 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2660 119.9110 7.3240 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8150 120.9830 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 121.7250 6.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3130 121.3460 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2110 122.3220 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3800 123.5970 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 123.0740 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 123.7200 7.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.5760 8.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 120.3800 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.2630 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 120.0880 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.0560 12.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.2030 12.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.3690 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.5700 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7370 119.4430 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.6810 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 120.9920 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 121.4400 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 122.7560 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8710 123.6540 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 123.1990 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.0850 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 121.8360 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.1580 13.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.2140 14.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.8780 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.6780 15.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.8620 13.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (538) 52_2H42_II2608021409194979101819a > (538) CC(CN1CCCC1=O)[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (538) -14.1 > (538) 422.47 > (538) 0.52 > (538) 131.5 > (538) 0.514 > (538) 1 > (538) 14 > (538) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102944a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4740 122.9800 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4020 123.0600 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3970 124.5270 5.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1600 122.3030 5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 122.3170 6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 123.4500 6.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 123.0010 7.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4940 121.6360 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.8830 8.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9370 119.6360 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.5980 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 120.4250 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9290 120.1620 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.0740 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.2440 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.5050 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6720 120.6500 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.4990 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.6860 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 120.9720 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 121.3700 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 122.6810 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7410 123.5360 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 123.1760 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 122.0940 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.8990 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.1090 13.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.1790 14.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7640 14.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.4840 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.7890 13.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 121.1680 6.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (539) 52_2H42_II2608021409194979102944a > (539) CC(C)Cc1noc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (539) -14.1 > (539) 433.47 > (539) 3.04 > (539) 133.5 > (539) 0.491 > (539) 0 > (539) 12 > (539) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102993a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9160 123.7740 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 122.8520 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.2660 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 122.1350 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 121.8490 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.5670 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.3150 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.1370 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.1460 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5020 120.2910 7.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 121.7230 6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0690 122.7540 7.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7590 123.9050 6.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 123.5560 6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 122.1910 6.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2250 121.4520 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2310 122.3070 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3860 123.6870 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0490 124.4320 5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.9570 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.9380 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0930 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.2810 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.4950 13.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.1200 14.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.1570 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.1830 15.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.0890 13.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.4660 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.7370 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.0610 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.5400 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 19 14 1 0 M END > (540) 52_2H42_II2608021409194979102993a > (540) Nc1nc2cc(-c3c(CCc4nnc5n4CCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (540) -14.1 > (540) 430.47 > (540) 2.02 > (540) 125.3 > (540) 0.507 > (540) 0 > (540) 13 > (540) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104348c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1180 123.8050 10.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 122.8930 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 123.3170 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0190 122.1900 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 121.9140 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 120.6340 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.4080 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1910 120.3900 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.5930 8.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6950 122.0880 7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 122.4370 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 121.6040 5.6490 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7980 121.6060 4.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5420 120.3110 4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6510 120.3600 3.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4500 121.0190 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6000 119.5240 2.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1300 120.1470 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4750 119.7220 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 120.2230 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 120.0460 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.0350 12.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.2140 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.2680 13.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 119.8140 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 119.8020 14.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 119.6840 15.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8740 13.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.5240 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5890 119.7880 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 121.1100 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 121.5800 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 15 1 0 M CHG 1 13 1 M END > (541) 52_2H42_II2608021409194979104348c > (541) Nc1nc2cc(-c3c(C4CCC([NH2+]CC5CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (541) -14.1 > (541) 433.54 > (541) 2.31 > (541) 111.1 > (541) 0.572 > (541) 1 > (541) 13 > (541) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979110334c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.5850 123.6670 6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1120 122.6860 5.8610 N 0 0 2 0 0 0 0 0 0 0 0 0 31.7300 122.0370 5.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9510 122.2750 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 121.0720 7.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.7290 9.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.4820 9.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 120.1690 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 120.1050 11.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.3410 11.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.6440 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.8360 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 119.7310 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 119.9610 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8580 121.2490 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 121.7150 10.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 123.0140 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7750 123.9210 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 123.4370 10.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 122.3190 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 122.0640 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.2350 12.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.2590 14.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 119.7660 14.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 119.4410 15.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.7730 12.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 120.5730 5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 120.5960 4.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1090 121.6010 5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1220 122.1950 4.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8210 120.9830 6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 1 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (542) 52_2H42_II2608021409194979110334c > (542) C[NH+]1C(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1(C)C > (542) -14.1 > (542) 421.53 > (542) 1.7 > (542) 99.0 > (542) 0.596 > (542) 1 > (542) 13 > (542) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111415a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.6230 124.2490 6.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5930 123.4420 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 123.5710 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1050 122.9420 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 121.6320 7.3630 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6550 120.6090 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.2880 8.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5740 119.2710 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1100 120.1740 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.8840 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0040 119.7640 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 119.9240 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.1820 12.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.2900 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.5000 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.3860 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.6270 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 120.9310 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.3780 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0170 122.6870 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0530 123.5830 9.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 123.1230 9.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9760 122.0150 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3660 121.7570 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.2770 13.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.4840 14.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.9930 14.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8470 15.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.7850 13.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (543) 52_2H42_II2608021409194979111415a > (543) CCCCC1CC1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (543) -14.1 > (543) 391.48 > (543) 3.78 > (543) 94.5 > (543) 0.69 > (543) 0 > (543) 12 > (543) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111599a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.1740 123.9270 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3200 122.6620 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 122.0200 5.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 121.6180 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 121.0830 8.6530 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0610 120.7160 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.4650 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 120.1220 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0310 12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.2800 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.6250 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.8570 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 119.7530 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 120.0220 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.3410 10.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.8110 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 123.1200 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 124.0300 10.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 123.5330 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 122.4130 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 122.1370 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.1520 13.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.0890 14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.6070 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.2400 15.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.6600 13.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 119.9160 8.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4490 120.4340 7.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.2970 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 118.0130 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6970 118.3620 6.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 119.0340 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 6 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 2 5 1 31 1 M END > (544) 52_2H42_II2608021409194979111599a > (544) CC(C)C[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC[NH2+]C1 > (544) -14.1 > (544) 437.55 > (544) 0.21 > (544) 115.6 > (544) 0.455 > (544) 2 > (544) 17 > (544) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113338b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.9590 120.4420 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1300 121.6510 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7530 122.8550 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9630 123.9520 7.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5810 123.8140 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 122.5780 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5360 122.3730 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1450 120.8930 7.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4010 120.4230 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.6470 8.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.4930 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.2570 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 120.0550 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.0650 12.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.2580 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 120.4640 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5460 120.6000 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.4460 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 119.6210 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 120.8920 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 121.2640 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 122.5720 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6000 123.4060 10.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 123.0670 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6170 122.0100 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0250 121.8340 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.1990 13.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.2990 14.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.9010 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.6940 15.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.8460 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7790 121.5110 6.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (545) 52_2H42_II2608021409194979113338b > (545) Cc1cccc(CC(C)[NH2+]c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (545) -14.1 > (545) 430.49 > (545) 1.84 > (545) 124.0 > (545) 0.415 > (545) 1 > (545) 13 > (545) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979114183b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0570 123.7320 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 122.7940 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.1910 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.0500 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 121.7410 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.4510 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.1880 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 119.9710 9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.9780 8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 121.2940 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5070 121.4000 6.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 121.2900 6.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 121.6100 5.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 122.5260 8.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5820 123.5480 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 122.7590 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 121.2890 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.7600 9.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.7200 11.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 119.9210 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 120.1610 12.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.3230 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.6320 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 120.1370 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.0560 15.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 119.8590 13.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.3660 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.6590 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 120.9890 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 121.4870 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 M CHG 1 13 -1 M END > (546) 52_2H42_II2608021409194979114183b > (546) Nc1nc2cc(-c3c(CC4(C(=O)[O-])CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (546) -14.1 > (546) 406.42 > (546) 1.16 > (546) 134.7 > (546) 0.664 > (546) -1 > (546) 15 > (546) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116177b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.3670 125.0400 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8350 123.7680 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5420 122.7620 6.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 123.8320 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 122.5270 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 121.9590 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.6340 7.9450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5870 119.4020 7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8990 120.4100 9.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 120.1910 9.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 119.9690 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.9710 11.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.1890 11.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.4090 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.6240 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.5080 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 119.7610 10.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9090 121.0760 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 121.5340 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 122.8490 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 123.7540 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.2830 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 122.1630 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1730 121.8990 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.1440 12.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2520 14.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.7880 14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5420 15.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.7240 13.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (547) 52_2H42_II2608021409194979116177b > (547) CC(=O)CC=CC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (547) -14.1 > (547) 391.43 > (547) 2.95 > (547) 111.6 > (547) 0.647 > (547) 0 > (547) 13 > (547) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117164a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8760 123.5990 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 122.7420 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.1840 10.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 122.1170 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.8860 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 120.6630 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.4730 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.4880 9.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.6560 8.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 119.6320 7.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.3090 5.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4900 121.7400 6.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9190 121.7760 6.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5390 122.7380 5.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9850 123.9340 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 125.0420 5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4460 124.1160 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 121.9900 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 120.2900 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9970 120.1040 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.1190 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.3030 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.2750 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.4060 14.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.9910 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.7890 15.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.9190 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9260 119.5680 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6130 119.7870 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.0500 10.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.4640 9.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 15 1 0 M END > (548) 52_2H42_II2608021409194979117164a > (548) Nc1nc2cc(-c3c(N4CCC(OCC5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (548) -14.1 > (548) 420.47 > (548) 2.31 > (548) 107.0 > (548) 0.652 > (548) 0 > (548) 16 > (548) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979117855a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.2170 124.1410 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 122.8350 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1760 121.6760 6.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.7210 6.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5100 121.4090 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.5810 8.4470 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0580 120.3660 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.1390 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.9610 11.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0100 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.2500 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 120.4390 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.7390 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.6790 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 120.0040 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.3410 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8450 121.8700 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 123.1680 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 124.1260 10.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 123.5320 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 122.3770 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3910 122.0350 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3740 13.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 119.8690 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.8270 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.7150 15.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8520 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 119.2490 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7540 119.0470 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 119.0370 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6500 122.7160 7.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 6 28 29 1 0 29 30 1 0 5 31 2 0 31 2 1 0 12 7 1 0 22 13 2 0 30 28 1 0 27 10 1 0 21 16 1 0 M END > (549) 52_2H42_II2608021409194979117855a > (549) Cc1noc(C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC2)n1 > (549) -14.1 > (549) 417.43 > (549) 2.54 > (549) 133.5 > (549) 0.517 > (549) 0 > (549) 15 > (549) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118827a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1890 123.8490 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1500 122.9280 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 123.3280 10.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1040 122.2040 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4930 121.9040 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9190 120.6230 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.3530 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 120.2500 9.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.4440 8.1310 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7320 119.0990 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6250 119.0170 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 118.8830 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8810 117.7260 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 121.5520 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 121.1320 6.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 122.7470 7.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.9190 9.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0870 119.7260 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.8560 12.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.1620 11.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.2130 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 120.4450 14.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 119.8550 14.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.6420 15.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.6440 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 119.5400 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6530 119.8260 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 121.1450 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 121.6260 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 2 0 14 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 11 1 0 25 19 1 0 M CHG 1 16 -1 M END > (550) 52_2H42_II2608021409194979118827a > (550) Nc1nc2cc(-c3c(C(CC4CC4)C(=O)[O-])ccc4c3OCC(=O)N4)ccn2n1 > (550) -14.1 > (550) 392.4 > (550) 0.94 > (550) 134.7 > (550) 0.66 > (550) -1 > (550) 14 > (550) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497912055a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1670 124.1460 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 123.1840 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 123.5380 10.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 122.3810 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 122.0330 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.7330 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.4210 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.2220 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.3160 8.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2810 121.1590 7.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 122.5480 7.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 123.2770 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 122.7240 5.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 121.3720 5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7410 120.8040 4.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1840 121.2180 4.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8550 119.8300 4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.5760 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.9270 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.8250 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 120.0080 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.3030 12.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.5400 13.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.1260 14.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.0180 14.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.9620 16.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.9190 13.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 119.6800 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 120.0120 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 121.3500 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 121.8840 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 15 1 0 M END > (551) 52_2H42_II260802140919497912055a > (551) Nc1nc2cc(-c3c(Cc4ccnc(C5CC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (551) -14.1 > (551) 412.45 > (551) 3.17 > (551) 107.4 > (551) 0.533 > (551) 0 > (551) 15 > (551) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979122114a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.9320 123.8720 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0310 123.3960 5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9470 122.8210 4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7630 122.4270 5.7700 N 0 0 1 0 0 0 0 0 0 0 0 0 33.0020 123.6290 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 123.1810 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9910 122.1480 6.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9640 121.6530 7.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.2850 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.2560 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.0110 9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.9500 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1190 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.3520 12.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.4220 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 120.6900 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 119.6350 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 119.9370 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 121.2490 10.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5470 121.7740 10.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 123.0650 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8450 124.0170 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.4190 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 122.2710 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 121.9440 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.5840 13.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.1520 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 120.1630 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1850 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 120.0850 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 120.9470 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 121.3850 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 2 4 1 8 1 M END > (552) 52_2H42_II2608021409194979122114a > (552) C#CC[NH+]1CCC([NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (552) -14.1 > (552) 433.52 > (552) -0.95 > (552) 115.6 > (552) 0.388 > (552) 2 > (552) 16 > (552) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979122511a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0280 123.6890 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 122.7540 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 123.1620 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9380 122.0270 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 121.7420 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 120.4730 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 120.2490 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0460 120.0860 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.1900 8.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 121.5920 7.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 121.6860 6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2980 120.5090 5.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9500 120.4950 6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 121.8080 6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6830 121.5270 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3130 120.4200 7.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0750 119.1900 6.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 119.2060 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.8420 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 119.7530 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9140 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.1650 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.2810 13.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.4370 14.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 119.9860 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 119.8480 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.7950 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.3720 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 119.6390 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 120.9570 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 121.4560 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M CHG 2 12 1 16 1 M END > (553) 52_2H42_II2608021409194979122511a > (553) Nc1nc2cc(-c3c(N4CC[NH+](CCC[NH3+])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (553) -14.1 > (553) 424.51 > (553) -1.35 > (553) 129.9 > (553) 0.401 > (553) 2 > (553) 14 > (553) A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979125686a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.0710 121.8300 6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4390 121.2710 6.3960 N 0 0 2 0 0 0 0 0 0 0 0 0 31.5420 120.3160 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.5020 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9860 120.3140 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 120.0870 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.9040 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 119.9540 12.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.1760 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.3510 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.5430 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4050 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.6250 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 120.9270 10.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 121.3500 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 122.6620 10.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9390 123.5380 9.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 123.1270 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.0330 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 121.8070 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.1780 13.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.3250 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.8550 15.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6420 16.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.7480 13.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 122.2810 6.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0390 123.0030 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4120 123.4610 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9080 122.3970 6.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8540 121.6730 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 120.6690 4.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 2 1 M END > (554) 52_2H42_II2608021409194979125686a > (554) C[NH+](CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCOC1=O > (554) -14.1 > (554) 423.45 > (554) -0.32 > (554) 125.3 > (554) 0.481 > (554) 1 > (554) 13 > (554) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979125686b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.7380 120.3060 5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 120.8760 6.7940 N 0 0 2 0 0 0 0 0 0 0 0 0 31.2940 121.3940 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.2990 8.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0810 120.1910 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.9090 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 119.7950 11.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 119.9700 12.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.2490 12.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 120.3560 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.6100 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 119.5160 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.8000 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 121.1260 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 121.6200 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 122.9300 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.8630 10.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 123.3280 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 122.1900 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 121.8920 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.3740 13.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.5840 14.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.0600 15.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9050 16.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.8310 13.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5870 121.6830 6.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 33.5810 123.0840 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0700 123.3590 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6550 122.1080 7.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8070 121.1030 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9650 119.9110 7.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 2 1 M END > (555) 52_2H42_II2608021409194979125686b > (555) C[NH+](CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCOC1=O > (555) -14.1 > (555) 423.45 > (555) -0.32 > (555) 125.3 > (555) 0.481 > (555) 1 > (555) 15 > (555) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979126105a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.4520 121.3150 7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0150 121.3320 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4450 120.2130 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0980 120.2150 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2930 121.3380 6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 121.3540 6.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6410 122.2870 5.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 121.7360 7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.5660 8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.4380 9.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.2560 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 120.1200 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 120.1630 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.3540 12.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.4980 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.7540 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5750 119.6630 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.9460 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.2730 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.7600 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 123.0670 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8300 123.9970 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 123.4730 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.3380 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 122.0400 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 120.4760 13.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 119.9930 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 120.0120 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.9380 15.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.0480 13.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8600 122.4440 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2080 122.4420 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (556) 52_2H42_II2608021409194979126105a > (556) Cc1ccc(C(O)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (556) -14.1 > (556) 429.48 > (556) 3.28 > (556) 114.8 > (556) 0.449 > (556) 0 > (556) 14 > (556) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021409194979126348a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.2680 121.5040 5.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.8390 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 119.9220 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3860 119.5510 8.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.2390 8.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9500 120.1410 9.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.8780 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.7850 11.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 119.9710 12.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.2390 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.3190 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.5940 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 119.5230 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 119.8320 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 121.1640 10.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 121.6790 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 122.9800 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0500 123.9270 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 123.3580 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 122.2090 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 121.8830 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.3820 13.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.6130 14.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1050 14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9780 16.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8590 13.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8950 121.0810 7.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 122.0560 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6580 123.4230 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 123.9500 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7560 122.7050 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3490 121.6350 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 27 2 1 0 32 28 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (557) 52_2H42_II2608021409194979126348a > (557) Cc1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1C1CCCC1 > (557) -14.1 > (557) 429.48 > (557) 3.6 > (557) 112.4 > (557) 0.515 > (557) 0 > (557) 17 > (557) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130007b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 31.6920 123.7910 7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5500 122.6060 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4000 121.1490 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.7300 8.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3490 119.6080 8.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 120.1290 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 119.5650 7.8550 F 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 119.8500 6.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 28.0050 121.4670 7.4810 F 0 0 0 0 0 0 0 0 0 0 0 0 30.8430 120.4240 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.1520 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 119.8810 11.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.8910 12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.1660 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.4260 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 120.7120 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5650 119.6580 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 119.9700 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8800 121.2880 10.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6340 121.8020 10.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 123.0840 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 124.0230 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 123.4530 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.3160 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.9890 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 120.1460 13.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.1670 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.6640 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.3850 15.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 119.6020 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (558) 52_2H42_II2608021409194979130007b > (558) C#CCC(CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (558) -14.1 > (558) 415.38 > (558) 3.37 > (558) 94.5 > (558) 0.637 > (558) 0 > (558) 15 > (558) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913052a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8930 123.9980 10.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 123.0670 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 123.4660 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 122.3280 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 122.0330 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5650 120.7490 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.5020 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8390 120.4160 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.5790 8.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 120.6270 7.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7420 120.1770 5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 121.6580 5.6720 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9670 121.9090 6.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 122.0050 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 122.3920 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 123.3220 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4060 123.2730 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 120.2410 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 120.1070 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.1590 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.3550 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.4640 13.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1130 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.0500 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 119.9670 15.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 120.0430 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 119.6540 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 119.9380 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 121.2640 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 121.7560 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 1 0 26 20 1 0 17 14 1 0 M CHG 1 9 1 M END > (559) 52_2H42_II260802140919497913052a > (559) Nc1nc2cc(-c3c([NH2+]C4CC(O)C45CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (559) -14.1 > (559) 407.45 > (559) 0.81 > (559) 131.4 > (559) 0.475 > (559) 1 > (559) 15 > (559) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132313a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 29.8720 118.7520 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 119.7860 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.9620 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 121.3330 5.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5410 122.4600 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 122.2610 7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.8980 8.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9360 120.6100 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 120.4210 9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 120.1450 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.0640 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.2510 11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.5130 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.7110 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 119.5820 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 119.8190 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 121.1290 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6420 121.5710 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.8850 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8090 123.7800 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.3390 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 122.2280 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1710 121.9810 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.1410 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.1680 14.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.7490 14.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.4670 15.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.7720 13.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (560) 52_2H42_II2608021409194979132313a > (560) C=C1CCC=CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (560) -14.1 > (560) 373.42 > (560) 3.3 > (560) 94.5 > (560) 0.672 > (560) 0 > (560) 13 > (560) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979133573a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2170 124.0580 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 122.7050 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0750 122.1960 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 122.7800 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 121.6950 7.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 121.5990 6.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3180 120.4860 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5030 119.8800 7.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.6700 8.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8950 120.4620 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 120.2040 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 119.9780 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 120.0010 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.2430 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.4700 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6040 120.6810 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.5600 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 119.8020 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 121.1120 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 121.5610 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 122.8720 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8180 123.7690 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.3170 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 122.2040 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 121.9510 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.2090 13.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2630 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.8030 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.5520 15.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.7470 13.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (561) 52_2H42_II2608021409194979133573a > (561) CC(C)Cn1ncnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (561) -14.1 > (561) 404.43 > (561) 2.22 > (561) 125.2 > (561) 0.534 > (561) 0 > (561) 13 > (561) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979134054a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.2020 123.8740 10.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 122.9530 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.3560 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.2280 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 121.9450 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8380 120.6700 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.4270 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 120.4030 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8340 120.6630 8.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2400 119.4020 7.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 119.6560 6.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1450 120.0640 5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 120.5050 6.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 121.3740 7.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4700 122.7500 7.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 123.6880 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6750 122.9210 6.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.1560 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.9200 11.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 119.9450 12.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.1990 12.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.1880 13.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.2800 14.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.7730 14.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.5110 16.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.6880 13.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8740 119.5660 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5660 119.8360 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 121.1580 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 121.6430 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 M CHG 1 13 1 M END > (562) 52_2H42_II2608021409194979134054a > (562) Nc1nc2cc(-c3c(C4CCC[NH2+]C4CCO)ccc4c3OCC(=O)N4)ccn2n1 > (562) -14.1 > (562) 409.47 > (562) 0.5 > (562) 131.4 > (562) 0.496 > (562) 1 > (562) 15 > (562) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979136878a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1130 123.9550 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 123.0060 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 123.3840 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 122.2350 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 121.9070 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.6110 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.3210 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.2260 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.4260 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7230 119.4130 7.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1900 119.4960 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4030 120.5620 5.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 121.6020 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 121.5600 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 122.6880 7.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1730 122.3210 7.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6940 122.8350 6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 123.8280 6.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 123.9350 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.9550 9.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.7620 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 119.8540 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.1330 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.1770 13.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.3680 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.8160 14.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.5980 15.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.6420 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.5420 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.8540 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.1880 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 121.7000 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (563) 52_2H42_II2608021409194979136878a > (563) Nc1nc2cc(-c3c(-c4ncccc4C4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (563) -14.1 > (563) 428.45 > (563) 2.88 > (563) 116.7 > (563) 0.515 > (563) 0 > (563) 14 > (563) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137872a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 28.0820 120.4620 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3090 119.7060 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 118.6250 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.6100 8.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9420 120.4390 9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 120.1870 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.9870 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.0190 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.2600 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 120.4770 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.7520 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6770 119.6660 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.9530 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 121.2760 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.7680 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 123.0740 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9700 124.0040 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 123.4680 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 122.3320 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 122.0280 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.3610 13.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 119.7920 14.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.7690 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.6350 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8360 13.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 122.0380 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3430 122.5430 6.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4860 123.0530 7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 10 5 1 0 20 11 2 0 28 26 1 0 25 8 1 0 19 14 1 0 M END > (564) 52_2H42_II2608021409194979137872a > (564) CC(C)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (564) -14.1 > (564) 377.45 > (564) 3.46 > (564) 94.5 > (564) 0.726 > (564) 0 > (564) 14 > (564) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979140708a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.6450 124.2890 5.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 123.1710 6.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7200 123.6270 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 122.5070 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 121.2170 7.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9020 121.5280 6.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.1290 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.0880 9.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 119.8570 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8010 119.7740 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 119.9400 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.1930 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.2750 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5980 120.5910 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5570 119.5650 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 119.9190 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.2570 10.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6940 121.8120 10.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9790 123.0960 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0840 124.0710 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.4280 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 122.2650 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.8920 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.3210 13.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.5690 14.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0690 14.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9430 15.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8310 13.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.7860 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 121.9110 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (565) 52_2H42_II2608021409194979140708a > (565) CC1CCC(O)(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (565) -14.1 > (565) 407.47 > (565) 2.79 > (565) 114.8 > (565) 0.615 > (565) 0 > (565) 14 > (565) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140923a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8150 123.5750 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 122.6980 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 123.1690 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 122.0680 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 121.8490 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6440 120.5920 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.4290 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 120.4990 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.7530 8.5760 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2230 119.5790 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2910 120.5800 7.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0370 121.5180 6.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 122.2610 5.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2900 121.2960 5.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4780 122.0610 4.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 123.0890 5.5730 C 0 0 1 0 0 0 0 0 0 0 0 0 36.0800 123.8210 4.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9310 124.0480 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 123.2950 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.3640 10.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 120.1360 11.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.0560 12.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.2040 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 120.0970 13.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3420 120.1710 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 119.7890 14.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.5380 16.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.8070 13.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.4460 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.6560 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 120.9560 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.3790 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 11 9 1 0 19 13 1 0 28 22 1 0 M CHG 1 12 1 M END > (566) 52_2H42_II2608021409194979140923a > (566) Nc1nc2cc(-c3c(C4CC4[NH2+]C4CCC(O)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (566) -14.1 > (566) 435.51 > (566) 1.03 > (566) 131.4 > (566) 0.484 > (566) 1 > (566) 14 > (566) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914703a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1010 123.8140 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 122.8800 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 123.2780 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 122.1370 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.8330 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.5450 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 120.2790 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.0650 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.0820 8.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 121.4420 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 121.5310 6.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 120.9310 5.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 121.2110 4.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5780 122.0330 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 122.2510 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 123.0650 7.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5230 123.9510 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5390 123.1950 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9020 122.6360 5.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.8290 9.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0010 119.8120 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.0190 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8300 120.2490 11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.4990 13.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.1680 14.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.1350 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 120.1550 15.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 120.0130 13.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8040 119.4580 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 119.7470 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.0740 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.5710 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 19 14 1 0 M END > (567) 52_2H42_II260802140919497914703a > (567) Nc1nc2cc(-c3c(CCn4cnc5c4CCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (567) -14.1 > (567) 429.48 > (567) 2.63 > (567) 112.4 > (567) 0.516 > (567) 0 > (567) 14 > (567) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915210a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.9350 123.4820 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 123.1370 6.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6320 123.4600 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 122.5220 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 121.0610 8.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6650 120.0980 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1560 120.1510 6.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2590 120.7410 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 120.4450 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1310 120.1340 11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 120.0820 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9100 120.3160 11.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.6300 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 120.7520 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0300 119.5780 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 119.7450 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 121.0290 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 121.3980 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 122.7180 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 123.5540 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.2360 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 122.1690 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 121.9970 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.1710 12.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.2430 14.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.7460 14.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.4230 15.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.7470 13.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.7310 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 121.6760 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 7 1 M END > (568) 52_2H42_II260802140919497915210a > (568) CC1CCC(C[NH3+])(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (568) -14.1 > (568) 407.5 > (568) 2.0 > (568) 122.2 > (568) 0.613 > (568) 1 > (568) 13 > (568) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916335a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.0990 119.6600 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3250 118.9320 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 119.1510 7.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 120.4720 8.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2870 121.5240 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1750 122.9070 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 123.5460 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 122.6290 5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0600 122.9580 4.8260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 121.0310 6.4180 S 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 120.3070 9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.1390 9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 120.0170 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.0600 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.2330 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.3650 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.5710 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8010 119.4540 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.7040 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 121.0170 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 121.4800 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 122.7940 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9800 123.7020 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 123.2240 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 122.1010 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 121.8400 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3270 13.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 119.9690 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.9500 14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 119.8830 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.9570 13.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (569) 52_2H42_II260802140919497916335a > (569) CC[NH2+]C(c1ccc(Cl)s1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (569) -14.1 > (569) 455.95 > (569) 2.7 > (569) 111.2 > (569) 0.428 > (569) 1 > (569) 15 > (569) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917397c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.1530 118.4620 4.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1370 119.0160 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8640 119.5500 4.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2050 120.6930 5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 120.3550 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5230 121.3270 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.9500 8.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.6640 9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 120.4280 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 120.1630 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1270 12.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.3670 11.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.6500 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.9050 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.8100 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 120.0940 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 121.4200 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.9090 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 123.2170 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9560 124.1470 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 123.6240 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.4880 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 122.1900 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.3980 13.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 119.7630 14.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 119.7390 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 119.5480 15.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8750 13.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 122.6550 6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9120 122.9850 6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 122.0400 5.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5350 122.4090 4.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 -1 M END > (570) 52_2H42_II260802140919497917397c > (570) CCCc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccc1[O-] > (570) -14.1 > (570) 428.47 > (570) 2.93 > (570) 117.6 > (570) 0.505 > (570) -1 > (570) 14 > (570) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920384a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 31.3290 124.0650 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 123.1600 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6810 123.2280 7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 121.7200 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 120.8780 5.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 121.5360 7.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.2500 8.2480 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0390 120.1910 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.9350 10.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.8160 11.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 119.9580 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.2200 12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.3440 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 120.6420 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 119.6210 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.9760 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.3110 10.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 121.8660 10.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0850 123.1480 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1210 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.4760 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 122.3150 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3700 121.9410 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 120.3030 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.5570 14.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7650 120.0310 14.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 119.8720 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.8110 13.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2640 119.6370 7.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 120.6520 7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3760 118.4690 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 7 6 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 29 31 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (571) 52_2H42_II260802140919497920384a > (571) CC(C)C(=O)OC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (571) -14.1 > (571) 423.47 > (571) 3.21 > (571) 120.8 > (571) 0.605 > (571) 0 > (571) 14 > (571) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920492b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9820 123.8590 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 122.9230 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 123.3200 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 122.1790 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2580 121.8730 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.5840 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3280 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.2650 9.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.4140 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2690 121.2670 7.1500 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3090 120.5080 6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 121.6330 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1260 121.6590 4.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8610 122.8280 4.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7350 123.9190 5.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8260 123.8470 6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7330 125.2400 7.4910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 122.7380 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0250 122.4630 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.0750 9.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 119.9080 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9500 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.1640 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.1760 13.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.3510 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.8810 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.6830 15.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.7600 13.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.4980 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 119.7880 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.1180 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.6140 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 12 1 0 M END > (572) 52_2H42_II260802140919497920492b > (572) Nc1nc2cc(-c3c(CC4Cc5ccnc(Cl)c5C4)ccc4c3OCC(=O)N4)ccn2n1 > (572) -14.1 > (572) 446.9 > (572) 3.32 > (572) 107.4 > (572) 0.467 > (572) 0 > (572) 12 > (572) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923634a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9990 123.7900 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 122.8900 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 123.3250 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 122.2100 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 121.9540 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8010 120.6820 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.4600 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1500 120.3800 9.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.4410 8.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8800 119.3040 7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3150 119.8350 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0110 121.2840 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 121.7050 7.5840 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0480 122.7680 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 122.2990 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6630 122.4770 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 121.7670 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7310 121.1970 5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 121.5170 5.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.1870 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 120.0890 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.1680 12.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.3490 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.4870 13.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.0520 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.0870 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 120.0550 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 120.0920 13.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8570 119.5610 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.8080 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.1230 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 121.5750 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (573) 52_2H42_II260802140919497923634a > (573) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccco4)ccc4c3OCC(=O)N4)ccn2n1 > (573) -14.1 > (573) 431.48 > (573) 1.82 > (573) 112.1 > (573) 0.455 > (573) 1 > (573) 13 > (573) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497925623a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.7430 123.7940 5.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8840 122.9990 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 123.8610 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3980 123.5610 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0350 122.1500 6.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 121.8240 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 122.6740 7.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3780 120.3520 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.1510 8.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 120.1020 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.8320 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 119.7990 11.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.0270 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.2940 12.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.3350 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7480 120.6310 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7370 119.5690 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.8920 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 121.2280 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 121.7530 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0930 123.0510 10.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1800 124.0070 10.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 123.4180 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 122.2660 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.9270 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.5820 13.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.2110 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1510 14.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.1640 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0110 13.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1250 121.1730 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3600 121.7180 6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 1 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (574) 52_2H42_II260802140919497925623a > (574) CC1CCN(C(=O)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (574) -14.1 > (574) 434.5 > (574) 2.5 > (574) 114.8 > (574) 0.652 > (574) 0 > (574) 13 > (574) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497928238b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8990 123.4500 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 122.5940 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.0910 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 122.0080 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3030 121.8120 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 120.5610 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.4170 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 120.3880 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.4770 8.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 120.2810 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 121.5150 6.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 122.6780 6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 123.9220 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4090 123.4410 6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5770 124.1560 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7180 123.4360 7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6210 122.0530 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4820 121.3420 7.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3970 122.0540 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 120.2550 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 120.1640 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.1950 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.3190 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.4080 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 119.9830 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0730 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0390 15.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 120.1260 13.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9430 119.4020 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 119.5890 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 120.8800 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 121.2740 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 19 14 1 0 M END > (575) 52_2H42_II260802140919497928238b > (575) Nc1nc2cc(-c3c(CCN4CCc5cccnc54)ccc4c3OCC(=O)N4)ccn2n1 > (575) -14.1 > (575) 427.47 > (575) 2.31 > (575) 110.7 > (575) 0.514 > (575) 0 > (575) 14 > (575) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929520b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9500 123.8240 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 122.9010 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 123.3130 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 122.1820 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.8940 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 120.6100 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.3700 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 120.3280 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.5360 8.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6570 120.8990 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 120.0290 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 120.8500 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 122.1240 6.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 123.3450 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 123.1580 4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1200 123.2010 5.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0370 124.2250 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7130 123.9090 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 122.1790 7.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.0710 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 119.8620 11.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 119.9100 12.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.1600 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 120.1530 13.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.2920 14.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.7880 14.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.5540 15.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.6760 13.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.5100 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 119.7850 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.1100 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 121.5890 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 18 14 1 0 M END > (576) 52_2H42_II260802140919497929520b > (576) Nc1nc2cc(-c3c(Cc4ccn(C5CCCC5)n4)ccc4c3OCC(=O)N4)ccn2n1 > (576) -14.1 > (576) 429.48 > (576) 3.21 > (576) 112.4 > (576) 0.515 > (576) 0 > (576) 15 > (576) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497931263a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8790 123.6510 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 122.7490 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.1910 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.0740 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 121.8160 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.5420 10.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 120.3300 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.1710 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.2240 8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 120.3200 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 121.7140 7.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 122.8520 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3140 123.9370 7.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2000 122.6540 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 123.9170 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2700 123.1930 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3260 122.3740 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 121.5300 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.9380 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8400 119.8840 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0440 12.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.2600 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7760 120.4560 13.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.1350 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 120.0890 14.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 120.0770 16.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.0020 13.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 119.4200 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.6660 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 120.9810 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 121.4320 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 11 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 14 1 0 M END > (577) 52_2H42_II260802140919497931263a > (577) Nc1nc2cc(-c3c(C4CN(C(=O)C5CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (577) -14.1 > (577) 418.46 > (577) 2.04 > (577) 114.9 > (577) 0.673 > (577) 0 > (577) 14 > (577) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934094c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.2230 122.2520 4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7410 122.3430 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9480 123.2860 4.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9880 122.5150 5.6600 N 0 0 2 0 0 0 0 0 0 0 0 0 33.4080 121.2980 4.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 120.4070 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 121.1710 7.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0190 120.4160 7.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4240 119.2330 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3450 120.1940 9.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 119.9170 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1800 119.7030 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 119.7670 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 120.0330 11.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2370 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9930 120.4830 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 119.3940 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 119.6840 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2970 121.0120 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 121.5150 10.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2670 122.8230 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3260 123.7610 9.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5660 123.2140 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2060 122.0690 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 121.7600 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.0390 12.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.1840 14.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.6580 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.4170 15.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 119.5320 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 122.5750 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 123.3990 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (578) 52_2H42_II260802140919497934094c > (578) CCC[NH+]1CCC(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (578) -14.1 > (578) 435.55 > (578) 2.12 > (578) 99.0 > (578) 0.57 > (578) 1 > (578) 13 > (578) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935371b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1600 123.8860 10.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1280 122.9730 10.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.3780 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0850 122.2610 10.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 121.9690 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 120.6930 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.4350 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2370 120.2430 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.2610 7.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 121.6850 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 122.1710 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 123.3320 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8080 123.8110 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 123.1230 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8490 121.9690 5.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 121.4910 5.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6000 121.3860 4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0330 121.9160 4.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9450 123.5410 5.0770 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 120.0040 9.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0820 119.9680 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 120.1580 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 120.3890 11.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.6320 12.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.2690 14.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.2450 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.2570 15.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 120.1400 13.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9690 119.6130 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6610 119.8930 9.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 121.2040 9.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 121.6850 9.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 28 22 1 0 19 14 1 0 M END > (579) 52_2H42_II260802140919497935371b > (579) Nc1nc2cc(-c3c(CCc4ccc5c(c4)CCS5)ccc4c3OCC(=O)N4)ccn2n1 > (579) -14.1 > (579) 443.53 > (579) 3.74 > (579) 94.5 > (579) 0.499 > (579) 0 > (579) 12 > (579) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497936133b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.1850 119.4000 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 120.9180 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 121.2480 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 121.5770 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4380 120.6250 5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 120.4390 6.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9290 120.8100 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.1050 5.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 122.1200 6.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3420 122.6760 7.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 121.4550 8.1010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1150 120.9640 9.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.4990 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 120.0670 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 120.0850 11.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8390 120.5420 11.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.9960 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9110 121.4800 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 122.9020 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2950 123.2900 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 122.3410 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 122.5270 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5050 121.2880 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2270 120.9390 10.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4460 120.3130 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 120.9820 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 120.5690 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 120.6230 12.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 119.9030 14.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.5930 14.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.2460 15.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.6650 13.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (580) 52_2H42_II260802140919497936133b > (580) CC(C)CCC1C(=O)CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (580) -14.1 > (580) 433.51 > (580) 3.81 > (580) 111.6 > (580) 0.633 > (580) 0 > (580) 13 > (580) A:MG502;A:H613;A:N661;A:N662;A:S663;A:R667;A:L725;A:D764;A:L765;A:V782;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497936197a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1310 124.1510 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 123.1790 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 123.5190 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9410 122.3550 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 121.9950 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6970 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3870 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.3120 9.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.5130 8.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1550 119.1310 7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6810 119.2380 6.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 121.5110 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 122.9230 7.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 123.9130 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0870 123.2680 6.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7080 122.0510 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 120.9700 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 120.0130 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 119.7950 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 119.8730 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.1650 12.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.1880 13.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.3240 14.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.7710 14.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.5180 15.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 119.6280 13.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 119.6510 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 119.9930 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 121.3350 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 121.8800 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M CHG 1 11 1 M END > (581) 52_2H42_II260802140919497936197a > (581) Nc1nc2cc(-c3c(C(C[NH3+])C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (581) -14.1 > (581) 407.5 > (581) 2.22 > (581) 122.2 > (581) 0.612 > (581) 1 > (581) 14 > (581) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937311a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.4310 123.2680 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 121.8430 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 121.5230 6.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 120.0830 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0570 119.7790 5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1960 119.0190 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3770 119.4810 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5040 119.2170 5.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 119.1110 6.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8710 119.4480 7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.7670 8.1300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3720 120.5520 9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 120.3330 9.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2120 120.1390 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.1520 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 120.3620 11.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5640 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0190 120.7900 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0980 119.6920 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 119.9520 10.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 121.2580 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0620 121.7210 10.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2110 123.0180 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2340 123.9210 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 123.4430 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 122.3300 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5590 122.0590 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.4380 13.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 119.8970 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 119.8990 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.7780 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.9790 13.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 4 9 2 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (582) 52_2H42_II260802140919497937311a > (582) CC1=CC(CC(C)C)=NCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (582) -14.1 > (582) 430.51 > (582) 3.84 > (582) 106.9 > (582) 0.654 > (582) 0 > (582) 12 > (582) A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938152b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3270 121.0050 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1670 121.6530 6.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5850 123.0780 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1520 123.1840 6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 122.0260 6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4100 122.2020 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1110 123.3240 8.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.9490 8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2510 120.6100 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 120.4640 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1320 120.1630 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.0180 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 120.1650 12.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.4550 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9010 120.6190 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0020 119.4660 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 119.6660 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 120.9640 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 121.3720 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0160 122.6930 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0110 123.5610 10.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 123.1790 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 122.0860 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 121.8770 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 119.9820 13.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.0330 14.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.6310 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.3240 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.7010 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 120.7280 6.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9700 120.2930 5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 120.7790 5.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 1 6 30 32 1 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (583) 52_2H42_II260802140919497938152b > (583) CC1CCN(C(=O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C1 > (583) -14.1 > (583) 434.5 > (583) 2.5 > (583) 114.8 > (583) 0.655 > (583) 0 > (583) 14 > (583) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938395a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.1750 119.0710 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.2810 7.9950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1820 120.1650 9.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.9170 9.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 119.7920 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.9190 12.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.1660 11.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.2850 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 120.5310 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 119.4380 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 119.7220 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 121.0490 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 121.5420 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1110 122.8490 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1600 123.7770 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 123.2460 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 122.1110 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 121.8160 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.2420 12.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.4240 14.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 119.9460 14.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.7790 15.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 119.7670 13.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 121.5670 7.3190 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9730 122.5580 8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 122.8910 7.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4080 121.9890 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4000 121.7160 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1900 122.0050 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 122.6370 4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 122.6720 5.9480 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0140 121.3720 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 1 26 25 1 1 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 31 30 1 6 31 32 1 0 8 3 1 0 18 9 2 0 32 24 1 0 23 6 1 0 31 26 1 0 17 12 1 0 M CHG 1 24 1 M END > (584) 52_2H42_II260802140919497938395a > (584) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CC2CC=CCC2C1 > (584) -14.1 > (584) 431.52 > (584) 1.85 > (584) 99.0 > (584) 0.55 > (584) 1 > (584) 12 > (584) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497938588a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.3750 121.3790 5.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 120.7230 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6490 119.7840 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 120.0550 5.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7180 119.5330 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.6940 8.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2910 120.4530 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 120.3710 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1720 120.1390 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 120.0330 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 120.1820 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.4080 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9510 120.6920 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9640 119.6070 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 119.9060 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 121.2380 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 121.7400 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2230 123.0480 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2830 123.9880 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 123.4400 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1630 122.2960 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5460 121.9830 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.0830 13.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.1620 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 119.7690 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.5180 15.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 119.7810 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 121.6840 7.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8360 122.6530 8.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 122.4450 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 121.2770 5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5890 121.3050 4.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 2 0 28 2 1 0 31 4 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (585) 52_2H42_II260802140919497938588a > (585) CC1(C)C2CC(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C1(C)CC2=O > (585) -14.1 > (585) 431.5 > (585) 3.42 > (585) 111.6 > (585) 0.643 > (585) 0 > (585) 14 > (585) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939909b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.7410 123.5640 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 122.4150 7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 121.0700 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.6410 8.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0320 120.4010 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.1040 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.8590 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 119.9120 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2030 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.4480 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.7370 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.6960 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 120.0190 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 121.3380 10.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 121.8610 10.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0460 123.1390 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 124.0840 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 123.4980 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 122.3590 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 122.0220 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.2060 13.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.3170 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.7630 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.4990 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.6440 13.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 119.4250 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 119.4440 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 119.9890 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7720 119.3400 6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 26 1 0 25 8 1 0 19 14 1 0 M END > (586) 52_2H42_II260802140919497939909b > (586) CCCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC1 > (586) -14.1 > (586) 391.48 > (586) 3.99 > (586) 94.5 > (586) 0.686 > (586) 0 > (586) 15 > (586) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497941680a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.4060 123.8740 10.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3410 122.9280 10.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 123.2920 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2620 122.1490 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6290 121.8130 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0480 120.5350 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2370 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 120.0130 9.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 120.0940 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 121.2820 7.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 120.8080 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 120.0170 5.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7740 119.6390 4.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9820 120.0810 4.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1400 120.8700 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0970 121.2520 6.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5560 122.1400 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 123.3970 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 122.5830 8.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.6690 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1600 119.5710 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.8070 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.1330 11.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.2970 12.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.5320 14.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9630 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.8220 15.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7170 119.6790 13.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 119.4830 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 119.8010 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 121.1230 9.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 121.6460 9.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 10 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 16 11 1 0 M END > (587) 52_2H42_II260802140919497941680a > (587) Nc1nc2cc(-c3c(CC4(c5cnccn5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (587) -14.1 > (587) 427.47 > (587) 2.76 > (587) 120.3 > (587) 0.514 > (587) 0 > (587) 12 > (587) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497943271a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2500 123.9570 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 122.8870 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9110 121.9600 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 122.5150 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2480 121.0280 7.2860 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8650 120.3640 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5590 119.6450 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6370 119.3220 7.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.6040 8.3320 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8060 120.4450 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 120.2070 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 120.0770 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.1720 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.3980 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.5340 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 120.7700 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.6720 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 119.9460 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 121.2670 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5680 121.7490 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 123.0570 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.9740 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.4660 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7210 122.3350 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 122.0470 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.5490 13.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.0980 14.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 120.0770 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.0150 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.0650 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (588) 52_2H42_II260802140919497943271a > (588) C=C(C)C[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (588) -14.1 > (588) 405.48 > (588) 1.61 > (588) 99.0 > (588) 0.573 > (588) 1 > (588) 16 > (588) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497944768a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.7690 121.5990 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9720 121.4700 7.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 122.7460 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.2040 8.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1680 120.1860 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.9040 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.8620 11.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.0720 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.3210 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.3830 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8450 120.5830 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9100 119.4520 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 119.6810 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 120.9880 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 121.4230 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.7400 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0230 123.6280 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 123.1970 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.0910 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3730 121.8500 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9800 120.5510 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.2040 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.1520 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.1500 15.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 120.0410 13.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 121.3030 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4950 122.1870 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3640 121.0390 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2160 120.0860 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 26 1 0 25 8 1 0 19 14 1 0 M END > (589) 52_2H42_II260802140919497944768a > (589) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC1 > (589) -14.1 > (589) 391.48 > (589) 3.68 > (589) 94.5 > (589) 0.707 > (589) 0 > (589) 12 > (589) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945032b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3150 125.7270 5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4570 124.3310 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5530 123.8360 5.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2590 123.6750 5.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2070 122.2800 6.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0530 121.5290 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 121.9490 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 121.8500 7.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4680 120.3890 8.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.1930 9.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.8590 9.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 119.6620 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 119.7960 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 120.1130 11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.3000 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.5990 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.5430 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.8730 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.2120 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 121.7440 10.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 123.0430 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0810 124.0040 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 123.4020 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9240 122.2450 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 121.8990 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.1940 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.3080 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.7570 14.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.5400 15.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.5780 13.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 122.5930 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 122.1800 7.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (590) 52_2H42_II260802140919497945032b > (590) CC(=O)NC1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (590) -14.1 > (590) 434.5 > (590) 2.55 > (590) 123.6 > (590) 0.58 > (590) 0 > (590) 14 > (590) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497945585c RDKit 3D 30 38 0 0 0 0 0 0 0 0999 V2000 24.0220 123.8040 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 122.8680 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 123.2640 10.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.1230 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 121.8160 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.5280 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.2720 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.2500 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.4400 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 121.4170 7.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9680 122.4160 6.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6790 123.5510 7.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9720 123.2490 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 122.1090 5.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6920 121.1270 6.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3960 122.2670 7.6330 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1050 122.5690 8.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3970 120.0330 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.8190 11.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.8330 12.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.0600 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.0380 13.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.1620 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 119.6790 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.4390 15.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.5940 13.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.4420 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.7340 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 121.0630 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.5590 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 1 12 13 1 6 14 13 1 1 15 14 1 6 15 16 1 0 17 16 1 6 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 15 10 1 0 26 20 1 0 17 10 1 0 14 11 1 0 17 12 1 0 16 13 1 6 M END > (591) 52_2H42_II260802140919497945585c > (591) Nc1nc2cc(-c3c(CC45C6C7C8C6C4C8C75)ccc4c3OCC(=O)N4)ccn2n1 > (591) -14.1 > (591) 397.44 > (591) 2.22 > (591) 94.5 > (591) 0.707 > (591) 0 > (591) 13 > (591) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947858a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.5850 120.4810 6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9180 119.7630 6.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8280 120.5960 5.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3050 120.2750 6.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 120.5650 7.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5580 121.8770 7.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8230 123.1720 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9260 121.9260 6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7730 121.7990 8.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 120.4800 8.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0570 120.3720 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.0980 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 119.9580 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.0780 12.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.3500 12.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.5110 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 120.8040 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.7860 11.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 120.1140 11.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.4220 10.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.9430 10.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.2160 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1700 124.1580 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5560 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 122.4260 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 122.0810 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.5310 13.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.0340 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.9700 14.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8800 16.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.9490 13.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 119.4110 8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 5 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 2 1 0 9 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (592) 52_2H42_II260802140919497947858a > (592) CC1CCC(C2(C)CO2)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (592) -14.1 > (592) 433.51 > (592) 3.62 > (592) 107.1 > (592) 0.611 > (592) 0 > (592) 15 > (592) A:HOH86;A:H613;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949125a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.5360 122.0130 6.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.5330 6.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7990 5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 120.1630 7.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8980 121.1560 8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2680 120.8090 9.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.4560 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0720 120.1270 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1820 120.1100 12.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.4020 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.7390 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8860 120.9120 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 119.7820 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 120.0090 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 121.3130 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 121.7450 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 123.0580 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0520 123.9410 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 123.5160 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 122.4140 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 122.1790 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.4200 13.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 119.7280 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 119.6600 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 119.4310 15.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8060 13.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 119.7710 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 118.6870 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 118.6710 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 119.9780 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 121.1730 6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0010 121.0030 6.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (593) 52_2H42_II260802140919497949125a > (593) C[NH+](C)C(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCCC1 > (593) -14.1 > (593) 435.55 > (593) 1.95 > (593) 99.0 > (593) 0.569 > (593) 1 > (593) 13 > (593) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949250a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 31.3390 122.5070 8.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 121.2890 7.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9300 121.5940 6.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 121.2900 5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 121.0730 5.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.1980 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2760 119.9180 7.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3980 120.1630 8.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9710 120.1280 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 119.8310 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 119.7910 11.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 120.0270 12.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.3020 12.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.3500 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.6210 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.5450 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.8440 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 121.1720 10.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 121.6760 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 122.9750 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 123.9130 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 123.3620 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9380 122.2210 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.9060 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5790 13.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.2020 14.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.1430 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.1530 16.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 120.0050 13.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 2 1 0 14 9 1 0 24 15 2 0 8 2 1 0 29 12 1 0 23 18 1 0 M END > (594) 52_2H42_II260802140919497949250a > (594) CC12CCCCC1C2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (594) -14.1 > (594) 389.46 > (594) 3.6 > (594) 94.5 > (594) 0.698 > (594) 0 > (594) 16 > (594) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497950823b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2260 123.9370 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1830 123.0140 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 123.3990 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1300 122.2750 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5110 121.9660 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9420 120.6880 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4390 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 120.3980 9.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9300 120.6570 7.9420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0650 119.5330 7.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4650 119.9230 6.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2320 122.0480 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3270 123.0980 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 122.2920 6.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4180 122.7620 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2880 121.8330 5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0870 120.4570 5.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 119.9920 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.9190 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 120.1450 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1190 119.9360 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 119.9930 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 120.2480 11.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9420 120.2670 12.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.3990 14.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.8960 14.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.6750 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.7720 13.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 119.6310 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 119.9280 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 121.2380 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0030 121.7340 9.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 19 14 1 0 M END > (595) 52_2H42_II260802140919497950823b > (595) Nc1nc2cc(-c3c(C4(CO)CCc5ccccc54)ccc4c3OCC(=O)N4)ccn2n1 > (595) -14.1 > (595) 427.46 > (595) 2.53 > (595) 114.8 > (595) 0.463 > (595) 0 > (595) 12 > (595) A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497952278a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.2870 119.7340 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1150 121.2370 6.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 121.7100 7.3480 N 0 0 1 0 0 0 0 0 0 0 0 0 33.5760 123.2190 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 123.6180 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2860 122.5730 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 121.2310 7.4210 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8330 120.0370 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 120.0190 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.6960 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1290 119.6700 11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.9420 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.2310 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.2650 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9600 120.4900 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0150 119.3720 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 119.6220 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 120.9370 10.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 121.3950 10.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1630 122.7100 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1960 123.6130 10.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 123.1470 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1150 122.0250 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 121.7630 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.5380 13.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.1620 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 120.0930 14.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 120.1180 15.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 119.9330 13.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 120.9950 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 3 1 M END > (596) 52_2H42_II260802140919497952278a > (596) CC[NH+]1CCCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (596) -14.1 > (596) 407.5 > (596) 1.17 > (596) 99.0 > (596) 0.603 > (596) 1 > (596) 12 > (596) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952881a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 36.1630 122.7670 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8020 122.4300 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5590 122.7680 7.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 122.2070 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 122.1560 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 121.8890 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7560 120.4310 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 120.2720 9.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 120.0590 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1060 119.8880 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.9430 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 120.1620 11.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.3270 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8980 120.5470 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9700 119.4410 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 119.6940 10.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 121.0010 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 121.4600 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0730 122.7580 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0940 123.6580 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 123.1880 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 122.0760 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 121.8100 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.1710 12.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.3400 14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.8710 14.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.6720 15.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.7500 13.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2730 121.5760 5.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6400 121.7110 5.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 1 0 29 30 1 0 30 2 2 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (597) 52_2H42_II260802140919497952881a > (597) Cc1cc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)on1 > (597) -14.1 > (597) 404.43 > (597) 2.78 > (597) 120.6 > (597) 0.525 > (597) 0 > (597) 12 > (597) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497953249b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0960 123.8960 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 122.9480 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.3280 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 122.1850 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 121.8580 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.5680 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.2780 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.0360 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 119.9910 8.2850 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5020 119.5750 7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.8750 6.6640 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3910 121.2990 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 120.4350 7.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3880 122.4620 7.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 121.8650 6.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1420 121.9810 5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 122.1390 5.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5770 121.1390 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 121.3150 7.7390 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3880 119.7880 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.7730 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 120.0060 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.2630 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.5670 13.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1100 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.1140 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.1490 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 120.0040 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 119.5000 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 119.8110 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 121.1400 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.6520 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 6 16 17 1 0 17 18 1 0 19 18 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 19 15 1 0 M CHG 1 14 -1 M END > (598) 52_2H42_II260802140919497953249b > (598) Nc1nc2cc(-c3c(C4CC(C(=O)[O-])C5CCCC45)ccc4c3OCC(=O)N4)ccn2n1 > (598) -14.1 > (598) 432.46 > (598) 1.58 > (598) 134.7 > (598) 0.641 > (598) -1 > (598) 15 > (598) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953639a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.5410 119.1500 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.5260 8.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4530 121.5610 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1480 122.9110 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 123.9100 7.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 123.5490 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2370 122.2400 6.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3930 121.9630 5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5360 121.0640 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5690 120.6110 4.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 121.2460 6.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 120.3500 9.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.0920 10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 119.9190 11.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9830 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.2270 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.4210 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 120.6730 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8560 119.5810 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.8650 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 121.1890 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 121.6770 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9840 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1100 123.9120 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 123.3890 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 122.2540 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 121.9570 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.3350 13.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3680 119.8800 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.8080 14.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.6880 15.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.8230 13.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 3 1 0 17 12 1 0 27 18 2 0 10 8 1 0 32 15 1 0 26 21 1 0 M END > (599) 52_2H42_II260802140919497953639a > (599) CC(c1cncc(C2CC2)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (599) -14.1 > (599) 426.48 > (599) 3.73 > (599) 107.4 > (599) 0.515 > (599) 0 > (599) 13 > (599) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956525a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1920 123.9560 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 123.0220 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.4070 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0640 122.2690 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4420 121.9640 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8920 120.7010 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.4450 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 120.3090 9.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.3970 8.0690 N 0 0 1 0 0 0 0 0 0 0 0 0 30.2660 119.1920 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6630 119.7460 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1740 121.1300 6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 121.6570 7.6110 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1350 122.7430 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 122.2380 6.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5240 122.4750 7.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4730 121.8530 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9150 121.3380 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 121.6370 5.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 120.0730 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 119.9690 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.0920 12.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.3230 11.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.4950 12.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.1280 14.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0610 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 120.0090 15.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 120.0050 13.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9260 119.6170 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 119.9020 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1840 121.2200 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 121.7190 10.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (600) 52_2H42_II260802140919497956525a > (600) Nc1nc2cc(-c3c([NH+]4CCCC4Cn4nccn4)ccc4c3OCC(=O)N4)ccn2n1 > (600) -14.1 > (600) 432.47 > (600) 0.28 > (600) 129.7 > (600) 0.422 > (600) 1 > (600) 12 > (600) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957644a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.7300 118.9930 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1020 119.4180 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.1150 8.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6090 121.4160 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 121.4660 6.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.3290 5.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 120.7040 5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1180 119.7050 4.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5790 122.0890 5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 122.5640 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 123.9400 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 120.1430 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 119.8900 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 119.8520 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0540 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.3070 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3690 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.6690 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.6380 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 119.9790 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 121.3090 10.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.8480 10.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0140 123.1350 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1010 124.0960 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 123.4730 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.3210 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.9640 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.5660 13.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.1830 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 120.1370 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 120.1350 15.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0250 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (601) 52_2H42_II260802140919497957644a > (601) CCC(Cn1nc(C)cc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (601) -14.1 > (601) 431.5 > (601) 3.32 > (601) 112.4 > (601) 0.501 > (601) 0 > (601) 17 > (601) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497957887a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0140 123.7720 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9820 122.8800 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 123.3200 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 122.2140 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.9590 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8000 120.6880 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.4850 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1300 120.5060 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.7370 8.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5950 119.6980 7.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2960 120.3010 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 119.0940 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 118.2700 6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 118.7100 6.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.6630 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 121.8590 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 122.2050 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 120.2780 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 120.0490 11.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 120.0400 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.2560 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.1900 13.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.3160 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8440 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.5850 15.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7860 13.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8440 119.5810 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.8270 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 121.1310 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.5760 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 14 10 1 0 M CHG 1 14 1 M END > (602) 52_2H42_II260802140919497957887a > (602) Nc1nc2cc(-c3c(C4(C5CCC[NH2+]5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (602) -14.1 > (602) 405.48 > (602) 1.46 > (602) 111.1 > (602) 0.611 > (602) 1 > (602) 14 > (602) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497958259a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1280 123.8970 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9470 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 123.3190 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 122.1710 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 121.8360 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7680 120.5440 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.2510 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 120.0660 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.1380 8.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 121.4760 7.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0070 122.4640 8.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6400 123.6570 7.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 123.3500 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1460 122.2650 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2690 122.1440 5.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3180 121.1530 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2450 120.2810 4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 120.3850 5.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 121.3580 6.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.7920 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.7000 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 119.8940 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.1730 11.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.3320 13.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.5270 14.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 120.0270 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.9030 15.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.7840 13.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.4830 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 119.8010 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.1330 10.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 121.6520 10.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 19 14 1 0 M END > (603) 52_2H42_II260802140919497958259a > (603) Nc1nc2cc(-c3c(CC4OCCc5ccccc54)ccc4c3OCC(=O)N4)ccn2n1 > (603) -14.1 > (603) 427.46 > (603) 3.17 > (603) 103.8 > (603) 0.521 > (603) 0 > (603) 13 > (603) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960402b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9550 123.9330 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 123.0170 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 123.4070 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8660 122.2890 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 121.9930 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.7320 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4820 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.4670 9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.7170 8.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 122.1650 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 122.7780 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0100 122.1780 6.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7010 123.0600 5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1780 122.7050 5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5530 121.4520 6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0880 121.5640 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7770 121.2130 8.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8310 122.0500 7.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.2310 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 119.9990 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.0090 12.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.2500 11.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7830 120.2180 12.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.3260 14.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.8290 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 119.5720 15.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 119.7530 13.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.6590 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 119.9410 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 121.2440 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 121.7270 10.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 M END > (604) 52_2H42_II260802140919497960402b > (604) Nc1nc2cc(-c3c(CC=CC4CCCC(=O)O4)ccc4c3OCC(=O)N4)ccn2n1 > (604) -14.1 > (604) 419.44 > (604) 2.5 > (604) 120.8 > (604) 0.492 > (604) 0 > (604) 12 > (604) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497961124a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4820 125.3130 4.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6450 124.2330 5.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 34.7830 124.4920 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4920 123.7520 6.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9330 122.6150 5.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 121.6310 5.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 121.2290 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 120.9160 6.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1760 120.5050 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.3120 9.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.0360 9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 119.8370 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.9180 11.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.1830 11.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.3680 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5250 120.6160 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5490 119.5240 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 119.8100 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 121.1390 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 121.6300 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 122.9400 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.8720 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.3430 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 122.2050 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 121.9040 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.2220 12.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.3230 14.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8290 14.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.6110 15.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7020 13.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1100 122.9090 4.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6030 122.2530 4.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (605) 52_2H42_II260802140919497961124a > (605) CC1CCN(CC#CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (605) -14.1 > (605) 430.47 > (605) 1.72 > (605) 114.8 > (605) 0.612 > (605) 0 > (605) 14 > (605) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497964201a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8490 123.8970 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 122.9770 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.3900 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7230 122.2580 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 121.9780 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 120.7040 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0110 120.4910 10.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 120.5200 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.7540 8.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6910 119.5060 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6760 119.8750 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 120.5550 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 121.2130 7.3920 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5140 122.7080 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 123.0270 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3860 124.0670 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0970 124.0200 6.0700 S 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 122.6350 7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9300 122.1990 7.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 120.3090 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 120.0730 11.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.0480 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.2560 12.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.2030 13.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1950 14.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7530 119.7950 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 119.5400 15.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 119.7890 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6090 119.5980 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 119.8650 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 121.1840 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6140 121.6640 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (606) 52_2H42_II260802140919497964201a > (606) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4cscn4)ccc4c3OCC(=O)N4)ccn2n1 > (606) -14.1 > (606) 448.53 > (606) 1.69 > (606) 111.9 > (606) 0.438 > (606) 1 > (606) 14 > (606) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964393a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.8040 123.5100 7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 122.4520 8.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 121.1330 7.3140 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8640 120.9470 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 119.9380 8.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 120.0130 9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.8530 9.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.8780 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 120.0740 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.2810 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.2710 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.5590 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.5010 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.8190 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.1520 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.6830 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 122.9810 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1370 123.9380 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 123.3490 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.1930 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 121.8550 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.5800 13.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.1140 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.1730 14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 120.2170 15.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 120.1000 13.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3800 121.2760 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.2270 7.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 121.4380 5.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 2 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 29 -1 M END > (607) 52_2H42_II260802140919497964393a > (607) CCC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)[O-] > (607) -14.1 > (607) 394.41 > (607) 1.02 > (607) 134.7 > (607) 0.659 > (607) -1 > (607) 15 > (607) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964463a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8650 123.5710 10.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 122.7020 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.1860 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.0930 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 121.8810 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7580 120.6240 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.4560 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 120.4590 9.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.6770 8.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0240 119.3810 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6050 119.4410 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0860 118.1180 6.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 122.0250 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 121.6940 7.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 122.5440 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 123.5820 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4390 122.9910 5.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 121.6810 5.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4830 121.4950 5.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.1670 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 119.9390 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9820 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.2310 11.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.1990 13.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.3120 14.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.8190 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.5720 15.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.7320 13.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 119.4710 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.6730 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 120.9720 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.3810 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 28 22 1 0 19 14 1 0 M END > (608) 52_2H42_II260802140919497964463a > (608) Nc1nc2cc(-c3c(C4(CCO)CC45CCOCC5)ccc4c3OCC(=O)N4)ccn2n1 > (608) -14.1 > (608) 435.48 > (608) 2.13 > (608) 124.0 > (608) 0.573 > (608) 0 > (608) 14 > (608) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965128a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.1250 119.1150 7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.5210 7.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0120 120.4180 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.1640 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 120.0500 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.1560 12.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.3690 11.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.5010 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.6790 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.5390 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 119.7610 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 121.0670 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 121.4960 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 122.8160 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8810 123.6990 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 123.2780 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 122.1730 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 121.9430 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.5010 13.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.1120 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.0770 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.0160 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.0560 13.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5080 121.6100 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 122.4640 7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5620 121.2420 7.1770 N 0 0 2 0 0 0 0 0 0 0 0 0 31.8120 120.7310 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1880 120.1510 5.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1400 120.0620 6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3260 119.4760 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3110 119.0340 4.7090 S 0 0 0 0 0 0 0 0 0 0 0 0 33.7240 119.6370 4.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 26 2 1 0 32 28 2 0 8 3 1 0 18 9 2 0 23 6 1 0 17 12 1 0 M CHG 1 26 1 M END > (609) 52_2H42_II260802140919497965128a > (609) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH+]1Cc1ccsc1 > (609) -14.1 > (609) 447.54 > (609) 2.07 > (609) 99.0 > (609) 0.445 > (609) 1 > (609) 13 > (609) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965157a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.1240 121.4840 5.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0140 122.4510 5.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0860 123.7730 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0130 124.6130 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 124.2310 6.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 122.9460 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5520 122.5080 7.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 120.9870 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.5150 8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.3520 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 120.1480 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 119.9970 11.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.0580 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 120.2700 12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.4190 11.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 120.6420 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 119.5330 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 119.7970 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 121.1160 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6080 121.5880 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 122.9010 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8330 123.8170 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 123.3230 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 122.1960 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 121.9190 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 120.2870 13.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.4640 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 120.0070 14.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 119.8210 15.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 119.8810 13.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 122.0310 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (610) 52_2H42_II260802140919497965157a > (610) Cc1ccnc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (610) -14.1 > (610) 414.47 > (610) 3.19 > (610) 107.4 > (610) 0.519 > (610) 0 > (610) 13 > (610) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966873a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.3390 122.3400 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7680 121.0330 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7400 119.9380 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0960 120.6400 6.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0000 121.7590 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 121.3710 5.9260 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7480 119.8750 5.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 119.3330 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.5220 8.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 120.3870 9.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.0780 9.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 119.9380 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.0820 12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.3310 11.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.4560 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.5810 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8640 119.4180 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 119.6090 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 120.9020 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 121.3090 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 122.6300 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8410 123.4940 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 123.1190 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.0270 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 121.8280 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.3840 12.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.5890 14.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.1030 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.9360 15.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.9240 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 121.6880 7.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (611) 52_2H42_II260802140919497966873a > (611) CC(C)[NH2+]CC1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (611) -14.1 > (611) 422.51 > (611) 1.11 > (611) 114.4 > (611) 0.567 > (611) 1 > (611) 15 > (611) A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497967017b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.0480 119.7880 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7310 121.2050 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5940 122.2330 5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 123.5560 5.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2230 123.8660 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 122.8550 6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 121.5170 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 120.4350 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.8960 7.9310 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2140 120.6250 9.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.4290 9.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0880 120.1630 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 120.0900 11.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8500 120.2690 11.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.5220 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.6880 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0020 119.5830 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6800 119.7880 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.0460 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 121.4500 9.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 122.7150 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9160 123.5580 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 123.1780 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 122.1220 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 121.9100 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.1550 12.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.1940 14.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.7850 14.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5100 15.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 119.8060 13.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 122.3330 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 123.2750 7.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 7 2 1 0 15 10 1 0 25 16 2 0 32 6 1 0 30 13 1 0 24 19 1 0 M END > (612) 52_2H42_II260802140919497967017b > (612) Cc1cccc2c1CC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CO2 > (612) -14.1 > (612) 427.46 > (612) 3.34 > (612) 103.8 > (612) 0.509 > (612) 0 > (612) 13 > (612) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967269a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4750 121.4240 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 121.1510 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 119.9060 8.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 119.9450 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 119.7770 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0060 119.7880 11.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.9850 12.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.1910 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 120.1930 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7990 120.4950 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7720 119.4470 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.7790 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 121.1150 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 121.6490 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 122.9430 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2350 123.9030 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 123.2980 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 122.1420 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4300 121.7940 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.4680 13.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.1490 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1490 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.2030 15.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 120.0150 13.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.8560 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2950 121.2310 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4680 123.0030 6.8080 S 0 0 0 0 0 0 0 0 0 0 0 0 34.4430 123.2570 7.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6320 123.5590 5.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 123.5150 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 122.4170 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 30 31 1 0 31 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (613) 52_2H42_II260802140919497967269a > (613) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCS(=O)(=O)CC1 > (613) -14.1 > (613) 441.51 > (613) 2.07 > (613) 128.7 > (613) 0.636 > (613) 0 > (613) 13 > (613) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969079a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8880 119.3980 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 119.3220 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.5720 8.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2780 120.3870 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.1470 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1280 119.9680 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 120.0090 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8910 120.2330 12.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.4340 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9370 120.6660 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9860 119.5580 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 119.8240 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 121.1460 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9850 121.6150 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1710 122.9290 10.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2160 123.8460 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 123.3530 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1140 122.2270 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 121.9470 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.3150 13.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 119.8590 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.8040 14.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.6780 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.8410 13.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 121.3320 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 120.8520 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4540 119.4610 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7130 121.8520 6.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 122.9620 6.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6010 124.2520 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 122.7120 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 123.8020 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 31 25 2 0 24 7 1 0 18 13 1 0 M END > (614) 52_2H42_II260802140919497969079a > (614) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1c(C)nn(C)c1C > (614) -14.1 > (614) 431.5 > (614) 3.2 > (614) 112.4 > (614) 0.513 > (614) 0 > (614) 14 > (614) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969302a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8750 123.9840 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 123.0650 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 123.4580 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.3340 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 122.0450 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6000 120.7900 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.5580 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.5100 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 120.7170 8.3780 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7510 119.4340 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 119.1610 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0910 120.5430 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3030 121.2690 7.3890 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2990 122.7660 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 123.3660 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5660 123.5430 6.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8950 122.5150 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 120.2760 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 120.1050 11.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.1570 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.3790 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.4880 13.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 119.9960 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.9770 14.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8810 15.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 120.0100 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6260 119.7090 11.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 119.9820 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.2860 10.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 121.7700 10.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M CHG 1 13 1 M END > (615) 52_2H42_II260802140919497969302a > (615) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (615) -14.1 > (615) 405.48 > (615) 1.44 > (615) 99.0 > (615) 0.61 > (615) 1 > (615) 14 > (615) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497971295a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.9340 121.9310 4.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4840 121.5020 4.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8930 120.8730 5.9220 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7790 121.8830 7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 121.9170 7.5560 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4430 122.3720 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 121.2910 5.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5110 120.2180 5.6730 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0980 119.5180 6.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 120.5600 8.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2150 120.3580 9.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 120.1040 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1030 119.8860 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 119.9220 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 120.1670 12.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.3780 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.6120 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 119.5100 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.7840 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 121.1080 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 121.5960 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 122.9070 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1730 123.8340 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 123.3130 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 122.1760 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 121.8870 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.1540 13.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.2550 14.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.7730 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.5320 15.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.6840 13.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 10 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (616) 52_2H42_II260802140919497971295a > (616) CCC1C[NH+]2CCC1CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (616) -14.1 > (616) 419.51 > (616) 1.69 > (616) 99.0 > (616) 0.6 > (616) 1 > (616) 14 > (616) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973931a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.9030 123.6240 6.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8280 123.7540 5.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2200 125.1580 5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7650 122.6840 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 122.6970 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 121.6730 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 121.6980 7.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.3830 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.2900 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 120.0230 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0110 119.9250 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 120.0760 12.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.3220 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2690 120.4280 11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8180 120.6740 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8310 119.5900 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5280 119.8760 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 121.1960 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 121.6860 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 122.9900 10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1640 123.9170 10.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.3860 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 122.2520 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 121.9520 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.5220 13.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.1040 14.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.0590 14.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.0200 16.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.9980 13.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.7090 6.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 120.7780 5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7630 121.7160 4.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 2 0 30 31 1 0 31 32 2 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (617) 52_2H42_II260802140919497973931a > (617) CC(C)c1cc(NCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ncn1 > (617) -14.1 > (617) 430.47 > (617) 2.83 > (617) 132.3 > (617) 0.44 > (617) 0 > (617) 16 > (617) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497975768a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.6620 123.7620 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6110 122.5300 7.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 121.7010 7.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6440 121.6750 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.8390 5.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 119.4290 5.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 119.4130 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.2400 8.1010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1000 120.1540 9.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.9130 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 119.8520 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.0270 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.2740 11.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.3460 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8060 120.6400 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8040 119.5740 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5030 119.8940 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.2330 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 121.7570 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 123.0600 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 124.0140 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.4260 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0460 122.2730 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4260 121.9390 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.5070 13.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1280 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.0820 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.0750 15.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 119.9840 13.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (618) 52_2H42_II260802140919497975768a > (618) C=CC1C[NH2+]CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (618) -14.1 > (618) 391.46 > (618) 1.16 > (618) 111.2 > (618) 0.58 > (618) 1 > (618) 16 > (618) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497976541a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.9870 117.9460 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 119.2470 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0070 119.9660 7.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 119.4890 7.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.7750 8.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9680 120.5080 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.3160 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 120.0590 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.9960 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.1860 11.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.4420 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.6310 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.5010 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 119.7280 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.0340 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.4710 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 122.7840 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 123.6730 10.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 123.2430 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.1350 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.8970 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.0780 13.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1400 14.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.7100 14.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.4360 15.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.7160 13.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 121.5600 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 122.9570 6.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 120.7820 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (619) 52_2H42_II260802140919497976541a > (619) CC(=O)OC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (619) -14.1 > (619) 395.42 > (619) 2.57 > (619) 120.8 > (619) 0.651 > (619) 0 > (619) 14 > (619) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497976868a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1260 124.1740 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 123.1920 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 123.5160 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 122.3440 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.9680 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 120.6750 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.3380 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.0970 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1180 8.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9340 119.6900 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0180 120.6050 6.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 121.4130 7.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2240 121.7870 6.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 122.2740 7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5740 121.3310 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7820 122.1880 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 123.6440 7.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 123.5810 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2300 119.7820 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8010 119.7210 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.9620 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.2670 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.5660 13.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.1470 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 120.0650 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.0660 15.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.9220 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5990 119.6390 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 119.9920 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 121.3360 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.8960 10.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 9 1 0 18 14 1 0 27 21 1 0 M CHG 1 13 1 M END > (620) 52_2H42_II260802140919497976868a > (620) Nc1nc2cc(-c3c(C4CCC4[NH2+]C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (620) -14.1 > (620) 419.51 > (620) 2.06 > (620) 111.1 > (620) 0.599 > (620) 1 > (620) 14 > (620) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497979707a RDKit 3D 28 33 0 0 0 0 0 0 0 0999 V2000 30.9500 119.4080 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.5920 8.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0800 120.3890 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.1880 9.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9970 119.9850 11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9840 12.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.1780 12.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.3780 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.5580 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.4160 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 119.6350 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 120.9400 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.3650 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 122.6840 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9110 123.5650 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 123.1520 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 122.0500 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.8220 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.1240 13.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.2630 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.8200 14.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.5910 15.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 119.7570 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 121.9610 7.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5890 122.3820 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 122.2170 6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1580 123.0780 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 121.6230 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 25 26 1 0 26 27 1 0 27 28 1 0 8 3 1 0 18 9 2 0 26 24 1 0 23 6 1 0 28 26 1 0 17 12 1 0 M END > (621) 52_2H42_II260802140919497979707a > (621) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC12CC2 > (621) -14.1 > (621) 375.43 > (621) 3.21 > (621) 94.5 > (621) 0.733 > (621) 0 > (621) 12 > (621) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497982947a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2750 123.5460 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6240 122.1860 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3320 121.1800 7.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2350 122.1370 7.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 123.2660 7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5280 120.8710 7.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1030 120.7920 5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5920 120.8120 5.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8530 119.7400 6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5500 119.3540 7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.5220 8.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8230 120.3620 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 120.1020 9.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 119.9160 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.9910 12.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.2440 12.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 120.4210 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5470 120.6750 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 119.5780 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 119.8570 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 121.1810 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5790 121.6670 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 122.9760 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 123.9040 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.3840 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.2490 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 121.9550 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 120.2680 13.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.4290 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.9240 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 119.7130 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7840 13.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (622) 52_2H42_II260802140919497982947a > (622) CC(=O)N(C)C1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (622) -14.1 > (622) 434.5 > (622) 2.81 > (622) 114.8 > (622) 0.655 > (622) 0 > (622) 13 > (622) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497982977a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.8200 123.0630 7.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 121.8650 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 122.1450 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 121.6090 5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.1440 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5050 119.4620 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4700 120.5330 7.5270 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3800 120.2870 8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.2370 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 120.0590 10.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 120.0210 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.1510 12.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3270 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.3830 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 120.5700 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6900 119.4460 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.6670 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 120.9600 10.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6380 121.3840 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 122.6840 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.5570 10.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.1470 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7690 122.0550 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.8240 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.5010 13.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.1510 14.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1750 14.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.1780 16.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 120.1250 13.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (623) 52_2H42_II260802140919497982977a > (623) CC1(C)CCCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (623) -14.1 > (623) 391.48 > (623) 3.68 > (623) 94.5 > (623) 0.71 > (623) 0 > (623) 16 > (623) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994596a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.3730 119.4990 6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.1630 6.9510 N 0 0 2 0 0 0 0 0 0 0 0 0 29.7410 119.2900 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.5640 8.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4130 121.4850 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.9210 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1660 121.6790 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3030 123.0360 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 123.6330 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5840 122.8690 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.3610 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 120.1400 9.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.9480 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9680 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.1730 12.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.3600 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.5320 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 119.3890 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.6010 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9310 120.9030 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 121.3310 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.6510 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.5320 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.1160 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.0120 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.7880 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.1640 13.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.1810 14.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.8000 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.5890 15.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.7570 13.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 121.0660 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 6 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 4 32 1 0 32 2 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (624) 52_2H42_II260802140919497994596a > (624) C[NH+]1CC(c2ccccc2)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (624) -14.1 > (624) 427.49 > (624) 1.12 > (624) 99.0 > (624) 0.455 > (624) 1 > (624) 14 > (624) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994596b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.3200 119.7370 6.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.2980 6.8370 N 0 0 2 0 0 0 0 0 0 0 0 0 29.6700 119.3700 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.6200 8.0880 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5020 121.4260 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 122.7930 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 123.5140 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4100 122.8900 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 121.5460 5.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 120.8300 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.4310 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 120.2050 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 120.0240 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0620 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2720 12.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.4490 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.6270 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 119.4900 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 119.7080 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 121.0110 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6920 121.4470 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 122.7660 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8500 123.6520 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 123.2230 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 122.1150 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 121.8830 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.2800 13.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.3090 14.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.9220 14.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.7210 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.8610 13.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9220 121.2300 7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 6 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 4 32 1 0 32 2 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (625) 52_2H42_II260802140919497994596b > (625) C[NH+]1CC(c2ccccc2)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (625) -14.1 > (625) 427.49 > (625) 1.12 > (625) 99.0 > (625) 0.455 > (625) 1 > (625) 13 > (625) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994611c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8310 123.8040 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7990 122.8940 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.3220 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 122.1980 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 121.9220 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 120.6460 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 120.4240 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 120.3960 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.5940 8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3140 121.5730 7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3520 122.9820 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2970 123.5510 6.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 122.5110 6.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9380 122.7380 5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2700 122.1840 5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4110 121.8440 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8570 122.3690 7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3910 123.2320 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 121.3050 6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.1670 9.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 119.9710 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 120.0060 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.2280 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 120.2040 13.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.3670 14.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 119.8860 14.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.6610 15.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.7850 13.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 119.5380 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.7990 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 121.1170 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.5850 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 18 15 1 0 M END > (626) 52_2H42_II260802140919497994611c > (626) Nc1nc2cc(-c3c(Cc4cnn(CC5CCC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (626) -14.1 > (626) 429.48 > (626) 2.9 > (626) 112.4 > (626) 0.504 > (626) 0 > (626) 14 > (626) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802142803131503758a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0800 122.0820 15.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.7890 16.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.1050 14.7570 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8700 120.7610 13.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.5020 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.7820 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.5880 10.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.8760 8.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 121.5470 7.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3100 121.6640 6.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 121.0570 7.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 120.5330 8.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4570 119.7640 9.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 120.1630 8.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 120.1420 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 121.1140 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 120.1040 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.8820 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9960 119.4620 11.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2030 118.2270 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 118.8120 8.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3090 120.0590 9.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3310 121.2130 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1340 121.9100 7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 123.0300 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2740 123.4680 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4670 122.7830 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4970 121.6670 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 120.5320 10.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.0630 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.8500 13.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.9550 14.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.8440 15.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 22 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (627) 52_2H42_II260802142803131503758a > (627) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCC(c4ccccc4)O3)c2NC1=O > (627) -14.1 > (627) 445.54 > (627) 3.33 > (627) 82.0 > (627) 0.646 > (627) 1 > (627) 15 > (627) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131592957a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4010 122.1270 15.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7240 120.6510 15.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 119.9910 14.4870 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7980 120.7340 13.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.4840 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.8030 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.6250 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7200 120.8770 8.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 121.5190 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1300 121.5900 6.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 121.0010 7.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 120.5790 8.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 119.9330 9.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 120.2100 8.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8530 120.0130 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 120.9560 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 120.1770 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.8280 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9250 119.3460 10.8260 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0410 117.9250 10.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5530 119.8260 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9640 120.3760 8.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1660 121.1550 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0670 122.2110 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0640 123.0700 6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1230 122.9000 5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1810 121.8570 5.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2580 121.7590 4.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 120.9540 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 119.9940 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.7170 13.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.7940 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.6240 15.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 23 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (628) 52_2H42_II260802142803131592957a > (628) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(O)C#Cc3cccc([O-])c3)c2NC1=O > (628) -14.1 > (628) 444.49 > (628) 0.9 > (628) 116.1 > (628) 0.519 > (628) 0 > (628) 14 > (628) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233100040a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2380 122.1980 15.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7360 120.7830 15.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.1160 14.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8820 120.8140 13.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.5550 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.8160 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 120.6350 9.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.8520 8.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 121.5080 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2230 121.5760 6.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 120.9140 7.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 120.3920 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 119.5750 9.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 120.0780 8.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9160 120.0720 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8920 120.9630 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.1970 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 120.0000 8.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3180 119.8020 8.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2020 120.9930 8.4020 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3430 122.1860 7.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8200 122.4010 6.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4990 123.2420 5.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3510 122.9310 4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2040 121.8610 4.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8330 121.5670 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1690 120.6790 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0590 119.8340 7.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.9390 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.1170 12.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 119.9120 13.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.0370 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 119.9960 15.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 6 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (629) 52_2H42_II2608021433218233100040a > (629) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC3Cn4cccc4C3=O)cc2NC1=O > (629) -14.1 > (629) 446.53 > (629) 1.98 > (629) 94.8 > (629) 0.627 > (629) 1 > (629) 13 > (629) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233104297a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7990 122.5810 16.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 121.0830 16.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.2880 15.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6690 120.8890 13.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.5580 12.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3960 120.7830 11.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.5080 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9820 120.7410 9.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 121.0560 7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 121.2210 7.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1620 120.9950 7.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 120.7230 9.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6620 120.4540 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2860 120.9340 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 120.5340 8.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 121.1430 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 120.0230 10.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 119.7350 8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 120.2700 8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3160 119.6100 9.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6090 120.0910 8.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8080 121.2350 8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7180 121.8820 7.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 121.4030 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 122.1280 6.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 123.5930 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 122.0300 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 119.8240 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5000 120.0880 12.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.9380 13.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 120.1640 14.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 120.1640 15.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (630) 52_2H42_II2608021433218233104297a > (630) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccccc3C(C)C)cc2NC1=O > (630) -14.1 > (630) 431.56 > (630) 3.45 > (630) 72.8 > (630) 0.65 > (630) 1 > (630) 18 > (630) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233104775a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8490 122.4000 15.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6320 120.8930 15.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.1520 14.5810 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7980 120.8580 13.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.5760 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.8930 11.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.6820 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.9930 8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 121.8140 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3670 121.8430 6.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3560 121.1260 7.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.5940 8.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5980 119.7810 9.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 120.0160 8.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 119.9800 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0880 121.0680 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.1930 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.9610 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 120.9710 8.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.2200 120.2510 7.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2980 121.1890 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6210 120.7530 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5980 121.6160 6.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2170 122.8890 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9430 123.3400 6.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0060 122.4920 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6060 123.0360 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 121.9640 7.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.8650 11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 120.0590 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.7910 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 119.9520 14.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.8480 15.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 26 21 1 0 M CHG 2 14 1 28 1 M END > (631) 52_2H42_II2608021433218233104775a > (631) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3Cc4cccnc4C[NH2+]3)cc2NC1=O > (631) -14.1 > (631) 446.56 > (631) 0.36 > (631) 102.3 > (631) 0.539 > (631) 2 > (631) 11 > (631) A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233109771b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1850 122.1550 15.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.7720 15.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.0340 14.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8540 120.4810 13.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.3280 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 120.4800 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 120.3710 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.5520 8.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.1700 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5520 120.3850 6.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 120.9080 7.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9020 121.0950 8.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 121.6480 9.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 121.2210 8.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 121.6010 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 120.9640 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 120.1070 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 119.9800 8.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3150 121.0040 8.6100 C 0 0 1 0 0 0 0 0 0 0 0 0 35.6330 120.4470 8.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4390 121.6470 7.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5750 121.4320 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4510 122.5600 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6320 123.7000 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5170 124.4770 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2400 124.1140 6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 122.9780 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1720 122.2160 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 119.9930 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0960 12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 120.0040 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.0740 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 120.0780 15.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (632) 52_2H42_II2608021433218233109771b > (632) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CN(C)c4ccccc43)cc2NC1=O > (632) -14.1 > (632) 444.56 > (632) 2.51 > (632) 76.0 > (632) 0.648 > (632) 1 > (632) 12 > (632) A:HOH86;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233122037a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.6680 121.7980 15.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.9260 15.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.1730 14.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0410 120.8820 13.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.5060 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 120.7790 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 120.4910 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.8190 8.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 121.5700 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5380 121.6630 6.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 120.9440 7.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7950 120.3940 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8010 119.5480 9.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.8330 8.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 119.8310 7.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2540 120.9100 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 119.9150 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.5520 8.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1970 120.2860 8.5990 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0580 121.6010 7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3760 122.4060 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5410 121.5160 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7680 122.0210 7.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 38.6300 121.0440 6.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9130 121.2460 6.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9960 119.4590 7.2340 S 0 0 0 0 0 0 0 0 0 0 0 0 36.4880 120.1450 7.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2730 119.3670 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 119.6490 11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 119.9450 12.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.7330 13.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 119.9670 14.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 119.9240 15.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 2 0 M CHG 1 14 1 M END > (633) 52_2H42_II2608021433218233122037a > (633) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CCc4nc(N)sc4C3)cc2NC1=O > (633) -14.1 > (633) 465.6 > (633) 2.12 > (633) 111.7 > (633) 0.547 > (633) 1 > (633) 15 > (633) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233130481a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0450 122.2610 15.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 121.0240 15.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.1850 14.5230 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8220 120.7690 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.4740 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.7700 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 120.5290 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.8030 8.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 121.0450 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3390 121.1160 6.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 120.9150 7.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5260 120.7760 8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4600 120.5360 9.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 119.8080 8.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8620 120.5050 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 120.6390 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.9880 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 119.7730 8.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 120.3420 8.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 119.4350 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3910 120.3040 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7140 121.6060 7.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2490 122.7410 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6530 122.7720 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3970 123.8380 6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0690 123.7930 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5610 122.6480 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3890 121.5510 7.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.7230 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 119.9570 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.7120 13.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 119.9020 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7640 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (634) 52_2H42_II2608021433218233130481a > (634) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN3CCc4c(C)cccc43)cc2NC1=O > (634) -14.1 > (634) 444.56 > (634) 2.61 > (634) 76.0 > (634) 0.649 > (634) 1 > (634) 13 > (634) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233141488b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2900 122.3230 15.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 121.0980 16.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.2740 14.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9360 120.8640 13.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.4960 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 120.7240 11.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.4350 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4950 120.6880 9.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 120.5890 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.9080 6.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 121.1760 7.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1680 121.0770 9.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 121.3380 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 122.0940 9.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4580 121.5330 8.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 121.6160 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6330 119.9130 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.5540 8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5540 120.2290 8.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7390 119.6470 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0530 120.2870 8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0110 121.7040 8.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8420 122.2130 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9330 123.4870 7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7970 124.1070 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 123.4560 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 122.1870 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6100 121.5480 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.6710 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 119.9730 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 119.7870 13.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.0250 14.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.9580 15.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (635) 52_2H42_II2608021433218233141488b > (635) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3=CCOc4ccccc43)cc2NC1=O > (635) -14.1 > (635) 443.53 > (635) 2.76 > (635) 82.0 > (635) 0.65 > (635) 1 > (635) 15 > (635) A:HOH86;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823333348a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3160 122.1930 15.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6360 120.7270 16.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.0220 14.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7230 120.6580 13.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.4670 12.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.7720 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.6350 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.9860 8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 121.8000 7.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4550 121.8650 6.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 121.0980 7.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 120.5460 8.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6780 119.6450 9.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 119.7860 8.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.7920 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2450 120.9710 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.1990 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 120.0550 8.9250 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1360 119.4050 8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 120.8870 8.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3430 121.5240 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0800 120.9050 6.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3770 121.5310 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9480 122.7950 4.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2320 123.3930 3.7810 F 0 0 0 0 0 0 0 0 0 0 0 0 35.2170 123.4320 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7680 124.6530 6.1570 F 0 0 0 0 0 0 0 0 0 0 0 0 34.9200 122.8080 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.9380 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 120.0600 12.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8300 13.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 119.9150 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.8160 16.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 20 18 1 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (636) 52_2H42_II260802143321823333348a > (636) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3ccc(F)c(F)c3)cc2NC1=O > (636) -14.1 > (636) 451.5 > (636) 3.29 > (636) 72.8 > (636) 0.64 > (636) 1 > (636) 16 > (636) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823351799a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7620 122.3870 15.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6940 120.8690 15.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.1630 14.7870 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9410 120.8900 13.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.5750 12.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 120.8730 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7960 120.6400 10.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.9450 8.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 121.6670 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6540 121.6710 6.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 120.9310 7.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 120.4600 8.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.6100 9.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.8890 8.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 119.7850 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4440 120.7810 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 120.1000 10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 119.8630 8.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4070 119.3200 9.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4190 119.9920 8.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7220 121.3290 8.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8280 121.4280 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5990 122.4980 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 38.6780 122.2310 5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9820 120.9220 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2160 119.8450 5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1460 120.1310 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2060 119.2940 7.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8230 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.0520 12.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.8150 13.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.9900 14.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9200 16.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (637) 52_2H42_II260802143321823351799a > (637) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc4ccccc4[nH]3)cc2NC1=O > (637) -14.1 > (637) 442.54 > (637) 3.0 > (637) 88.5 > (637) 0.444 > (637) 1 > (637) 15 > (637) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823383361b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4210 122.4420 15.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 121.0570 16.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.2750 14.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9200 120.8930 13.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.4800 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.6460 11.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.3100 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5460 120.5660 8.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.4240 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8040 120.6980 6.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8250 120.9620 7.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 120.8960 8.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2450 121.1050 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 121.7830 9.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4820 121.1870 8.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 121.3310 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 119.7900 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.3880 8.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4860 120.3260 8.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 120.1610 8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5410 121.2090 8.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7950 122.0440 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1720 123.2190 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2060 123.8860 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5770 125.1280 5.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 123.3580 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 122.1830 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5070 121.5110 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.6640 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.9980 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 119.9030 13.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.1690 14.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.2270 15.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (638) 52_2H42_II260802143321823383361b > (638) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c[nH]c4cc(C)ccc34)cc2NC1=O > (638) -14.1 > (638) 442.54 > (638) 3.12 > (638) 88.5 > (638) 0.454 > (638) 1 > (638) 16 > (638) A:HOH86;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260807195421470300272a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.0150 123.9920 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 123.0640 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 123.4660 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.3310 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 122.0380 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.7620 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.5210 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 120.5370 9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.8310 8.2180 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3440 119.7890 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 118.7020 6.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 119.2930 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 120.7270 5.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 120.9070 7.1000 N 0 0 1 0 0 0 0 0 0 0 0 0 32.1520 122.1760 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 123.5330 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1160 123.8450 7.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 122.9560 5.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 122.4760 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 120.2160 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.9300 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 119.9480 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2370 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.2070 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.1790 14.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.6800 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.3800 15.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.6390 13.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.6660 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.9440 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 121.2660 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 121.7540 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 18 15 1 0 28 22 1 0 19 15 1 0 M CHG 1 14 1 M END > (639) 52_2H42_II260807195421470300272a > (639) Nc1nc2cc(-c3c(C4CCCC[NH+]4C45CC(C4)C5)ccc4c3OCC(=O)N4)ccn2n1 > (639) -14.1 > (639) 431.52 > (639) 1.97 > (639) 99.0 > (639) 0.589 > (639) 1 > (639) 15 > (639) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901134a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5170 125.2370 4.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8030 124.1240 5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 124.0950 6.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 122.7870 6.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 122.4240 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3130 123.2590 7.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 121.0720 7.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.4810 8.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1710 119.2160 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1440 120.2930 9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 120.0290 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 119.8270 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 119.8890 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.1400 11.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.3390 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 120.5540 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8690 119.4370 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.6850 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 121.0000 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 121.4570 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 122.7720 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0250 123.6770 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 123.2100 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.0910 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 121.8300 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.1410 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.2820 14.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.7790 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.5510 15.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.6620 13.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2310 121.8700 6.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4920 122.5660 5.5360 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 4 31 2 0 31 32 1 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (640) 52_2H42_II260802140919497901134a > (640) Cc1cc(C(=O)NC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ns1 > (640) -14.0 > (640) 449.5 > (640) 2.57 > (640) 136.5 > (640) 0.435 > (640) 0 > (640) 13 > (640) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497901731a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5670 118.8430 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 119.6310 7.3660 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4330 120.6590 8.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9280 120.3890 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.1230 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 119.8860 11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 119.9320 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.2100 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.4360 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.7250 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6220 119.7420 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 120.0970 11.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.3940 10.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 121.9760 10.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 123.2280 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1490 124.2100 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 123.5090 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9240 122.3450 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 121.9540 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.2150 13.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.3300 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 119.7860 14.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.5200 15.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.6730 13.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5650 120.3060 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 121.2360 6.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 122.5740 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5670 123.5440 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3930 122.8570 7.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0650 121.7330 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0570 120.6280 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 9 4 1 0 19 10 2 0 31 26 1 0 24 7 1 0 18 13 1 0 M CHG 1 26 1 M END > (641) 52_2H42_II260802140919497901731a > (641) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C[NH+]1CCOCC1 > (641) -14.0 > (641) 423.5 > (641) 0.4 > (641) 108.2 > (641) 0.548 > (641) 1 > (641) 12 > (641) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901770a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.7210 120.6950 4.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 120.5660 4.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5190 120.1300 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5880 119.7910 6.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1010 120.1380 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 121.0290 8.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 122.4770 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 120.7200 9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 120.4780 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2260 120.1570 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.0730 11.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9710 120.3020 11.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.6280 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0130 120.8120 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 119.6910 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 119.9010 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 121.1800 10.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 121.6020 10.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 122.9020 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1150 123.7730 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 123.3590 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 122.2710 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5050 122.0460 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.1560 12.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 120.1730 14.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 119.6950 14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.3630 15.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.7250 13.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5150 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0320 119.4830 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 118.7820 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (642) 52_2H42_II260802140919497901770a > (642) CNC(=O)C1(N(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (642) -14.0 > (642) 421.46 > (642) 1.41 > (642) 126.9 > (642) 0.581 > (642) 0 > (642) 12 > (642) A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497902125a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5080 121.9000 5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 120.9690 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3090 119.7480 6.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6870 119.2840 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.2220 8.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 120.1660 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 119.8200 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.7500 11.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.0010 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.3230 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.4070 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.7310 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6590 119.6970 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 120.0420 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 121.3750 10.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.9210 10.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 123.1990 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1830 124.1650 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.5370 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 122.3840 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 122.0210 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.6180 13.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.1920 14.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.0920 14.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0760 16.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.9470 13.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 121.2590 7.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3850 122.4620 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 122.3980 7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 123.5480 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1760 121.0750 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 122.6130 8.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 27 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (643) 52_2H42_II260802140919497902125a > (643) Cc1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1CC(C)(C)O > (643) -14.0 > (643) 433.47 > (643) 2.25 > (643) 132.6 > (643) 0.45 > (643) 0 > (643) 16 > (643) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903091a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.8070 120.0170 7.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3020 119.7120 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1550 120.4380 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 119.9720 6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 121.2960 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 122.5660 6.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 123.5310 6.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 122.8770 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 121.5190 7.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.5640 8.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.3850 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.1290 10.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 119.9250 11.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9630 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.1920 12.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.4010 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.5950 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7770 119.4680 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.7040 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 121.0140 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.4530 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.7680 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9050 123.6600 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.2230 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.1120 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.8640 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.1540 13.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.3090 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.8260 14.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.5960 15.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 119.7310 13.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (644) 52_2H42_II260802140919497903091a > (644) CC(C)Cc1cncn1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (644) -14.0 > (644) 417.47 > (644) 2.75 > (644) 112.4 > (644) 0.516 > (644) 0 > (644) 13 > (644) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497904459a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5110 120.6370 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4870 119.8370 8.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.6780 8.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 122.0550 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 122.2690 7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 121.5690 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 121.8120 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0320 122.6900 5.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9120 123.3640 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 124.3320 6.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 123.1850 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.4960 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 120.2070 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.0080 11.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0810 12.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.3550 12.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.5660 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.8310 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.7530 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 120.0430 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.3590 10.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 121.8540 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 123.1450 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0530 124.0720 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.5370 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.4070 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 122.1020 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.4810 13.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 119.9330 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 119.8720 14.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 119.7420 16.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9010 13.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (645) 52_2H42_II260802140919497904459a > (645) CCN(Cc1ccnc(C)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (645) -14.0 > (645) 429.48 > (645) 3.04 > (645) 110.7 > (645) 0.502 > (645) 0 > (645) 14 > (645) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909221a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2880 120.0880 2.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 120.7900 3.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3800 121.8570 4.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8800 122.2320 6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3960 121.9550 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1370 120.4630 6.0320 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6520 120.1930 5.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 119.4420 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.2990 8.1340 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1290 121.7370 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.2490 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 119.9860 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.9300 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.1200 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.3610 12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 120.4200 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 120.6400 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 119.5280 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 119.7880 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 121.1050 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 121.5690 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 122.8790 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7880 123.7870 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 123.3060 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7170 122.1830 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 121.9100 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.6130 13.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.1680 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1700 14.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.1820 15.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.0890 13.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9880 119.7810 4.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (646) 52_2H42_II260802140919497909221a > (646) CC1CCC[NH+](CCC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (646) -14.0 > (646) 435.55 > (646) 2.12 > (646) 99.0 > (646) 0.57 > (646) 1 > (646) 13 > (646) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909729a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.7660 123.4690 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8990 121.9560 5.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1790 121.5920 4.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 121.2400 4.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5100 120.7570 5.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8400 120.9770 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.8940 8.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9970 120.6470 9.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 120.3910 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8710 120.1390 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 120.1180 12.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.3500 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 120.6160 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.8520 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.7510 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 120.0200 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.3360 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.8170 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 123.1260 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9320 124.0490 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 123.5320 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.4020 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2370 122.1170 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.3850 13.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 119.8030 14.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 119.7750 14.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 119.6060 15.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 119.8880 13.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5260 119.9790 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0660 120.5050 6.3030 N 0 0 1 0 0 0 0 0 0 0 0 0 27.7650 121.2570 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 121.2740 5.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 1 30 32 1 0 32 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 30 1 M END > (647) 52_2H42_II260802140919497909729a > (647) CC(C)CC1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C[NH+](C)C1 > (647) -14.0 > (647) 435.55 > (647) 1.97 > (647) 99.0 > (647) 0.582 > (647) 1 > (647) 13 > (647) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100121b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 29.0590 117.6540 6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0440 119.0440 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 119.7830 6.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 119.4020 7.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.7100 8.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9710 120.5020 9.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.2390 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0560 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.1120 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.3460 11.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.5370 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.7510 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.6420 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 119.8980 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.2130 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.6740 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 122.9870 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9010 123.8960 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 123.4180 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.2970 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2310 122.0270 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.4540 13.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 119.9260 14.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9040 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7910 15.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9500 13.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 121.7160 7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 121.1230 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 121.9120 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 123.1010 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (648) 52_2H42_II2608021409194979100121b > (648) CC(=O)NC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)C > (648) -14.0 > (648) 408.46 > (648) 2.53 > (648) 123.6 > (648) 0.612 > (648) 0 > (648) 15 > (648) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100428a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.0350 119.1770 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.2870 8.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0120 120.2220 9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9890 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 119.9390 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0990 12.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.3040 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.3620 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.5500 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.4200 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.6500 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 120.9550 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.3970 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 122.7110 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 123.5970 10.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.1630 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 122.0520 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 121.8110 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5050 13.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.1400 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.1410 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1470 15.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.0690 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 121.6790 7.6820 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7630 122.8600 8.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7300 121.7200 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0560 122.2770 7.1620 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5680 123.5020 6.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8890 123.9900 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8860 122.8440 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3230 121.7670 7.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1540 121.2210 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 1 24 26 1 0 27 26 1 6 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (649) 52_2H42_II2608021409194979100428a > (649) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)CC1CCCOC1 > (649) -14.0 > (649) 437.52 > (649) 1.31 > (649) 108.2 > (649) 0.556 > (649) 1 > (649) 13 > (649) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100577b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2330 121.4250 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 122.7740 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 123.9070 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4530 122.7700 7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6640 121.5230 7.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 121.2800 6.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6420 119.9660 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 119.3970 7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.4210 8.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 120.2880 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.9480 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.8000 11.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 119.9690 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.2720 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.4300 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.5980 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.4440 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 119.6400 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 120.9360 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 121.3410 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.6620 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.5280 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.1510 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.0590 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 121.8530 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3400 13.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.5310 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.9910 14.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.8060 15.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7880 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (650) 52_2H42_II2608021409194979100577b > (650) CC(C)Cc1nccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (650) -14.0 > (650) 403.45 > (650) 2.69 > (650) 112.4 > (650) 0.542 > (650) 0 > (650) 13 > (650) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100758a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9540 123.9730 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 123.0600 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 123.4790 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 122.3540 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2680 122.0750 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.7990 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.5670 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9920 120.6650 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 121.0090 8.3580 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9120 122.4000 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 122.3020 6.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5220 121.5890 5.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.5490 5.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 119.9160 7.2890 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7740 118.7420 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 118.9340 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0940 118.1460 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 120.4510 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 120.1370 11.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.0470 12.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2640 12.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.1490 13.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.1300 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.6800 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.3630 15.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7150 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.6960 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.9610 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 121.2790 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 121.7490 10.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 17 15 1 0 26 20 1 0 M END > (651) 52_2H42_II2608021409194979100758a > (651) Nc1nc2cc(-c3c(C4CCOCC4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (651) -14.0 > (651) 405.46 > (651) 2.84 > (651) 103.8 > (651) 0.694 > (651) 0 > (651) 15 > (651) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101125a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 23.7830 123.9160 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 123.0010 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 123.4260 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 122.3010 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 122.0260 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.7450 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.5120 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.5140 9.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.7900 7.9540 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0270 119.5390 7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 118.5370 7.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 121.9810 7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 121.6720 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 122.8470 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7900 122.8330 5.2130 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9110 122.8110 7.3900 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 124.0230 6.3910 F 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 120.2660 9.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 120.0170 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.0180 11.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.2640 11.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.2140 12.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.3070 14.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8060 14.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5330 15.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.7430 13.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 119.6350 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 119.8980 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 121.2200 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5640 121.6870 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 1 0 26 20 1 0 M END > (652) 52_2H42_II2608021409194979101125a > (652) Nc1nc2cc(-c3c(C(CO)CCC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (652) -14.0 > (652) 421.38 > (652) 2.73 > (652) 114.8 > (652) 0.584 > (652) 0 > (652) 12 > (652) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102838a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.7130 123.0700 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 122.4930 6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9350 122.0850 5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 121.3390 6.6350 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4570 120.5160 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 119.6200 6.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 119.2480 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.5140 8.3920 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0470 120.3590 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.1420 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 120.0130 11.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 120.1030 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.3340 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.4780 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 120.7580 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 119.6860 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 120.0030 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 121.3410 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 121.8640 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1020 123.1690 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 124.1220 10.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 123.5380 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.3830 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 122.0530 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.4950 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.0510 14.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0090 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.9380 15.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.9910 13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 121.7560 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (653) 52_2H42_II2608021409194979102838a > (653) CC(C)[NH+]1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (653) -14.0 > (653) 407.5 > (653) 1.48 > (653) 99.0 > (653) 0.611 > (653) 1 > (653) 15 > (653) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103633a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1890 123.8630 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 122.9450 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 123.3500 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 122.2240 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4830 121.9310 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9070 120.6480 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.4230 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2580 120.4660 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 120.6680 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 119.6160 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5040 120.1960 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.1650 6.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 120.4070 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 121.5130 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6970 122.6920 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 122.0490 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.2780 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1300 120.0400 11.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.9820 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8810 120.1670 12.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.0270 13.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.2230 14.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.7480 14.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.4710 15.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 119.7090 13.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 119.5600 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 119.8450 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.1640 10.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 121.6440 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 9 1 0 25 19 1 0 M CHG 1 12 1 M END > (654) 52_2H42_II2608021409194979103633a > (654) Nc1nc2cc(-c3c(C4(CC[NH3+])CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (654) -14.0 > (654) 393.47 > (654) 1.75 > (654) 122.2 > (654) 0.623 > (654) 1 > (654) 12 > (654) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979104405b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1020 123.9600 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 123.0100 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 123.3810 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.2320 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 121.9050 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 120.6190 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.3410 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.2540 9.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.4290 7.7410 S 0 0 0 0 0 0 0 0 0 0 0 0 29.5370 121.4880 7.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 119.0980 7.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.9200 6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 122.2390 7.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2800 123.4060 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6700 124.0310 6.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4990 123.0920 5.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8370 121.9300 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 122.3140 7.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3260 123.8300 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9710 9.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.7810 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 119.8700 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.1480 11.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1880 12.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.2910 14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.7840 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.5630 15.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.6510 13.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.5510 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 119.8600 10.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 121.1890 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 121.7070 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 13 12 1 6 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 18 17 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 13 1 0 28 22 1 0 19 15 1 0 M END > (655) 52_2H42_II2608021409194979104405b > (655) Nc1nc2cc(-c3c(S(=O)(=O)CC4CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (655) -14.0 > (655) 453.52 > (655) 2.52 > (655) 128.7 > (655) 0.621 > (655) 0 > (655) 13 > (655) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497910541b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8480 123.5360 10.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 122.6680 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 123.1480 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.0600 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 121.8560 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7070 120.6140 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4630 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0180 120.5240 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.7850 8.1650 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0430 122.0920 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 121.9180 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6140 120.8870 5.3040 N 0 0 1 0 0 0 0 0 0 0 0 0 32.8000 120.0950 4.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 120.9450 4.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2660 120.6030 2.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 119.9180 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 119.5560 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.3560 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9530 120.1220 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 120.0640 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.2380 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.1580 13.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.1830 14.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.7960 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.5410 15.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.8080 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8110 119.4530 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 119.6400 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 120.9330 10.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.3500 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 M CHG 2 12 1 15 1 M END > (656) 52_2H42_II260802140919497910541b > (656) Nc1nc2cc(-c3c(C4CC[NH+](CC[NH3+])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (656) -14.0 > (656) 409.49 > (656) -0.69 > (656) 126.6 > (656) 0.454 > (656) 2 > (656) 14 > (656) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105554a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.7570 119.7860 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 119.4480 7.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6070 118.3790 6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0780 120.7670 7.8100 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0070 121.5750 6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 122.4120 6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9920 122.2360 7.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4770 122.5870 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 123.1930 8.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.7570 8.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3320 119.7210 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.5010 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.2520 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 120.0180 11.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.0300 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.2900 12.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.5320 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.8420 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.7930 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 120.1100 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 121.4300 10.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 121.9540 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0580 123.2330 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1390 124.1790 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 123.5940 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.4530 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 122.1160 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.3980 13.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 119.7840 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.7380 14.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5770 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.8190 13.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 7 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (657) 52_2H42_II2608021409194979105554a > (657) CC(C)C1CCC(C)(O)C1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (657) -14.0 > (657) 435.53 > (657) 3.38 > (657) 114.8 > (657) 0.581 > (657) 0 > (657) 14 > (657) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105665a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.5950 123.2570 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 123.1950 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5200 124.2050 7.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 121.9170 7.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 121.7040 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.2630 8.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.2050 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.9960 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.9250 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 120.0680 12.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.3030 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 120.3890 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 120.7280 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5370 119.7160 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 120.0540 11.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 121.3610 10.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.8990 10.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 123.1600 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9940 124.1110 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 123.4790 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.3440 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.9820 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.5310 13.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.0850 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.0720 14.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 120.0510 15.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 120.0140 13.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 119.2650 7.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 119.0130 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 119.4170 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 119.7280 8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 6 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (658) 52_2H42_II2608021409194979105665a > (658) CC(=O)NCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (658) -14.0 > (658) 420.47 > (658) 2.26 > (658) 123.6 > (658) 0.595 > (658) 0 > (658) 16 > (658) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106907b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.1010 119.4580 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.5700 8.2540 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9180 121.9780 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 122.0230 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 122.7570 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 123.3010 5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9310 123.8730 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5720 123.6420 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3970 122.9650 7.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1690 120.4060 9.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 120.1730 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 120.0450 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2050 120.1420 12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.3740 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 120.5120 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8560 120.7650 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 119.6740 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5790 119.9610 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 121.2900 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 121.7820 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 123.0920 10.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1760 124.0250 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 123.4940 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0620 122.3560 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4440 122.0540 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.5350 13.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.0580 14.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0390 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.9720 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 120.0330 13.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (659) 52_2H42_II2608021409194979106907b > (659) CC(CCc1ccco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (659) -14.0 > (659) 403.44 > (659) 3.64 > (659) 107.7 > (659) 0.527 > (659) 0 > (659) 14 > (659) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106933a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.4710 121.9640 4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4060 122.9520 4.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0170 124.1560 5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2490 122.2860 5.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7250 123.2060 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 122.5030 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 121.1670 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.5070 8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0780 120.3970 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.1710 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9870 120.0590 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.1630 12.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.3840 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.5110 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 120.7430 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.6390 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 119.9080 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 121.2300 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.7050 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0160 123.0170 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 123.9320 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 123.4340 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.3060 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 122.0240 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.5440 13.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.0930 14.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.0880 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.0420 16.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0710 13.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.2410 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6260 120.9110 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 0 31 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (660) 52_2H42_II2608021409194979106933a > (660) C[NH+](C)C1CC=C(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (660) -14.0 > (660) 419.51 > (660) 1.48 > (660) 99.0 > (660) 0.557 > (660) 1 > (660) 15 > (660) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107024a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 32.9930 122.0350 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4580 121.8710 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 123.1960 7.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 121.5040 6.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4600 120.1040 5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 119.4480 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.5550 8.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2470 120.3310 9.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 120.0910 9.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 119.8550 11.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 119.8630 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 120.1110 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.3470 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9290 120.6180 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9330 119.5480 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 119.8560 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 121.1830 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 121.6790 10.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2000 122.9770 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2650 123.9060 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5030 123.3570 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1410 122.2260 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.9110 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.0750 13.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.2100 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.6900 14.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.4220 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.6020 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 120.6910 7.6760 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6080 119.4070 7.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 121.3070 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 31 1 0 7 2 1 0 13 8 1 0 23 14 2 0 31 4 1 0 28 11 1 0 22 17 1 0 M CHG 1 30 1 M END > (661) 52_2H42_II2608021409194979107024a > (661) CC1(C)C2CCC1(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C([NH3+])C2 > (661) -14.0 > (661) 419.51 > (661) 2.0 > (661) 122.2 > (661) 0.586 > (661) 1 > (661) 15 > (661) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107337a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.7400 118.5080 6.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 119.9420 6.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8510 120.8580 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3550 122.0100 5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 121.6720 5.3080 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7590 120.1490 5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6420 121.8210 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 121.7220 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3990 123.1650 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1570 120.5650 7.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5270 120.8640 8.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 120.5950 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 120.3460 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0260 120.0870 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 120.0650 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.3110 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2880 120.5890 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 120.8650 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 119.7870 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5620 120.0940 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 121.4290 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 121.9380 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1500 123.2450 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2210 124.1910 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 123.6280 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0710 122.4820 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4450 122.1590 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 120.3470 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 119.7990 14.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.7220 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.5290 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.8190 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 6 2 1 0 17 12 1 0 27 18 2 0 10 2 1 0 32 15 1 0 26 21 1 0 M END > (662) 52_2H42_II2608021409194979107337a > (662) CC12CCC(C1)C(C)(C)C2Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (662) -14.0 > (662) 433.51 > (662) 3.9 > (662) 103.8 > (662) 0.649 > (662) 0 > (662) 14 > (662) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108051a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7290 123.4250 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 123.3820 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7720 124.5880 5.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7380 122.0830 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 123.3470 6.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 122.8640 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 121.6750 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 121.4220 5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0290 120.0950 5.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 119.5820 7.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.5740 7.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 120.4020 9.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.0290 9.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1450 119.8360 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.9790 11.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.3170 11.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.5370 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9800 120.7930 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0450 119.7350 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7390 120.0140 9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 121.3010 9.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0080 121.7590 9.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 123.0250 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1760 123.9130 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 123.4250 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 122.3350 10.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5160 122.0530 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.4930 12.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 119.9020 13.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8110 14.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 119.6940 15.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 119.7990 13.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (663) 52_2H42_II2608021409194979108051a > (663) CC(C)(C)[NH2+]Cc1cccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (663) -14.0 > (663) 432.51 > (663) 1.96 > (663) 116.1 > (663) 0.456 > (663) 1 > (663) 12 > (663) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108458a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.9950 119.1720 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.2170 8.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3760 121.6440 7.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6640 122.4720 7.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 122.2320 6.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 121.9090 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4960 121.7740 4.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4400 121.1710 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8770 121.6560 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4150 121.5080 8.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 120.1680 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 119.9690 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 119.9440 11.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.1110 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.3100 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.3430 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.5560 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.4440 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.6940 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.0010 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 121.4530 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 122.7620 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9150 123.6620 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.1950 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.0830 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 121.8220 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.5360 13.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.1570 14.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1800 14.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.2020 15.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 120.1030 13.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (664) 52_2H42_II2608021409194979108458a > (664) CC(CCN1CCCC1=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (664) -14.0 > (664) 420.47 > (664) 2.43 > (664) 114.8 > (664) 0.655 > (664) 0 > (664) 14 > (664) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979112946a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.0660 124.1570 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 122.9410 7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 122.8290 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 121.6210 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 121.6000 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4350 120.5720 5.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 119.5230 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 119.4130 7.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.4660 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.2620 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.0070 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.8080 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 119.8810 12.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.1460 11.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.3330 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.6260 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.5570 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.8700 10.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.2060 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.7250 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 123.0300 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0860 123.9800 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 123.4030 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 122.2510 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.9210 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.1850 12.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.3190 14.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.8060 14.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5870 15.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.6640 13.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (665) 52_2H42_II2608021409194979112946a > (665) CCCc1cncnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (665) -14.0 > (665) 401.43 > (665) 2.72 > (665) 120.3 > (665) 0.539 > (665) 0 > (665) 14 > (665) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113086a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.3200 119.1510 7.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.3540 8.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.2140 9.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.0090 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 119.8750 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 119.9550 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.1640 12.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.2960 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 120.5070 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.3870 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 119.6350 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 120.9520 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6320 121.4060 10.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 122.7210 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 123.6260 10.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.1610 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 122.0430 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.7820 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.1860 13.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.4210 14.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.9520 14.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.7810 15.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.7970 13.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 121.8430 7.5220 S 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 122.0240 6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 122.8450 8.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 121.4890 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2990 122.4680 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4600 123.6360 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7920 124.2510 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6420 123.0910 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7110 121.8830 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 3 1 0 18 9 2 0 32 28 1 0 23 6 1 0 17 12 1 0 M END > (666) 52_2H42_II2608021409194979113086a > (666) CN(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)S(=O)(=O)CC1CCCC1 > (666) -14.0 > (666) 456.53 > (666) 2.27 > (666) 131.9 > (666) 0.602 > (666) 0 > (666) 13 > (666) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113177a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9410 123.7180 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.8220 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 123.2710 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8920 122.1590 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 121.9090 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7480 120.6380 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.4380 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.4580 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.7050 8.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 122.1010 8.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 122.3820 6.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 121.9800 6.8730 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5370 123.1550 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9970 122.9240 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4540 121.9470 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5510 121.0030 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 121.4580 5.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.2580 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 120.0370 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.0280 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.2300 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.1860 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.2660 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.8340 14.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.5970 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.7900 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8190 119.5100 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 119.7480 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.0610 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.5060 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (667) 52_2H42_II2608021409194979113177a > (667) Nc1nc2cc(-c3c(COCC4CC=CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (667) -14.0 > (667) 405.46 > (667) 3.18 > (667) 103.8 > (667) 0.632 > (667) 0 > (667) 11 > (667) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113972a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0230 123.9600 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 123.0330 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 123.4400 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.3080 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 122.0130 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.7260 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.4680 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 120.4110 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.6580 8.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3340 121.4910 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6170 122.8210 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 123.5620 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0040 123.0820 5.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 121.8050 5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 120.9820 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0470 119.3740 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5980 118.9720 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3690 119.4330 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.1630 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 119.9620 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0020 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.2490 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.3400 13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 119.8540 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.7780 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.6360 15.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.8150 13.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 119.6340 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.9160 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.2420 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 121.7270 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 6 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 18 16 1 0 27 21 1 0 M END > (668) 52_2H42_II2608021409194979113972a > (668) Nc1nc2cc(-c3c(C(c4ccncc4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (668) -14.0 > (668) 412.45 > (668) 3.25 > (668) 107.4 > (668) 0.533 > (668) 0 > (668) 14 > (668) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497911424b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.7940 121.8040 5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9660 122.9800 5.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9600 122.4790 6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 121.2620 6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6040 121.4570 7.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.3460 8.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3000 120.2220 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.9950 10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1730 119.8600 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.9620 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.1910 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.3100 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9740 120.5520 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0100 119.4490 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7070 119.7210 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 121.0440 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 121.5170 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2320 122.8270 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2850 123.7470 10.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 123.2460 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1720 122.1190 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 121.8330 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 120.2600 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.4050 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 119.9610 14.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 119.8000 15.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 119.8100 13.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 122.7200 8.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 123.4070 7.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 124.1460 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0230 124.6480 5.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 125.5200 5.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 2 0 28 29 1 0 2 30 1 0 30 31 1 0 31 32 1 0 29 3 1 0 32 30 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (669) 52_2H42_II260802140919497911424b > (669) CC(c1nc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1)C1CC1 > (669) -14.0 > (669) 431.46 > (669) 2.8 > (669) 133.5 > (669) 0.493 > (669) 0 > (669) 15 > (669) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497911610b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9460 123.7940 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 122.8620 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 123.2630 10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.1250 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 121.8220 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6410 120.5370 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.2840 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.1920 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.3590 8.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 121.5080 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 122.6920 7.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 121.0230 6.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 121.9250 6.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 33.6060 122.4070 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8320 121.9910 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6000 120.9590 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7370 120.2080 5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8060 121.1590 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.9500 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.7890 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.8800 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.1250 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.1630 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.3530 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8520 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.6580 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.6940 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 119.4470 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.7360 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 121.0620 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6940 121.5550 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 13 12 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (670) 52_2H42_II260802140919497911610b > (670) Nc1nc2cc(-c3c(CC(=O)OC4C=CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (670) -14.0 > (670) 419.44 > (670) 2.5 > (670) 120.8 > (670) 0.492 > (670) 0 > (670) 10 > (670) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979118041a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.6640 122.9040 6.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 123.7040 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1680 122.9690 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2240 121.4460 7.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7370 120.8840 5.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 119.4520 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 119.5680 7.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.7970 8.2720 N 0 0 1 0 0 0 0 0 0 0 0 0 30.8330 120.5300 9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.2840 9.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 120.0160 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.9900 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.2230 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 120.4900 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5360 120.6930 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.5710 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 119.8140 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8150 121.1250 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 121.5780 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7060 122.8910 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7280 123.7870 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 123.3300 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 122.2140 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 121.9600 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7360 120.1490 13.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.1530 14.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8040 119.7040 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.4150 15.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 119.6970 13.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (671) 52_2H42_II2608021409194979118041a > (671) CCCC1CCC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (671) -14.0 > (671) 393.47 > (671) 1.79 > (671) 99.0 > (671) 0.628 > (671) 1 > (671) 14 > (671) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497911855a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1510 124.2640 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 123.2800 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 123.6060 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.4330 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 122.0560 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.7510 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.4090 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.2550 9.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.4050 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5490 119.5610 7.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3690 120.0000 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 121.1450 6.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 121.4340 7.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5380 122.5830 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 122.6790 6.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2090 124.0480 6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6390 123.8060 5.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1650 122.7610 6.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0970 122.2540 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 120.0060 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8500 119.8710 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.9980 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2670 12.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.4640 13.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.0500 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.9500 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8750 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8840 13.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 119.7190 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 120.0770 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 121.4230 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.9860 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (672) 52_2H42_II260802140919497911855a > (672) Nc1nc2cc(-c3c(-c4nccn4CC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (672) -14.0 > (672) 431.46 > (672) 2.21 > (672) 121.6 > (672) 0.508 > (672) 0 > (672) 13 > (672) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119151a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7480 121.1110 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0080 122.3170 7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 122.7770 6.9350 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0330 124.2440 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4690 122.5960 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 121.3980 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 121.3950 5.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5000 120.2960 5.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3050 119.2140 6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7830 119.1800 7.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.2870 8.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.1880 9.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.8710 9.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 119.7570 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 119.9430 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.2520 11.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.3850 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.7150 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.6770 10.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 120.0290 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 121.3720 10.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 121.9250 10.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 123.2170 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1930 124.1940 10.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5530 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 122.3860 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 122.0170 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.4870 12.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.0370 14.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.9280 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8600 15.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.8390 13.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (673) 52_2H42_II2608021409194979119151a > (673) CCC(C)Cc1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (673) -14.0 > (673) 429.48 > (673) 3.36 > (673) 120.3 > (673) 0.499 > (673) 0 > (673) 14 > (673) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119359a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7840 123.7890 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5810 124.0480 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 122.9130 6.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 121.6900 5.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.6790 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.5040 5.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4590 121.3030 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.4970 8.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.3270 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.0600 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.8890 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 119.9780 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.2220 11.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.3900 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.5970 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 119.4870 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 119.7180 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.0060 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.4350 10.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 122.7340 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.6100 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.1770 10.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.0870 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.8440 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 120.2380 13.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.4580 14.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 119.9470 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2070 119.7510 15.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7870 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 122.6270 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 123.7150 7.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 2 0 30 31 1 0 30 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (674) 52_2H42_II2608021409194979119359a > (674) CCn1[nH]c(=O)c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C > (674) -14.0 > (674) 419.45 > (674) 1.72 > (674) 132.3 > (674) 0.461 > (674) 0 > (674) 13 > (674) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119566b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6140 124.4680 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5050 122.9990 5.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6610 122.0700 4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6720 122.7140 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 122.7690 6.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 123.7130 6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 123.0470 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5960 121.6950 7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.5290 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2850 120.2980 9.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.0590 9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1610 119.8380 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.8600 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.0960 11.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.3080 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9580 120.5500 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0210 119.4620 10.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 119.7350 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 121.0480 10.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0030 121.5210 10.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1750 122.8240 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 123.7380 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 123.2300 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 122.1100 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 121.8240 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.0770 12.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.1700 14.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 119.7000 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 119.4640 15.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 119.6200 13.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 121.5290 6.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 2 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (675) 52_2H42_II2608021409194979119566b > (675) CC(C)(C)n1ccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (675) -14.0 > (675) 417.47 > (675) 2.85 > (675) 112.4 > (675) 0.53 > (675) 0 > (675) 11 > (675) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497912030a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0000 123.8670 10.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 122.9350 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 123.3330 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 122.1950 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 121.8920 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 120.6030 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.3520 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.1410 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.1840 8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 121.3710 7.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0600 122.7190 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 123.4930 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 122.4130 6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9880 122.6860 5.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0700 123.0630 6.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3680 122.4040 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 121.1630 6.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.8680 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.8220 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.0430 12.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.3070 12.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.5900 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 120.1650 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.1400 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.1630 15.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.0230 13.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.5150 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.8040 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 121.1340 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.6250 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 16 13 1 0 M CHG 1 15 1 M END > (676) 52_2H42_II260802140919497912030a > (676) Nc1nc2cc(-c3c(CC4CCC5(C[NH2+]C5)O4)ccc4c3OCC(=O)N4)ccn2n1 > (676) -14.0 > (676) 407.45 > (676) 0.35 > (676) 120.4 > (676) 0.576 > (676) 1 > (676) 13 > (676) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979122981b RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8150 123.7180 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 122.7980 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.2150 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 122.0860 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1180 121.8020 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.5190 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.2800 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 120.1140 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.2120 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 121.5900 7.4780 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0630 122.6140 8.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6500 123.6530 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 122.8060 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 121.6180 6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 121.2660 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 120.3870 5.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.8560 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 119.7620 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.9310 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 120.1880 11.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2970 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.5360 14.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.0370 14.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.9020 15.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.8100 13.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.4170 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 119.6880 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 121.0100 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5780 121.4850 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 10 1 0 25 19 1 0 16 14 1 0 M END > (677) 52_2H42_II2608021409194979122981b > (677) Nc1nc2cc(-c3c(CC4CCCC45CC5)ccc4c3OCC(=O)N4)ccn2n1 > (677) -14.0 > (677) 389.46 > (677) 3.43 > (677) 94.5 > (677) 0.716 > (677) 0 > (677) 15 > (677) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123951a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.3110 122.2030 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 122.5930 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4500 123.8920 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 121.4910 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 121.3570 6.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4520 120.3330 6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 119.7860 8.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.5350 8.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 120.3440 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.0140 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.8110 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 119.9320 12.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.2400 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4320 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.7210 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.6690 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.9920 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 121.3180 10.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 121.8430 10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0910 123.1280 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 124.0780 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.4900 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0090 122.3440 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 122.0050 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.3110 13.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.4090 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.8730 15.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.6520 16.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.7100 13.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (678) 52_2H42_II2608021409194979123951a > (678) CC(C)c1occc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (678) -14.0 > (678) 389.42 > (678) 3.69 > (678) 107.7 > (678) 0.553 > (678) 0 > (678) 15 > (678) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979124517a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.7520 119.1930 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1880 119.3670 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.3430 8.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1600 121.7270 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3700 122.3070 6.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 123.4310 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 123.8430 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3730 122.5310 5.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 121.7070 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.6770 5.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.3050 9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.0830 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 120.0170 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.1640 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 120.3820 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.4570 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 120.7000 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.5980 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.8650 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 121.1820 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 121.6530 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.9570 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8770 123.8730 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 123.3750 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.2530 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.9720 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.5960 13.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.1500 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 120.1630 14.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 120.1510 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 120.1160 13.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (679) 52_2H42_II2608021409194979124517a > (679) CCC(CN1CCCC1=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (679) -14.0 > (679) 420.47 > (679) 2.43 > (679) 114.8 > (679) 0.655 > (679) 0 > (679) 15 > (679) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979126188a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.3110 120.5400 9.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5760 120.8980 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5320 119.9370 9.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6330 120.6130 10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 120.2150 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 121.1300 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.6550 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1660 120.4750 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.7320 8.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5900 121.6280 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6140 123.0100 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 123.8320 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 123.2500 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 121.9280 5.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 121.1540 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 119.4090 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9610 118.8700 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6330 119.3800 6.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.0400 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0040 119.7850 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 119.9470 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.3770 11.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.6000 13.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.0390 14.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 119.7780 14.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5860 15.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.7040 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 122.5420 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3080 122.9180 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 121.9650 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 122.1370 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 6 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 18 16 1 0 27 21 1 0 M END > (680) 52_2H42_II2608021409194979126188a > (680) Nc1nc2cc(-c3c(C(c4cccnc4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (680) -14.0 > (680) 412.45 > (680) 3.25 > (680) 107.4 > (680) 0.533 > (680) 0 > (680) 12 > (680) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979126582a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.9650 118.1370 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1750 118.8570 7.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 119.2950 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.6260 8.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3690 121.6760 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4780 123.0440 7.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 123.4940 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 122.3760 6.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 121.2690 6.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 120.4390 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.1980 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 120.0170 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 120.0620 12.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.3020 12.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.5050 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 120.7730 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8240 119.6890 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5210 119.9870 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 121.3190 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 121.8220 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 123.1300 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1590 124.0700 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 123.5220 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0260 122.3770 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 122.0650 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.4080 13.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 119.8900 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.8500 14.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.7250 15.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.8920 13.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (681) 52_2H42_II2608021409194979126582a > (681) COCC(c1ccco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (681) -14.0 > (681) 405.41 > (681) 2.68 > (681) 116.9 > (681) 0.524 > (681) 0 > (681) 15 > (681) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979126772a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.3740 124.1840 5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0880 123.3760 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2470 123.5360 6.9130 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7920 123.5290 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6260 122.5820 7.8660 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8250 121.3940 7.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 121.2770 6.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5830 120.1200 6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7240 119.5070 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.3430 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.1750 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.9260 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.7890 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 119.9190 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.1760 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.3000 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.5520 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.4510 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.7190 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 121.0400 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.5080 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9550 122.8200 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0090 123.7350 10.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 123.2380 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8940 122.1130 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.8340 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.2570 13.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.5120 14.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 119.9730 14.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7930 15.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.7620 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1350 122.3180 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 5 32 1 0 32 3 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (682) 52_2H42_II2608021409194979126772a > (682) CC[NH+]1CC(n2nccc2-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (682) -14.0 > (682) 431.48 > (682) 0.63 > (682) 116.8 > (682) 0.437 > (682) 1 > (682) 13 > (682) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979127773a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8150 123.5550 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 122.6780 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 123.1470 10.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 122.0460 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 121.8280 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 120.5740 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4100 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 120.4130 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.5930 8.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4560 120.8150 7.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7700 122.2970 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 122.5760 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 121.3490 5.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 120.1630 5.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.1860 6.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5010 118.8480 6.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1160 118.6610 6.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9500 117.3390 5.9780 F 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 119.3210 5.1110 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.1740 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.9710 11.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.9930 12.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2080 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.1780 13.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.2260 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.8130 14.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.5830 16.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7660 13.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 119.4280 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.6390 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 120.9380 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.3590 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 10 1 0 28 22 1 0 M CHG 1 9 1 M END > (683) 52_2H42_II2608021409194979127773a > (683) Nc1nc2cc(-c3c([NH2+]C4CCCCC4OC(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (683) -14.0 > (683) 445.45 > (683) 2.05 > (683) 120.4 > (683) 0.517 > (683) 1 > (683) 16 > (683) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979128691a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0940 123.8290 9.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9830 122.8930 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.2820 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.1410 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 121.8400 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6200 120.5560 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.3230 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.1530 9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.1890 8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 121.5820 7.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3610 122.4290 8.1890 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4370 123.6950 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 122.5450 7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1830 121.8460 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9890 120.5460 5.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3620 120.8090 5.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5450 121.3450 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8360 122.6930 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.9670 10.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 119.9360 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0870 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.2790 12.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.4870 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.1630 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 120.1590 14.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 120.1760 15.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 120.0740 13.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 119.4650 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.7540 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 121.0830 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 121.5860 10.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 11 1 0 27 21 1 0 18 13 1 0 M CHG 1 10 1 M END > (684) 52_2H42_II2608021409194979128691a > (684) Nc1nc2cc(-c3c(C[NH2+]C4CC45CCOCC5)ccc4c3OCC(=O)N4)ccn2n1 > (684) -14.0 > (684) 421.48 > (684) 0.94 > (684) 120.4 > (684) 0.577 > (684) 1 > (684) 13 > (684) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979129302a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8220 123.6780 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.7630 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.1820 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 122.0540 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 121.7850 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5880 120.5210 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 120.3190 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.2510 9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.3720 7.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 121.5650 7.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2450 122.6770 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 123.6950 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3230 123.0480 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6200 123.4050 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8170 124.6000 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9530 123.8460 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1730 121.5390 6.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7540 121.2170 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 120.0680 9.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8260 119.9480 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 120.0200 11.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 120.2080 11.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.2410 12.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.4090 14.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.0000 14.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.8410 15.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8760 13.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6360 119.4110 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 119.6660 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 120.9790 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 121.4500 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 13 1 0 M CHG 1 10 1 M END > (685) 52_2H42_II2608021409194979129302a > (685) Nc1nc2cc(-c3c(C[NH+]4CCC5(CCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (685) -14.0 > (685) 419.51 > (685) 1.66 > (685) 99.0 > (685) 0.6 > (685) 1 > (685) 13 > (685) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979131288a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8730 123.8400 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 122.9400 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1150 123.3710 10.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 122.2570 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.9940 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.7290 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.5120 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.3990 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.5410 8.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 119.4160 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 119.7870 6.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.9830 5.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 122.0030 6.5060 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6150 121.9760 6.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4810 121.0830 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 121.4890 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5700 122.5770 7.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2770 122.8620 7.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 121.9110 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.1780 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 120.0570 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1440 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.3680 12.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.5040 13.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.0400 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.0290 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.9600 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.0340 13.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.6210 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.8690 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 121.1760 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6970 121.6310 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 14 1 0 M END > (686) 52_2H42_II2608021409194979131288a > (686) Nc1nc2cc(-c3c(N4CCCC(n5ccnn5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (686) -14.0 > (686) 431.46 > (686) 1.74 > (686) 128.5 > (686) 0.502 > (686) 0 > (686) 14 > (686) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979132911a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 30.0030 118.6800 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4050 119.3420 8.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 119.7980 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.5300 8.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3840 120.8130 7.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 122.0760 7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 123.0330 7.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 122.1610 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 121.6260 4.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 33.2330 123.4570 5.9430 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9400 121.5290 6.6730 F 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 120.3190 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 120.0450 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 119.8560 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 119.9370 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 120.2240 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0850 120.4350 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.7760 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 119.7780 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 120.1430 11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.4640 10.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 122.0230 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0510 123.2890 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1660 124.2580 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 123.5940 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 122.4420 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 122.0570 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.3690 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 119.8790 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.7630 14.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.6270 15.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.7580 13.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (687) 52_2H42_II2608021409194979132911a > (687) CC(C)C(NC(=O)C(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (687) -14.0 > (687) 448.41 > (687) 2.69 > (687) 123.6 > (687) 0.564 > (687) 0 > (687) 13 > (687) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134010b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5300 121.8260 4.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 121.8600 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 121.6630 4.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.7890 5.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0870 121.6850 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 121.6740 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.2580 8.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8130 120.2010 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.0030 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.9610 11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1150 12.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.3230 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 120.3800 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 120.6200 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5770 119.5220 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 119.8000 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 121.1230 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.6080 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 122.9190 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8260 123.8440 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 123.3250 10.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 122.1900 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0950 121.8980 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 120.5350 13.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 120.1940 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 120.1740 14.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 120.1780 15.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 120.0890 13.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 119.1610 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 119.7070 6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 3 1 M END > (688) 52_2H42_II2608021409194979134010b > (688) CC[NH2+]C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (688) -14.0 > (688) 407.5 > (688) 1.92 > (688) 111.2 > (688) 0.612 > (688) 1 > (688) 15 > (688) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134310a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.6750 119.9870 5.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.2440 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 121.4880 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 121.7800 7.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9180 123.0860 8.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.5920 8.2070 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8740 120.4840 9.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 120.3060 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.1600 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1730 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3520 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 120.5260 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5970 120.7430 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6370 119.6370 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 119.8920 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 121.2030 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 121.6760 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 122.9820 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8260 123.8950 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.4110 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 122.2860 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 122.0150 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.4290 13.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 119.8660 14.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.9270 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8240 15.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 120.0290 13.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 119.2370 7.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1530 119.1070 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1430 118.1500 5.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 119.9960 6.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 119.0110 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 6 29 30 2 0 29 31 1 0 28 32 1 0 32 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 31 -1 M END > (689) 52_2H42_II2608021409194979134310a > (689) CC1=CC(C)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C(=O)[O-])C1 > (689) -14.0 > (689) 432.46 > (689) 1.75 > (689) 134.7 > (689) 0.602 > (689) -1 > (689) 13 > (689) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134431a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 33.5170 121.0890 3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9690 120.7440 5.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2280 119.5300 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 119.8840 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 120.1850 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.5270 8.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 120.3750 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.1130 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.9410 11.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 120.0280 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.2770 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.4440 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 120.6780 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 119.5910 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 119.8570 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 121.1610 10.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.6300 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 122.9270 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9360 123.8340 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 123.3360 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.2230 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 121.9440 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3120 13.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.4650 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9850 14.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.7980 15.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8390 13.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7580 121.8920 5.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8980 122.4580 6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9120 122.7470 5.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5410 123.7790 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5320 121.4660 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 3 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 2 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (690) 52_2H42_II2608021409194979134431a > (690) CC(CC#CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)OC(C)(C)C > (690) -14.0 > (690) 433.51 > (690) 3.45 > (690) 103.8 > (690) 0.611 > (690) 0 > (690) 15 > (690) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979134554a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1900 124.0780 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 123.1310 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5110 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0400 122.3630 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4100 122.0370 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.7430 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.4790 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 120.4650 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.6800 8.4180 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5420 121.5120 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 120.8380 6.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2570 121.5630 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 122.9260 5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 123.5250 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3700 122.8500 7.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 119.3790 7.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 119.2050 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 119.2050 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 120.3080 10.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0230 120.1170 11.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 120.0840 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7840 120.2630 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.3000 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 119.7950 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 119.8040 14.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.6720 15.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.9040 13.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8340 119.6680 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5390 119.9780 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 121.3130 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.8240 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 6 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 18 16 1 0 27 21 1 0 M END > (691) 52_2H42_II2608021409194979134554a > (691) Nc1nc2cc(-c3c(C(c4ncccn4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (691) -14.0 > (691) 413.44 > (691) 2.64 > (691) 120.3 > (691) 0.528 > (691) 0 > (691) 15 > (691) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135063a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.8400 121.9100 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 121.4240 7.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5500 120.1900 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.1110 9.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.9150 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 119.8180 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 119.9420 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.1680 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.2490 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.5390 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 119.4650 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.7750 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 121.1100 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 121.6220 10.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0520 122.9280 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1220 123.8760 10.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.3070 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 122.1590 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.8330 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.2770 13.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.4630 14.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.0180 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.8920 15.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.8280 13.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 121.1960 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2410 122.2660 6.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 122.3110 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9200 123.4940 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 124.0840 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 123.3320 5.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 9 4 1 0 19 10 2 0 30 26 1 0 24 7 1 0 18 13 1 0 M END > (692) 52_2H42_II2608021409194979135063a > (692) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)Cn1cccn1 > (692) -14.0 > (692) 403.45 > (692) 2.38 > (692) 112.4 > (692) 0.529 > (692) 0 > (692) 12 > (692) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135109b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8180 123.6710 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 122.7840 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.2320 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.1320 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1730 121.8880 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 120.6260 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.4250 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0020 120.4640 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.6690 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4750 121.6430 7.6150 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4580 121.1340 6.4970 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2040 121.1470 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0490 122.4900 6.3430 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5990 122.6550 6.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4540 123.6850 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1830 124.9140 6.2490 F 0 0 0 0 0 0 0 0 0 0 0 0 34.7630 123.4290 6.5250 F 0 0 0 0 0 0 0 0 0 0 0 0 33.2530 123.7400 8.0810 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 120.2750 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 120.0540 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.0300 12.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.2170 12.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7320 120.1620 13.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.2270 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 119.8220 14.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 119.5900 15.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.7940 13.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.5070 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7410 10.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.0410 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 121.4760 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 6 13 12 1 6 13 14 1 0 14 15 1 1 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 10 1 0 27 21 1 0 14 11 1 0 M END > (693) 52_2H42_II2608021409194979135109b > (693) Nc1nc2cc(-c3c(CC4C5CC4C5C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (693) -14.0 > (693) 429.4 > (693) 3.3 > (693) 94.5 > (693) 0.666 > (693) 0 > (693) 13 > (693) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137201b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0820 119.8220 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 119.5640 7.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.7990 8.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7860 121.6050 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4920 122.9830 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 123.8080 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3950 123.3750 5.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6840 122.0630 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 121.1360 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4660 119.7340 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 120.5910 9.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.3640 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1430 120.1630 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 120.1710 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.3860 12.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.5980 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9460 120.8430 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9830 119.7410 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 120.0160 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 121.3420 10.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 121.8220 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1930 123.1330 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2420 124.0580 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 123.5470 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1400 122.4150 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5230 122.1260 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.4600 13.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 119.9230 14.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.9130 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.7810 15.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.9900 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (694) 52_2H42_II2608021409194979137201b > (694) CCC(c1ccncc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (694) -14.0 > (694) 414.47 > (694) 3.55 > (694) 107.4 > (694) 0.529 > (694) 0 > (694) 14 > (694) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137338c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5490 121.6300 2.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2200 121.1910 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4170 121.4390 5.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 121.9840 4.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2460 121.4830 5.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 122.3850 6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 122.0140 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 120.7270 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.3180 8.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.1850 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.9710 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.8450 11.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.9510 12.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.1760 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.2870 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.5290 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.4520 11.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 119.7230 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 121.0230 10.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.4940 10.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.7840 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8770 123.6930 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 123.1840 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 122.0730 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 121.7850 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.2510 13.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.4180 14.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.9690 15.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8160 16.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.8070 13.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.8270 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2690 120.2030 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 2 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (695) 52_2H42_II2608021409194979137338c > (695) CC(C)Oc1ccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (695) -14.0 > (695) 429.48 > (695) 3.69 > (695) 103.8 > (695) 0.502 > (695) 0 > (695) 15 > (695) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979138403a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9820 123.8720 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 122.9420 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 123.3460 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.2080 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 121.9100 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.6230 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.3690 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9520 120.1830 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.2290 8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6910 119.2850 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4610 119.8440 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 121.0490 6.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 121.2660 7.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3480 122.5080 7.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 122.6460 6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8980 122.8310 7.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2030 123.9660 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.9330 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 119.8730 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0470 12.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.2900 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.5080 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1300 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0850 14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 120.0670 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.9990 13.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7010 119.5290 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.8150 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.1410 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 121.6320 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (696) 52_2H42_II2608021409194979138403a > (696) Nc1nc2cc(-c3c(-c4ccnn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (696) -14.0 > (696) 401.43 > (696) 2.58 > (696) 112.4 > (696) 0.544 > (696) 0 > (696) 15 > (696) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913861a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8520 123.9020 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.9790 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 123.3840 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2520 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 121.9610 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 120.6770 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.4240 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 120.3160 9.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.5110 8.1630 N 0 0 2 0 0 0 0 0 0 0 0 0 28.9780 119.5920 7.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3630 118.7110 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 119.6330 5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0930 120.3680 6.9410 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6020 121.7420 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0190 121.6600 5.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1130 121.9530 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 123.3730 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 123.9150 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5500 122.8020 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 119.9500 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 119.7500 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.8960 12.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.2250 11.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.3010 13.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.3840 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.8360 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.6040 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.6690 13.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5850 119.5810 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 119.8610 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8470 121.1860 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 121.6700 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 M CHG 1 9 1 M END > (697) 52_2H42_II260802140919497913861a > (697) Nc1nc2cc(-c3c([NH+]4CCCC4C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (697) -14.0 > (697) 433.54 > (697) 2.57 > (697) 99.0 > (697) 0.59 > (697) 1 > (697) 14 > (697) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140681a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8810 123.7550 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 122.8530 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.2720 10.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 122.1620 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.8900 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.6300 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.4000 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 120.4210 9.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.6190 8.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4090 120.9150 7.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6150 120.4970 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 121.8630 6.3860 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9020 123.0350 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2890 123.6950 7.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3200 122.7330 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3950 121.7040 6.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4040 121.9780 5.8360 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5530 123.5030 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.2640 9.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 120.0540 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 120.0170 12.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.1930 11.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1230 12.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.2670 14.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.8300 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.5910 15.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.7850 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5360 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.7970 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.0990 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 121.5630 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 11 1 1 12 13 1 0 14 13 1 6 14 15 1 0 15 16 2 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 18 14 1 0 M END > (698) 52_2H42_II2608021409194979140681a > (698) Nc1nc2cc(-c3c(C(=O)CC4CC5C=CC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (698) -14.0 > (698) 415.45 > (698) 3.09 > (698) 111.6 > (698) 0.5 > (698) 0 > (698) 12 > (698) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917906a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.0090 123.3510 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 123.5940 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 123.7650 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 122.5140 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 121.3780 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 121.1610 5.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.1750 8.1490 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4340 118.9500 7.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.1400 9.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 119.8420 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.7930 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.0280 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.3200 11.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.3900 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4910 120.7060 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4680 119.6570 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 120.0020 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8110 121.3470 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5770 121.8920 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 123.1920 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9360 124.1650 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 123.5380 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 122.3720 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1290 122.0110 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 120.5980 13.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.2560 14.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.1450 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 120.1360 15.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.9900 13.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (699) 52_2H42_II260802140919497917906a > (699) CCCC=C(C)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (699) -14.0 > (699) 393.45 > (699) 3.09 > (699) 114.8 > (699) 0.574 > (699) 0 > (699) 15 > (699) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497918640a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8290 123.7470 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 122.8550 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 123.3130 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.2030 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 121.9600 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6600 120.6900 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4980 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 120.4660 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.6420 8.1320 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6700 119.4510 7.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 119.3760 6.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 119.7850 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5040 120.7920 7.0590 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7170 122.2210 6.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 122.6530 6.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0300 122.1880 5.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1890 122.8720 5.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8560 123.7090 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5820 123.5680 7.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 120.2810 9.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 120.1340 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.1620 12.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.3420 11.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.4330 13.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 119.9110 14.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9600 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8780 15.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 120.0340 13.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5590 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.7910 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.1010 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 121.5400 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (700) 52_2H42_II260802140919497918640a > (700) Nc1nc2cc(-c3c(C4OCCC4Cn4cccn4)ccc4c3OCC(=O)N4)ccn2n1 > (700) -14.0 > (700) 431.46 > (700) 2.28 > (700) 121.6 > (700) 0.508 > (700) 0 > (700) 14 > (700) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497919130a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 28.9190 119.1270 6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 119.2040 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.5450 8.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0260 120.3600 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.0730 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.8970 11.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.9890 12.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.2670 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.4640 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 120.7500 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.6810 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.9940 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.3280 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.8430 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 123.1450 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1220 124.0930 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.5210 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 122.3730 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 122.0440 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.4090 13.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 119.9220 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.8310 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.7100 15.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.8250 13.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5070 121.3920 7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 121.7530 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 123.1000 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5340 122.9280 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 9 4 1 0 19 10 2 0 28 25 1 0 24 7 1 0 18 13 1 0 M END > (701) 52_2H42_II260802140919497919130a > (701) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC1 > (701) -14.0 > (701) 377.45 > (701) 3.6 > (701) 94.5 > (701) 0.724 > (701) 0 > (701) 12 > (701) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497922813a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 32.2030 123.5370 7.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 122.6000 8.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 121.4210 7.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6750 121.0090 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.1770 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 120.1380 9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 119.8360 9.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.7870 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.0140 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.2880 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 120.3550 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.6010 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 119.4970 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 119.7670 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 121.0900 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.5640 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 122.8770 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8500 123.7960 10.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 123.2960 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 122.1660 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 121.8830 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.5450 13.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.1870 14.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.1090 14.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.1010 15.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 119.9780 13.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2720 121.7990 6.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0640 120.9140 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9160 123.1450 6.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 1 1 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (702) 52_2H42_II260802140919497922813a > (702) CCC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)O > (702) -14.0 > (702) 395.46 > (702) 2.65 > (702) 114.8 > (702) 0.612 > (702) 0 > (702) 14 > (702) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923545a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8420 119.0900 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 119.1350 6.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1600 119.4780 7.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4110 119.9540 6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0750 5.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5590 120.4950 4.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7160 120.8010 5.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 120.6870 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5850 120.2650 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.5710 8.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8000 122.0030 7.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9940 120.3820 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 120.1880 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0190 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0350 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2290 12.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.4090 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.6390 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7210 119.5350 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.8000 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 121.1210 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.5910 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 122.9020 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 123.8180 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.3250 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.2000 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 121.9210 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.3160 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 119.7850 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 119.8130 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.7120 15.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.8870 13.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (703) 52_2H42_II260802140919497923545a > (703) COC(c1ccccc1)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (703) -14.0 > (703) 429.48 > (703) 3.8 > (703) 103.8 > (703) 0.5 > (703) 0 > (703) 13 > (703) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497923592a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 31.0930 123.6380 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 122.5810 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 122.7540 7.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3930 121.1610 7.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8910 120.9960 5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 119.5310 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7090 118.8860 6.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5700 119.6590 6.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5810 119.4520 7.9110 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2970 120.7260 8.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8660 120.5310 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 120.2870 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.1110 11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 120.1610 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.3890 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 120.5750 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5950 120.8190 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 119.7200 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 119.9920 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 121.3140 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6260 121.7910 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 123.1020 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 124.0220 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 123.5150 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.3860 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 122.1000 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.4970 13.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.9820 14.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 119.9630 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8550 15.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0050 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 9 7 1 0 31 14 1 0 25 20 1 0 M END > (704) 52_2H42_II260802140919497923592a > (704) C=C(C)C1CCC2OC2C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (704) -14.0 > (704) 417.47 > (704) 3.15 > (704) 107.1 > (704) 0.501 > (704) 0 > (704) 15 > (704) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924953b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4850 121.9790 5.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 121.3740 6.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1720 121.3210 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 119.9570 8.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 118.9270 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 119.9780 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 119.7900 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.8330 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.0630 12.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.2620 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.2290 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.4530 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6240 119.3400 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 119.5990 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8690 120.9180 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 121.3810 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 122.6950 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.6050 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.1250 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 122.0020 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 121.7310 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.5480 13.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.2280 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.2590 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.3380 15.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 120.1210 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 122.1620 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 123.4350 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3600 123.9270 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 123.5790 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5000 122.0670 6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1960 121.3120 6.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M END > (705) 52_2H42_II260802140919497924953b > (705) CC(CN(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCCC1 > (705) -14.0 > (705) 434.54 > (705) 3.96 > (705) 97.8 > (705) 0.631 > (705) 0 > (705) 15 > (705) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497925794a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.4690 123.5660 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5610 122.8050 7.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 121.8720 7.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5170 121.8190 6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.7940 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 119.3770 6.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 119.3400 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.4660 8.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3080 120.3630 9.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 120.1540 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1290 120.0570 11.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 120.1630 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.3770 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.4920 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 120.7350 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 119.6280 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 119.8930 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 121.2110 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9760 121.6830 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1500 122.9910 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.9050 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 123.4130 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1070 122.2880 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 122.0090 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.5440 13.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.1270 14.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.1100 14.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 120.0610 15.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 120.0820 13.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (706) 52_2H42_II260802140919497925794a > (706) C#CC1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (706) -14.0 > (706) 387.44 > (706) 3.22 > (706) 94.5 > (706) 0.659 > (706) 0 > (706) 15 > (706) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926249b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0840 123.8230 10.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 122.8900 10.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 123.2850 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.1450 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 121.8360 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.5540 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.2960 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0880 120.2040 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.3410 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 119.4370 7.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5810 119.9260 6.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 121.1150 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 121.4190 7.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5260 122.6360 7.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 122.5410 7.1070 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8930 123.5260 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0240 123.6520 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2900 123.6260 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0780 122.8810 5.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.9370 9.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 119.7810 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 119.8910 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.1440 11.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.1930 13.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.3680 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.8800 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.7030 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.7140 13.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 119.4750 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.7660 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.0900 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.5900 10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (707) 52_2H42_II260802140919497926249b > (707) Nc1nc2cc(-c3c(-c4nncn4CC4CCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (707) -14.0 > (707) 432.44 > (707) 1.75 > (707) 134.5 > (707) 0.498 > (707) 0 > (707) 14 > (707) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497927375a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.6400 120.0420 5.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 121.1630 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5710 121.4810 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9380 122.5810 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0980 123.8520 7.1610 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8480 124.7850 6.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 123.5830 6.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8390 124.6460 6.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 122.2110 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 122.0380 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.7690 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1060 120.5460 9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 120.3070 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 120.0880 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 120.0910 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.3170 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.5460 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.7950 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 119.7010 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.9800 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 121.3040 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 121.7880 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 123.0930 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0640 124.0170 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3030 123.5020 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 122.3710 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 122.0780 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.3810 13.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 119.8320 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 119.8060 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.6590 15.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.8910 13.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 1 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (708) 52_2H42_II260802140919497927375a > (708) C=C1CCC(O)C(O)C1=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (708) -14.0 > (708) 433.47 > (708) 1.85 > (708) 135.0 > (708) 0.495 > (708) 0 > (708) 15 > (708) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497928146a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.4990 119.7890 6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.9150 6.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.0610 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 119.8720 7.7710 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3930 121.0340 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.6680 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.4370 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 120.1010 11.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.0040 12.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.2360 12.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.5680 11.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.7730 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.6430 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 119.8740 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9150 121.1820 10.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 121.6180 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.9310 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8650 123.8150 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 123.3820 10.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 122.2790 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 122.0410 11.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.1000 13.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.0910 14.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.6020 14.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.2470 16.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.6430 13.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 119.4780 7.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8010 120.6990 7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 118.4500 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (709) 52_2H42_II260802140919497928146a > (709) C#CC[NH+](Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (709) -14.0 > (709) 391.46 > (709) 0.74 > (709) 99.0 > (709) 0.557 > (709) 1 > (709) 15 > (709) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497929008a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3950 122.0320 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 121.7380 7.5980 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9140 122.2150 7.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 122.9840 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9990 123.4410 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3850 123.1330 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5490 122.3670 5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 121.9090 5.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 120.2480 8.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2540 119.5490 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 119.4900 7.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.1540 9.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.8470 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0040 119.7230 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 119.9020 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8260 120.1940 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.3170 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.6060 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8130 119.5430 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.8600 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 121.1970 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 121.7180 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 123.0200 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1990 123.9730 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 123.3920 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 122.2380 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 121.9030 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9640 120.3120 13.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.5380 14.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.9930 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8340 15.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.7530 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 1 9 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (710) 52_2H42_II260802140919497929008a > (710) CC(c1ccccc1)C(C)(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (710) -14.0 > (710) 429.48 > (710) 3.32 > (710) 114.8 > (710) 0.458 > (710) 0 > (710) 13 > (710) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932051a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7770 122.7500 3.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2530 121.5540 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1450 120.3420 4.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7940 121.2220 4.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 121.6260 5.4890 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4480 120.9450 5.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 121.6290 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 121.6560 7.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7790 120.2500 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2510 120.1870 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.9210 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1090 119.8640 11.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.0630 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8970 120.3200 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.3860 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.6590 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9540 119.5800 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6550 119.8810 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 121.2130 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 121.7170 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2210 123.0260 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2880 123.9650 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 123.4100 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1530 122.2670 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 121.9510 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 120.5720 13.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.1730 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.1310 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.1310 15.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 120.0250 13.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 122.2570 7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3120 121.5880 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (711) 52_2H42_II260802140919497932051a > (711) CC(C)C[NH+]1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (711) -14.0 > (711) 435.55 > (711) 1.8 > (711) 99.0 > (711) 0.568 > (711) 1 > (711) 13 > (711) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932240a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9210 123.9720 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 123.0630 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.4870 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.3700 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 122.0980 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.8250 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.5950 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 120.5550 9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.7350 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 119.7920 7.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6150 120.3310 6.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9920 121.5870 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 121.8820 7.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 123.1630 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 123.5550 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2070 122.5260 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6910 123.5030 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.2980 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 120.1120 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.1610 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.3970 11.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.5000 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 119.9280 14.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9270 14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8130 15.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.9930 13.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.7250 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 119.9830 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.2950 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 121.7530 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (712) 52_2H42_II260802140919497932240a > (712) Nc1nc2cc(-c3c(-c4nncn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (712) -14.0 > (712) 402.42 > (712) 1.98 > (712) 125.3 > (712) 0.535 > (712) 0 > (712) 14 > (712) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932792a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.8680 121.8010 6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 121.1930 7.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0900 122.1270 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 122.9660 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 123.3440 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7610 122.6190 7.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3230 124.3370 5.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2370 119.7270 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1550 8.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9900 120.1260 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.8600 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8950 119.8410 11.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0830 12.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.3240 12.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.3380 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 120.5220 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.3740 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.5840 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 120.8850 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.2960 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 122.6170 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.4910 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.0970 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.0020 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 121.7840 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.4750 13.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.8670 14.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 120.3610 14.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.2960 15.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 120.0440 13.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 -1 M END > (713) 52_2H42_II260802140919497932792a > (713) CC1(CCC(=O)[O-])CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (713) -14.0 > (713) 406.42 > (713) 1.33 > (713) 134.7 > (713) 0.653 > (713) -1 > (713) 14 > (713) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932969a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.9820 119.4040 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.6370 8.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2780 121.9530 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 123.0430 8.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 121.8480 6.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 123.0160 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2710 122.6770 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2450 123.2270 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3790 121.9150 7.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7580 121.3100 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 120.4410 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 120.2090 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0530 120.0480 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.1140 12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.3480 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.5190 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 120.7940 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.7260 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 120.0280 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 121.3500 10.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 121.8560 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 123.1460 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1950 124.0820 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.5280 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 122.3920 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 122.0750 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.4790 13.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.0010 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.9580 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.8590 15.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9710 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (714) 52_2H42_II260802140919497932969a > (714) CC(C(=O)NCC1COC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (714) -14.0 > (714) 422.45 > (714) 1.18 > (714) 132.9 > (714) 0.562 > (714) 0 > (714) 11 > (714) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933618a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1600 119.6970 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3220 120.0380 5.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8370 121.2960 5.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5110 122.5850 5.9390 C 0 0 1 0 0 0 0 0 0 0 0 0 34.9650 123.8080 5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 122.6800 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 121.4400 7.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 121.5760 7.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1090 122.8050 8.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.2870 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1570 120.1650 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.8820 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 119.7640 11.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 119.9300 12.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.2070 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.3190 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 120.5590 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9330 119.4920 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6400 119.7780 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 121.0850 10.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 121.5980 9.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1360 122.8890 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2050 123.8300 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 123.2620 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 122.1190 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.8090 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.3350 13.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.4530 14.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.9810 14.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.8280 15.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.7880 13.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 120.1730 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (715) 52_2H42_II260802140919497933618a > (715) CC1CC(C)C[NH+](C(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (715) -14.0 > (715) 435.55 > (715) 1.8 > (715) 99.0 > (715) 0.58 > (715) 1 > (715) 12 > (715) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933647a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0650 123.8810 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 122.9610 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 123.3560 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 122.2310 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 121.9440 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7820 120.6950 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 120.4520 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0970 120.4330 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.6710 8.3700 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0410 122.0440 7.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 121.8270 6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.4270 6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 119.6200 7.3360 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8900 119.0000 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 119.7030 6.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5620 119.2740 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6270 120.2750 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2580 121.2710 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5170 120.9440 6.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.1350 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 119.9010 11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 119.9420 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.2070 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.2940 13.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 119.7670 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.6860 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.5350 15.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.7330 13.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8020 119.6070 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 119.8770 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.1810 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.6640 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (716) 52_2H42_II260802140919497933647a > (716) Nc1nc2cc(-c3c([NH+]4CCCC4Cn4cccn4)ccc4c3OCC(=O)N4)ccn2n1 > (716) -14.0 > (716) 431.48 > (716) 0.88 > (716) 116.8 > (716) 0.442 > (716) 1 > (716) 14 > (716) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934176a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0190 120.7920 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 121.6700 6.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0410 121.5390 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.6750 8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0080 120.4610 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.2660 10.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 120.0610 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0500 12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2350 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4370 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.6020 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.4500 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 119.6530 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 120.9520 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.3620 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 122.6810 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8060 123.5500 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 123.1660 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.0720 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 121.8610 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.1720 13.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.3050 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.8730 14.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.6430 16.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.8210 13.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 121.0330 6.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 122.2780 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 123.3810 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 123.0080 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (717) 52_2H42_II260802140919497934176a > (717) COC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (717) -14.0 > (717) 393.45 > (717) 2.81 > (717) 103.8 > (717) 0.706 > (717) 0 > (717) 13 > (717) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934333a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0210 123.9550 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 123.0320 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 123.4360 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 122.3050 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 122.0100 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.7340 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.4760 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 120.4540 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.6690 8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2430 121.7710 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 121.6690 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 122.9690 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8350 123.5970 5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8060 122.5630 5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0840 122.7020 6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1420 124.1890 6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6980 124.5460 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 123.8020 7.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 123.0560 7.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 120.2300 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.0310 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 120.0430 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2620 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.3340 13.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 119.8000 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 119.7880 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.6600 15.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.8630 13.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.6480 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.9290 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 121.2470 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.7340 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 2 0 28 22 1 0 17 13 1 0 M END > (718) 52_2H42_II260802140919497934333a > (718) Nc1nc2cc(-c3c(Cc4cc(C5CCCC5)on4)ccc4c3OCC(=O)N4)ccn2n1 > (718) -14.0 > (718) 430.47 > (718) 3.55 > (718) 120.6 > (718) 0.508 > (718) 0 > (718) 15 > (718) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497934670a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.2750 121.9750 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 121.6840 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 122.9630 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.4440 8.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 120.3490 9.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 120.0340 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9930 119.9450 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.1450 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.4310 11.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.5310 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.7920 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.7640 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6190 120.0620 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 121.3480 10.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 121.8480 9.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0680 123.1020 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 124.0190 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 123.4730 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 122.3620 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 122.0480 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.6710 12.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.2360 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 120.1660 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 120.1300 15.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 120.0720 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 121.3180 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7650 122.0560 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9870 121.6330 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0400 120.4810 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8630 119.7940 5.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 120.1840 5.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (719) 52_2H42_II260802140919497934670a > (719) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccn1 > (719) -14.0 > (719) 414.47 > (719) 3.22 > (719) 107.4 > (719) 0.531 > (719) 0 > (719) 12 > (719) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497936128c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9500 123.8660 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 122.9860 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 123.4260 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 122.3310 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 122.0820 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7940 120.8230 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.6180 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 120.7470 9.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 121.1070 7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 122.5310 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 122.8110 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 122.5550 6.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5770 121.9150 5.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5350 121.0380 4.3400 N 0 0 1 0 0 0 0 0 0 0 0 0 34.7920 121.7990 3.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5660 122.1350 5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7050 121.8020 6.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5170 120.2700 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8900 119.8090 5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.5460 9.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 120.2210 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 120.1010 11.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.2990 11.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.1370 12.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.1640 14.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.7010 14.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.3560 15.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 119.7540 13.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8720 119.7180 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.9580 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 121.2520 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.6930 10.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 17 16 1 6 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 17 12 1 0 28 22 1 0 19 14 1 0 M CHG 1 14 1 M END > (720) 52_2H42_II260802140919497936128c > (720) Nc1nc2cc(-c3c(CCCC4C[NH+]5CCC4CC5)ccc4c3OCC(=O)N4)ccn2n1 > (720) -14.0 > (720) 433.54 > (720) 1.56 > (720) 99.0 > (720) 0.567 > (720) 1 > (720) 12 > (720) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941621a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0950 124.9020 6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8080 124.1620 5.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2990 123.4160 6.9610 N 0 0 2 0 0 0 0 0 0 0 0 0 33.4370 121.9110 6.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 121.3040 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 121.5580 7.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4840 120.2630 7.9670 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7110 118.9720 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.2040 9.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.0190 9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 119.9740 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.1120 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.3030 11.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.3550 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.5790 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.4710 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 119.7230 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 121.0320 10.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 121.4830 10.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 122.7880 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9170 123.6840 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 123.2220 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 122.1130 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2680 121.8520 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.5050 12.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.0970 14.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1370 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.1540 15.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 120.0890 13.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2000 122.7620 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 123.8720 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 31 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 3 1 M END > (721) 52_2H42_II260802140919497941621a > (721) CC[NH+]1CCC(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (721) -14.0 > (721) 421.53 > (721) 1.73 > (721) 99.0 > (721) 0.596 > (721) 1 > (721) 15 > (721) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497942233b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1950 124.1820 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 123.2210 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.5580 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0180 122.4070 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3940 122.0550 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 120.7840 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.4730 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.3290 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.4600 8.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 119.6540 7.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 120.3740 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0390 119.4930 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3030 119.9340 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 119.8460 7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2520 119.7890 8.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 119.8490 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 121.2660 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 121.9330 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 121.8800 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.0860 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.9640 11.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0890 12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3440 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.5540 13.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.0720 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.0320 15.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.9760 16.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.9920 13.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.7430 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 120.0760 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 121.3990 10.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 121.9360 10.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 14 12 1 0 M CHG 1 10 1 M END > (722) 52_2H42_II260802140919497942233b > (722) Nc1nc2cc(-c3c(C4([NH2+]CC5CC5)CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (722) -14.0 > (722) 433.54 > (722) 2.44 > (722) 111.1 > (722) 0.572 > (722) 1 > (722) 15 > (722) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497943433b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 29.4790 119.5310 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.7020 8.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9130 120.4740 10.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 120.2210 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.0360 11.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 120.0940 12.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.3450 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.5420 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6430 120.8230 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 119.7880 11.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 120.0970 11.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.3940 10.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7060 121.8990 10.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 123.1680 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0260 124.0950 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 123.5220 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8810 122.4030 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2620 122.0770 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.4700 13.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 119.9430 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.8960 15.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.7790 16.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.9270 13.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4570 121.1690 7.6770 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9810 120.1320 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 120.9170 5.3320 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0210 122.0550 5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 123.0790 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 122.3530 6.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6710 121.6770 5.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 26 25 1 1 26 27 1 0 27 28 1 0 29 28 1 6 29 30 1 0 8 3 1 0 18 9 2 0 29 24 1 0 23 6 1 0 30 26 1 0 17 12 1 0 M END > (723) 52_2H42_II260802140919497943433b > (723) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC2CCC1C2 > (723) -14.0 > (723) 403.49 > (723) 3.85 > (723) 94.5 > (723) 0.693 > (723) 0 > (723) 14 > (723) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945115a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0440 123.8370 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 122.9120 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.3150 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9510 122.1820 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3420 121.8880 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.6010 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.3600 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.1660 9.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.2670 7.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0590 119.4020 6.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7130 120.6870 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 121.4610 7.1470 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3910 122.6250 7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 122.9900 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 122.4090 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1700 122.8010 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2670 123.7840 6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1150 124.3770 5.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 123.9830 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.8270 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.7600 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.0010 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 120.2920 11.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.5630 12.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.2110 14.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.1120 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.1110 15.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.9610 13.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.5120 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 119.7930 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 121.1170 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.6040 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 9 1 0 19 14 1 0 28 22 1 0 M CHG 1 12 1 M END > (724) 52_2H42_II260802140919497945115a > (724) Nc1nc2cc(-c3c(C4CC[NH+]4Cc4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (724) -14.0 > (724) 427.49 > (724) 1.84 > (724) 99.0 > (724) 0.462 > (724) 1 > (724) 14 > (724) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946070a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4400 120.5380 9.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 120.8870 9.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6610 119.9180 9.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 120.5930 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1220 120.1780 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0860 121.0710 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.5590 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 120.2640 9.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.4330 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 119.3310 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 119.4210 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.6130 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 121.7170 6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9910 121.6450 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6760 122.8550 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1570 122.6760 8.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 123.7900 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2560 123.4730 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0910 123.7560 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.7610 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 119.5700 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 119.8650 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 120.3530 11.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.7050 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.1690 14.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 119.8770 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7560 15.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.6910 13.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 122.4880 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4620 122.8820 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 121.9440 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1430 122.1200 10.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M CHG 1 16 1 M END > (725) 52_2H42_II260802140919497946070a > (725) Nc1nc2cc(-c3c(-c4ccccc4C[NH2+]C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (725) -14.0 > (725) 427.49 > (725) 2.2 > (725) 111.1 > (725) 0.452 > (725) 1 > (725) 12 > (725) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946437a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.3090 123.8060 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2670 122.8830 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 123.2760 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2000 122.1490 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 121.8470 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0250 120.5820 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.3300 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3560 120.0990 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.0990 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 121.3550 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 121.2350 6.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2960 122.3660 6.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4780 122.2530 5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9790 120.9950 5.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2930 119.8670 5.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7700 118.6520 5.1740 F 0 0 0 0 0 0 0 0 0 0 0 0 33.1140 119.9770 6.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 122.3270 6.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 122.6990 7.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.8640 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1930 119.8560 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.0700 12.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 120.3010 11.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0650 120.5590 12.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.2350 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9980 120.2020 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.2290 15.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 120.0720 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0980 119.5090 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 119.7960 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 121.1060 9.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 121.5990 9.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 10 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 17 11 1 0 M END > (726) 52_2H42_II260802140919497946437a > (726) Nc1nc2cc(-c3c(CC4(c5cccc(F)c5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (726) -14.0 > (726) 429.46 > (726) 3.72 > (726) 94.5 > (726) 0.516 > (726) 0 > (726) 13 > (726) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497947556b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.6360 119.1700 6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.3040 7.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6230 121.6120 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 121.5040 5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8710 122.0820 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 123.5920 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1290 124.1830 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3340 123.4270 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 122.7840 4.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 121.7740 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.2200 9.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 120.0470 9.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 119.9740 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0730 11.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.2570 11.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.3410 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.5980 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.5020 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 119.7770 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 121.0970 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 121.5700 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 122.8750 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8770 123.7880 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 123.2850 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.1640 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 121.8800 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.4260 12.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.0130 13.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.0430 14.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.0310 15.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 120.0210 12.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (727) 52_2H42_II260802140919497947556b > (727) CC([NH2+]CC1CCCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (727) -14.0 > (727) 421.53 > (727) 2.51 > (727) 111.2 > (727) 0.586 > (727) 1 > (727) 14 > (727) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947621a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 32.7180 123.7170 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 122.3210 6.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5070 121.6720 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 120.3440 5.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.1950 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 121.4180 6.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 121.6770 7.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3710 122.2500 6.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0320 120.3880 8.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6570 120.2790 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0440 120.0630 9.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 119.9890 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1310 11.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.3610 11.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.4450 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 120.7360 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4360 119.6660 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 119.9830 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7460 121.3220 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4990 121.8430 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 123.1480 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8110 124.1010 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 123.5190 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6710 122.3660 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 122.0330 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.5760 13.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.1520 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 120.1370 14.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.1170 15.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 120.0760 13.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 119.1410 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1050 119.0850 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 2 0 6 2 1 0 15 10 1 0 25 16 2 0 32 5 1 0 30 13 1 0 24 19 1 0 M END > (728) 52_2H42_II260802140919497947621a > (728) Cc1ccc2n1C(C)C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C=C2 > (728) -14.0 > (728) 426.48 > (728) 3.79 > (728) 99.5 > (728) 0.508 > (728) 0 > (728) 14 > (728) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947858b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.2860 119.3080 6.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 119.0970 6.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4240 120.2400 5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.4250 5.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 120.7720 7.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4370 122.2630 7.4240 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3260 123.1880 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6140 122.8580 6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6870 122.5540 8.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 120.2390 8.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3860 120.1990 9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.9540 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 119.8760 11.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 120.0310 12.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 120.2760 12.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.3750 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 120.6440 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0640 119.5620 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 119.8540 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 121.1790 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 121.6780 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2860 122.9780 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3380 123.9120 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5750 123.3720 10.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 122.2350 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6160 121.9250 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 120.4910 13.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.0540 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 120.0220 14.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.9860 15.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.9640 13.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 118.9150 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 5 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 2 1 0 9 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (729) 52_2H42_II260802140919497947858b > (729) CC1CCC(C2(C)CO2)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (729) -14.0 > (729) 433.51 > (729) 3.62 > (729) 107.1 > (729) 0.611 > (729) 0 > (729) 14 > (729) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949148a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.7670 124.0370 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 123.1380 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 123.5190 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6720 122.4220 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0630 122.1230 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 120.8710 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.6090 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.6970 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 121.0420 8.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4740 119.8970 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.3130 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3050 121.0460 7.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3140 120.2270 7.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 120.9050 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0620 121.1670 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 121.4190 5.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.4880 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 120.1670 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 120.0640 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.2830 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.1400 13.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.1940 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.6950 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.3500 15.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.7170 13.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5070 119.8310 11.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 120.1220 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 121.4050 11.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5170 121.8840 10.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M CHG 1 16 1 M END > (730) 52_2H42_II260802140919497949148a > (730) Nc1nc2cc(-c3c(CCCC4CCC[NH2+]4)ccc4c3OCC(=O)N4)ccn2n1 > (730) -14.0 > (730) 393.47 > (730) 1.36 > (730) 111.1 > (730) 0.606 > (730) 1 > (730) 13 > (730) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497951020a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.4190 120.6610 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 121.5070 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 120.8720 6.3370 N 0 0 1 0 0 0 0 0 0 0 0 0 28.9210 121.8700 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7360 121.8440 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.4570 7.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6550 120.3960 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.3720 9.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.0960 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 120.0000 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.1470 11.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.3860 11.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.5000 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.7060 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7400 119.6010 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.8470 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 121.1490 10.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.5960 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.8970 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8560 123.7870 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 123.3350 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 122.2320 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.9780 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.5750 12.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.1540 14.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 120.1190 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 120.0790 15.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 120.0680 13.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3310 119.3390 7.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6280 118.4430 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 119.8980 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 6 29 31 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 3 1 M END > (731) 52_2H42_II260802140919497951020a > (731) CC[NH+]1CCC(C)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C1 > (731) -14.0 > (731) 421.53 > (731) 1.51 > (731) 99.0 > (731) 0.595 > (731) 1 > (731) 16 > (731) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497952136a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.5500 121.9120 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2510 122.7010 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7820 123.0220 6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 123.0010 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7180 121.6780 6.7430 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4120 120.6840 5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 119.6240 6.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 119.3600 7.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4710 8.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7680 120.3290 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.0500 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 119.9340 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 120.0870 12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.3600 12.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 120.4890 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 120.7760 10.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5310 119.7090 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2300 120.0250 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 121.3600 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 121.8790 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 123.1800 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 124.1280 10.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 123.5490 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 122.4010 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 122.0720 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.5710 13.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.1310 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 120.0550 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.0010 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.9900 13.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 121.8400 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (732) 52_2H42_II260802140919497952136a > (732) CCCC[NH+]1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (732) -14.0 > (732) 423.5 > (732) 1.07 > (732) 108.2 > (732) 0.567 > (732) 1 > (732) 16 > (732) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953123a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.1540 119.5950 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.4690 8.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2010 121.9100 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 122.4600 6.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2350 121.3340 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7050 121.7170 5.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8870 123.2030 5.5780 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1980 123.5190 4.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3540 124.0690 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 123.3920 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8970 120.3760 9.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 120.1190 9.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 120.0060 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 120.1350 12.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.3830 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.5090 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 120.7820 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.6990 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 119.9960 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.3250 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.8270 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 123.1310 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9820 124.0680 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 123.5220 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.3800 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 122.0680 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.5740 13.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.0970 14.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 120.0710 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 120.0160 15.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.0400 13.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (733) 52_2H42_II260802140919497953123a > (733) CC(CC1CCC(O)CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (733) -14.0 > (733) 421.5 > (733) 3.35 > (733) 114.8 > (733) 0.595 > (733) 0 > (733) 13 > (733) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953359a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9160 123.8180 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 122.8830 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 123.2790 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1390 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 121.8310 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.5450 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0650 120.2960 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.1500 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.2830 8.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 121.5030 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 121.1540 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 122.3150 5.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0690 123.5740 6.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6930 123.9540 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 122.8080 8.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0240 119.7350 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 118.9390 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.8710 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 119.7540 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 119.9250 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.1970 12.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.3170 13.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5290 14.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.0220 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8810 15.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.7940 13.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6170 119.4590 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 119.7490 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 121.0780 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6430 121.5740 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 9 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 15 10 1 0 M END > (734) 52_2H42_II260802140919497953359a > (734) Nc1nc2cc(-c3c(C4(C5CCCCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (734) -14.0 > (734) 403.49 > (734) 3.92 > (734) 94.5 > (734) 0.691 > (734) 0 > (734) 13 > (734) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953639b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.4040 119.2420 7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.6160 8.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7120 121.4490 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6000 122.8370 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 123.6710 6.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3530 123.0940 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 121.7210 5.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7030 121.1970 4.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4020 120.4380 3.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9920 121.8170 3.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 120.9080 6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2510 120.4440 9.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 120.1970 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1180 120.0270 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 120.0840 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.3170 12.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.5070 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 120.7480 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9810 119.6530 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6740 119.9270 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2290 121.2430 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 121.7200 10.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 123.0220 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1780 123.9390 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.4350 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0950 122.3090 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 122.0230 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.4180 13.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 119.9660 14.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.9050 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7890 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 119.9270 13.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 3 1 0 17 12 1 0 27 18 2 0 10 8 1 0 32 15 1 0 26 21 1 0 M END > (735) 52_2H42_II260802140919497953639b > (735) CC(c1cncc(C2CC2)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (735) -14.0 > (735) 426.48 > (735) 3.73 > (735) 107.4 > (735) 0.515 > (735) 0 > (735) 12 > (735) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954629a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9560 123.6420 10.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 122.7480 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 123.2010 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8920 122.0910 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.8460 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.5760 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.3730 10.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 120.1890 9.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.2220 8.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 119.7910 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 120.9390 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 122.0280 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 121.8450 6.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 123.3920 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 123.1110 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3310 121.6860 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4270 121.1880 7.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9970 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 119.9770 11.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 120.1430 12.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.3370 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.5480 13.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.2260 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 120.2250 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 120.2420 16.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.1360 13.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.4480 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.6830 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 120.9930 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 121.4320 10.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 11 1 0 26 20 1 0 M END > (736) 52_2H42_II260802140919497954629a > (736) Nc1nc2cc(-c3c(CCC4C(=O)CCC4=O)ccc4c3OCC(=O)N4)ccn2n1 > (736) -14.0 > (736) 405.41 > (736) 1.79 > (736) 128.7 > (736) 0.633 > (736) 0 > (736) 14 > (736) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955033a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.8700 123.7510 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5670 122.3550 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 121.5720 6.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.2400 6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 119.4680 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.2680 8.5280 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0130 120.1960 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.9840 10.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.9410 11.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.1050 12.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.3190 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.3710 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 120.6100 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.5090 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.7820 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 121.1030 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 121.5810 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9650 122.8880 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0140 123.8090 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 123.3050 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 122.1760 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.8900 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.5430 13.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.1530 14.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.1560 14.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.1640 16.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 120.0800 13.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 121.7180 8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5490 122.4180 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (737) 52_2H42_II260802140919497955033a > (737) CCC1=CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (737) -14.0 > (737) 389.46 > (737) 3.91 > (737) 94.5 > (737) 0.662 > (737) 0 > (737) 15 > (737) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955353a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.5960 120.5690 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.6370 8.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3500 119.7360 8.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0840 119.5760 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 120.1350 6.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6790 119.7880 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5420 120.8090 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2860 121.4490 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 122.0730 5.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 121.6460 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 120.4000 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 120.1000 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 119.8510 11.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9070 12.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2090 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1430 120.4570 11.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.7730 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.7470 11.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 120.0910 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.4130 11.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 121.9480 10.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.2110 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2080 124.1500 10.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.5420 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 122.4170 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 122.0690 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2470 13.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.2190 14.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7190 15.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.4490 16.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.6350 13.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (738) 52_2H42_II260802140919497955353a > (738) CC([NH2+]CC1CCCOC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (738) -14.0 > (738) 423.5 > (738) 1.36 > (738) 120.4 > (738) 0.57 > (738) 1 > (738) 15 > (738) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:Q775;A:A779;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957606a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.7340 120.1190 4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 121.4300 5.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3340 122.1400 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 123.4750 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 123.3310 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 122.6200 6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 121.2510 6.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0730 120.1950 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.6070 8.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 120.4560 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.2720 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 120.1280 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 120.1570 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3350 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.4960 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.6860 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 119.5500 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 119.7760 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 121.0840 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.5150 10.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 122.8330 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9170 123.7200 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 123.2960 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 122.1900 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 121.9540 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.4110 13.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 119.9780 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9780 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.8860 15.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 120.0250 13.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (739) 52_2H42_II260802140919497957606a > (739) CC1CCCCC1COc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (739) -14.0 > (739) 407.47 > (739) 3.51 > (739) 103.8 > (739) 0.686 > (739) 0 > (739) 14 > (739) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958430b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0810 121.7000 5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4580 120.9480 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0930 121.4790 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7810 119.4490 6.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 121.1890 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9550 7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8500 120.2810 8.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2300 120.1670 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.8150 10.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 119.6890 11.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 119.8900 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.1890 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.3060 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9000 120.5010 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 119.3990 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 119.6580 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 120.9690 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 121.4650 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1320 122.7740 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 123.7070 10.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 123.1720 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 122.0320 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4630 121.7470 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.3030 13.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.4970 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9700 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.8090 15.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.7400 13.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7300 119.2290 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8590 119.7960 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 121.2480 7.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2320 121.5980 7.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 31 1 M END > (740) 52_2H42_II260802140919497958430b > (740) CC(C)(C)CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH2+]C1 > (740) -14.0 > (740) 435.55 > (740) 2.34 > (740) 111.1 > (740) 0.582 > (740) 1 > (740) 14 > (740) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960109a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9890 123.7000 9.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 122.8230 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1460 123.2560 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.1720 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 121.9220 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5060 120.6490 11.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.4420 11.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.4840 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.7100 9.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 119.5010 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6120 119.7250 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 121.1120 7.2850 N 0 0 1 0 0 0 0 0 0 0 0 0 33.7010 121.1940 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9740 122.2840 6.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4940 123.6390 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 123.5040 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 122.0940 6.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9180 121.9690 5.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 120.3040 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 120.0730 11.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 120.0280 12.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.2140 12.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6710 120.1590 13.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.1000 15.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7450 119.7570 15.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 119.5170 16.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.7780 14.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5500 119.5400 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 119.7860 11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 121.0880 10.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6610 121.5310 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 18 14 1 0 M CHG 1 12 1 M END > (741) 52_2H42_II260802140919497960109a > (741) Nc1nc2cc(-c3c(CCC[NH+]4CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (741) -14.0 > (741) 419.51 > (741) 1.31 > (741) 99.0 > (741) 0.579 > (741) 1 > (741) 17 > (741) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960321b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1660 123.9160 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0850 122.9570 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 123.3190 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 122.1630 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 121.8190 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.5200 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.2190 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 120.0150 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.0620 8.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 121.2780 7.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5880 122.6520 7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 122.2090 8.1900 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1740 122.7920 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4840 122.3430 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5880 122.8440 6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4080 123.8150 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1280 124.2820 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 123.7750 6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.7150 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.6320 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 119.8530 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.1500 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.3320 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.5300 14.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 120.0160 14.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8980 15.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.7490 13.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.4590 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.7860 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.1260 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 121.6540 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 10 1 0 18 13 1 0 27 21 1 0 M END > (742) 52_2H42_II260802140919497960321b > (742) Nc1nc2cc(-c3c(CC4CC4c4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (742) -14.0 > (742) 411.47 > (742) 3.66 > (742) 94.5 > (742) 0.534 > (742) 0 > (742) 12 > (742) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961884a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.4150 121.7710 6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 121.3990 7.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3300 120.1570 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8990 120.1350 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 119.8980 9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 119.8780 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.0730 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 120.2880 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.3280 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.5220 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.3960 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.6240 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 120.9250 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 121.3560 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.6690 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8080 123.5520 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 123.1210 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 122.0220 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 121.7840 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.5130 13.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.1770 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.1670 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 120.1870 15.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 120.0650 13.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 122.6040 8.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 122.9930 7.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 122.1540 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 121.1850 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.3150 5.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (743) 52_2H42_II260802140919497961884a > (743) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=CCC1=O > (743) -14.0 > (743) 389.42 > (743) 2.39 > (743) 111.6 > (743) 0.665 > (743) 0 > (743) 14 > (743) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964319a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.0330 121.7520 5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 121.9560 6.6690 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4590 120.6220 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.1830 8.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.1540 9.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.9040 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 119.8770 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.0870 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.3250 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.3600 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.6040 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7010 119.5110 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 119.7880 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 121.1080 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 121.5930 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 122.8970 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9810 123.8160 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 123.3020 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 122.1710 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 121.8790 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.5940 13.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.1840 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.1870 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.2200 15.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 120.0810 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 122.7640 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0360 123.4530 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3570 122.7070 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 122.3050 6.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3390 121.8740 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 2 1 M END > (744) 52_2H42_II260802140919497964319a > (744) C[NH+](CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (744) -14.0 > (744) 407.5 > (744) 1.31 > (744) 99.0 > (744) 0.592 > (744) 1 > (744) 14 > (744) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965969a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.6910 121.3330 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 121.8290 5.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0510 123.1470 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 123.5490 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5360 122.7340 7.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4310 121.4400 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.5280 8.2760 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1420 120.3520 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 120.1510 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0480 119.9960 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 120.0390 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.2550 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.4330 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8440 120.7160 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8440 119.6460 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.9650 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 121.3030 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 121.8230 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1740 123.1270 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2540 124.0810 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 123.5010 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0880 122.3480 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 122.0130 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.3620 13.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 119.8820 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.8600 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.7570 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 119.8940 13.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 119.2020 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8230 118.9830 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 118.9680 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.9620 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 6 29 30 1 0 30 31 1 0 6 32 2 0 32 2 1 0 13 8 1 0 23 14 2 0 31 29 1 0 28 11 1 0 22 17 1 0 M END > (745) 52_2H42_II260802140919497965969a > (745) Cc1ccnc(C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC2)c1 > (745) -14.0 > (745) 426.48 > (745) 3.55 > (745) 107.4 > (745) 0.517 > (745) 0 > (745) 15 > (745) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967182c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8800 123.2390 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0870 122.1830 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 120.8450 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9940 122.6130 5.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 121.9640 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.5490 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.2770 7.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2010 120.2280 9.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.0690 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1120 120.0360 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 120.1590 12.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 120.3160 11.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.3560 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8840 120.5460 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 119.4170 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 119.6530 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 120.9650 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 121.4130 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 122.7300 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0670 123.6270 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 123.1740 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 122.0600 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 121.8140 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.4950 12.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.1630 14.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.2060 14.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 120.2300 15.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 120.1520 13.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 118.9100 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1000 119.2290 6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 120.5180 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 121.2620 7.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 7 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 1 M END > (746) 52_2H42_II260802140919497967182c > (746) CC(C)(C)CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC[NH2+]1 > (746) -14.0 > (746) 435.55 > (746) 2.69 > (746) 111.1 > (746) 0.583 > (746) 1 > (746) 15 > (746) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497967628a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.1110 119.5310 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.5860 8.5760 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8980 122.0230 8.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 122.1250 6.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 122.6760 6.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 122.1070 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0450 122.9900 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5140 124.0590 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2300 123.8700 6.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1480 120.3630 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 120.1070 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0220 119.9260 11.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 119.9910 12.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.2440 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.4350 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 120.7010 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 119.6200 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5440 119.9180 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 121.2500 10.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.7530 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 123.0600 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 124.0000 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.4500 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 122.3060 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.9930 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.3750 13.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 119.8440 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.8010 15.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.6880 16.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.8300 13.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (747) 52_2H42_II260802140919497967628a > (747) CC(CCn1cccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (747) -14.0 > (747) 403.45 > (747) 2.7 > (747) 112.4 > (747) 0.53 > (747) 0 > (747) 15 > (747) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967993a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9540 119.7930 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7830 121.2420 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 121.5960 7.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 122.7360 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 123.8850 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 120.4310 7.5090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5460 120.4080 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5020 119.3010 6.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5060 119.4180 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2170 119.3880 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.5050 8.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8730 120.3740 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 120.0190 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 119.8670 11.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.0370 12.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.3570 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.5260 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6310 120.8390 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5970 119.8290 11.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 120.1610 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 121.4580 10.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.9760 10.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 123.2240 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1040 124.1480 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.5620 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.4510 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 122.1110 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.5750 13.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.0870 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.9710 15.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8850 16.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.9020 13.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 6 3 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 3 1 M END > (748) 52_2H42_II260802140919497967993a > (748) CC[NH+](CC)C1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (748) -14.0 > (748) 435.55 > (748) 2.26 > (748) 99.0 > (748) 0.571 > (748) 1 > (748) 17 > (748) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497968567b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0220 123.7420 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 122.8450 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 123.2730 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.1650 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 121.9000 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.6280 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.4060 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.4280 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.6580 8.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0810 119.3530 7.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6420 119.3060 7.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4720 120.3020 6.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4400 121.5750 7.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5350 123.0090 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 123.5430 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 122.3410 6.0670 S 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 121.1040 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.1810 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 119.9380 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 119.9310 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.1600 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.0890 13.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.2240 14.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 119.7240 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.4460 15.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7130 119.6610 13.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8060 119.5260 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.7830 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 121.0910 10.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.5440 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 2 0 26 20 1 0 M CHG 1 12 1 M END > (749) 52_2H42_II260802140919497968567b > (749) Nc1nc2cc(-c3c(C(CC[NH3+])c4ccsc4)ccc4c3OCC(=O)N4)ccn2n1 > (749) -14.0 > (749) 421.51 > (749) 2.13 > (749) 122.2 > (749) 0.456 > (749) 1 > (749) 14 > (749) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969030a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8290 123.6060 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 122.7190 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.1740 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 122.0650 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1350 121.8310 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.5750 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.4030 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.4150 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.6140 8.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6100 121.9490 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 121.1600 6.4290 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7650 121.6650 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 122.3050 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0850 121.5130 6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2540 122.1060 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3740 123.4920 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 124.2900 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 123.7020 6.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1350 119.9920 7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.1930 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 119.9970 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 120.0080 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.2090 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7540 120.1770 13.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.2320 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 119.8320 14.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2760 119.6110 16.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.7880 13.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.4400 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.6620 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 120.9640 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6710 121.4010 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 11 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 13 1 0 M CHG 1 11 1 M END > (750) 52_2H42_II260802140919497969030a > (750) Nc1nc2cc(-c3c(C4C[NH+](Cc5ccccc5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (750) -14.0 > (750) 427.49 > (750) 1.49 > (750) 99.0 > (750) 0.458 > (750) 1 > (750) 14 > (750) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969030b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0890 123.8250 10.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 122.8970 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.2960 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 122.1600 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.8620 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.5760 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.3280 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.1950 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.3050 8.5140 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5210 121.6420 7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.8440 6.5060 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7100 121.4300 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9890 122.0390 6.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0380 123.3940 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2190 123.9550 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3690 123.1790 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3430 121.8410 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1640 121.2750 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 119.7380 7.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.9090 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 119.7860 11.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 119.9380 12.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.2080 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.3150 13.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.4410 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9710 15.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.8120 16.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.7890 13.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7400 119.4820 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7670 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 121.0950 10.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 121.5870 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 11 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 13 1 0 M CHG 1 11 1 M END > (751) 52_2H42_II260802140919497969030b > (751) Nc1nc2cc(-c3c(C4C[NH+](Cc5ccccc5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (751) -14.0 > (751) 427.49 > (751) 1.49 > (751) 99.0 > (751) 0.458 > (751) 1 > (751) 16 > (751) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969079b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5360 119.0170 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8340 119.0820 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.3880 8.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4320 120.2920 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 120.0700 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2310 119.9710 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.0760 12.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.2850 11.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.4050 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0620 120.6240 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1750 119.5430 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 119.7990 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 121.0830 9.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1160 121.5420 9.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2400 122.8250 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2560 123.7210 10.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 123.2330 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 122.1330 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5640 121.8610 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.4280 12.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.0500 14.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.0160 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.9600 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.9870 13.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 121.3520 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 122.7820 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 123.7440 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8950 123.2670 6.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5600 122.1830 6.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 122.3450 5.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 121.0090 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 119.6980 6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 31 25 2 0 24 7 1 0 18 13 1 0 M END > (752) 52_2H42_II260802140919497969079b > (752) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1c(C)nn(C)c1C > (752) -14.0 > (752) 431.5 > (752) 3.2 > (752) 112.4 > (752) 0.513 > (752) 0 > (752) 14 > (752) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497970154a RDKit 3D 31 37 0 0 0 0 0 0 0 0999 V2000 24.1900 124.2090 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 123.2330 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 123.5410 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 122.3800 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 122.0050 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.7530 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.4140 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9720 120.2010 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.2470 8.5240 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3470 119.4270 7.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8810 119.9480 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 121.0440 6.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5960 120.4040 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0350 119.7700 8.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 121.6070 7.7860 N 0 0 2 0 0 0 0 0 0 0 0 0 31.7550 122.3550 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 122.8890 6.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6300 123.8200 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.8650 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8590 119.7750 11.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.9970 12.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.3080 12.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.5780 13.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.1610 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 120.0540 15.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 120.0240 16.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.9250 13.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 119.7390 11.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3630 120.0830 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 121.3980 10.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 121.9610 10.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 6 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 18 16 1 0 27 21 1 0 15 9 1 0 M CHG 1 15 1 M END > (753) 52_2H42_II260802140919497970154a > (753) Nc1nc2cc(-c3c(C45CCC(CC4)[NH+]5C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (753) -14.0 > (753) 417.49 > (753) 1.51 > (753) 99.0 > (753) 0.6 > (753) 1 > (753) 17 > (753) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497976522a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.6640 122.4150 5.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 121.8250 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 121.0950 5.5450 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8560 119.7290 6.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 119.6930 7.4320 N 0 0 1 0 0 0 0 0 0 0 0 0 32.2440 119.7760 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 121.0840 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 121.9160 6.2260 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7970 122.1540 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.8130 8.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0110 120.5520 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 120.3250 10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 120.0660 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.0210 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.2230 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.4800 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6720 120.6450 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 119.4940 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 119.6980 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 120.9970 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.4100 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 122.7270 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7860 123.5950 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 123.2060 10.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 122.1110 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.8980 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.1190 13.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.1990 14.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 119.7470 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.4620 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.7370 13.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 3 2 1 1 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 10 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (754) 52_2H42_II260802140919497976522a > (754) C#CC1C[NH+]2CCC1CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (754) -14.0 > (754) 415.48 > (754) 0.91 > (754) 99.0 > (754) 0.541 > (754) 1 > (754) 14 > (754) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497976868b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8590 123.5250 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.6700 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 123.1490 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 122.0720 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.8650 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.6110 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.4460 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1150 120.4300 9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.5590 7.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3180 121.1280 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 121.6080 6.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 121.6040 6.8420 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3740 121.0550 5.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5530 121.9590 5.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 123.3930 6.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4020 124.0690 6.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3140 122.9450 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4890 121.6670 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.2600 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 120.1310 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.1520 12.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.3050 11.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.3860 12.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 119.8950 14.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.9730 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.9170 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.0450 13.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 119.4700 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 119.6750 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 120.9640 10.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 121.3640 10.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 12 9 1 0 18 14 1 0 27 21 1 0 M CHG 1 13 1 M END > (755) 52_2H42_II260802140919497976868b > (755) Nc1nc2cc(-c3c(C4CCC4[NH2+]C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (755) -14.0 > (755) 419.51 > (755) 2.06 > (755) 111.1 > (755) 0.599 > (755) 1 > (755) 13 > (755) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497977213a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.0330 123.7140 6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7440 123.4560 7.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6750 122.5230 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6990 122.7080 6.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4660 123.5180 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6280 122.7850 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4170 121.3710 7.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.6680 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.4800 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 120.2980 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 120.1120 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 120.1170 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.3070 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.4900 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.6870 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.5580 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3590 119.7930 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 121.1050 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6240 121.5450 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 122.8620 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7980 123.7560 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 123.3150 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 122.2040 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.9590 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7380 120.2670 13.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.4310 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 119.9830 14.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.7640 15.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.9060 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 120.6230 6.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 119.4000 6.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2320 121.3730 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 2 0 30 32 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (756) 52_2H42_II260802140919497977213a > (756) COCC1CCN(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (756) -14.0 > (756) 436.47 > (756) 1.69 > (756) 124.1 > (756) 0.624 > (756) 0 > (756) 14 > (756) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497978134a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 29.1310 118.0350 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2680 119.3270 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 119.6640 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.9400 8.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 121.9390 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 121.8970 6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 122.8930 5.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1150 120.6390 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 120.4700 10.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 120.2050 11.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 120.1200 12.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.2970 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.5600 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.7460 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 119.6160 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 119.8420 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 121.1440 10.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 121.5730 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 122.8880 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9760 123.7700 10.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.3460 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2450 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 122.0100 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.1700 13.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.2510 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.8180 14.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.5360 16.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.8320 13.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (757) 52_2H42_II260802140919497978134a > (757) CC=CC(C=CC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (757) -14.0 > (757) 375.43 > (757) 3.55 > (757) 94.5 > (757) 0.68 > (757) 0 > (757) 15 > (757) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497983577b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.1490 121.6520 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 120.5180 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 119.4050 7.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 120.9180 7.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2980 120.0820 7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.8760 8.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0940 120.6400 9.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 120.4020 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 120.1650 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 120.1350 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.3510 12.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.6170 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.8310 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.7590 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4990 120.0260 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 121.3190 10.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 121.7850 10.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 123.0640 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0030 123.9610 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 123.4750 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 122.3720 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 122.0930 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.3690 13.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 119.8050 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7860 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.6120 15.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.9090 13.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 122.3690 7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6040 122.9070 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 121.7550 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7470 120.5090 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 6 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (758) 52_2H42_II260802140919497983577b > (758) CC(=O)OCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (758) -14.0 > (758) 421.46 > (758) 2.68 > (758) 120.8 > (758) 0.621 > (758) 0 > (758) 12 > (758) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497984765a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 33.6850 123.0420 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3620 121.5550 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 121.0900 6.6920 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4870 122.2160 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 121.5820 6.2200 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6820 121.5110 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.2540 8.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9450 120.2270 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 119.8520 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 119.7850 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.0410 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.3490 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.4350 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.6440 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.5170 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.7510 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 121.0600 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6680 121.4990 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.8140 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8420 123.7060 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 123.2650 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 122.1570 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.9130 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.6100 13.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.2550 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.1340 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.1090 15.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.9850 13.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 119.9580 7.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3900 120.1270 5.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 3 1 0 30 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (759) 52_2H42_II260802140919497984765a > (759) CCC1CC2CC(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C1C2 > (759) -14.0 > (759) 403.49 > (759) 3.85 > (759) 94.5 > (759) 0.693 > (759) 0 > (759) 15 > (759) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985192a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.8480 121.1250 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 122.3370 6.6800 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7570 122.0880 8.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.6540 8.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1870 120.4290 9.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.1450 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 119.9200 11.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.9760 12.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.2490 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.4720 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8700 120.7140 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9230 119.6190 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6200 119.8940 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 121.2130 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 121.7000 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 123.0090 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1810 123.9370 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.4110 10.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 122.2760 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 121.9860 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.2540 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.3560 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.8330 14.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.5760 15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.7250 13.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 122.5560 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5870 123.2590 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8710 123.0710 6.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 122.2650 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3840 121.9400 5.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 3 1 M END > (760) 52_2H42_II260802140919497985192a > (760) CC([NH2+]Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccco1 > (760) -14.0 > (760) 405.44 > (760) 1.73 > (760) 124.3 > (760) 0.464 > (760) 1 > (760) 12 > (760) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988377b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8580 123.9030 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 122.9600 10.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 123.3460 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 122.2020 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 121.8820 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5280 120.5910 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.3120 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.2600 9.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.4570 8.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.6780 6.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 122.1720 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 122.7710 7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 122.9230 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 122.4960 5.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3690 122.3210 5.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0870 123.5140 5.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4400 124.3490 6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4970 123.5890 7.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1370 120.0040 9.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 119.8060 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.8710 11.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.1270 11.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7830 120.1590 12.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2420 14.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 119.7670 14.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5500 15.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 119.6550 13.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5420 119.5160 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 119.8210 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8330 121.1520 10.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5800 121.6590 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (761) 52_2H42_II260802140919497988377b > (761) Nc1nc2cc(-c3c(OCCC=C4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (761) -14.0 > (761) 421.46 > (761) 2.82 > (761) 113.0 > (761) 0.481 > (761) 0 > (761) 14 > (761) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497989694b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.0080 117.5760 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2170 118.9400 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 119.7990 6.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 119.1630 7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.5370 8.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1700 120.3460 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.0280 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 119.8630 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 119.9910 12.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.2770 11.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.4520 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8590 120.7140 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 119.6480 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5930 119.9490 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.2710 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 121.7770 10.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 123.0680 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 124.0040 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 123.4520 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.3150 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 121.9970 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.4490 12.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 119.9600 14.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.8740 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.7740 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.8450 13.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4610 121.6010 7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.9720 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 122.4530 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (762) 52_2H42_II260802140919497989694b > (762) CC(=O)CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (762) -14.0 > (762) 393.45 > (762) 3.03 > (762) 111.6 > (762) 0.689 > (762) 0 > (762) 14 > (762) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497990025a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.4900 121.9000 6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5970 122.3660 5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 121.5870 5.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 120.8520 6.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6360 119.5530 6.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 119.1650 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.1980 8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0180 120.1480 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.9380 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 119.8990 11.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.0730 12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.2940 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.3390 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.6100 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.5390 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.8450 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.1740 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.6850 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0270 122.9860 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1000 123.9310 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 123.3640 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 122.2190 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3370 121.8970 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.5380 13.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1640 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1490 14.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1580 16.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0540 13.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 121.2930 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 122.7230 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 123.5400 6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 122.9510 8.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 2 0 29 30 1 0 30 31 1 0 31 32 1 0 29 4 1 0 32 30 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (763) 52_2H42_II260802140919497990025a > (763) CCCn1ncc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C1CC1 > (763) -14.0 > (763) 429.48 > (763) 3.46 > (763) 112.4 > (763) 0.502 > (763) 0 > (763) 17 > (763) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497993941a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 32.8970 123.3960 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 121.9460 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 121.0820 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2680 121.5680 7.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.5050 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.2980 10.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.0410 10.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 119.8320 11.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.8770 12.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.1280 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.3370 11.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.5870 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.4980 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.7890 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 121.1190 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.6150 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 122.9220 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1190 123.8530 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 123.3140 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 122.1780 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 121.8750 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 120.1470 13.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.1350 14.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.7100 15.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 119.4800 16.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.6450 13.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1390 121.3610 5.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4770 122.0680 5.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1890 122.4880 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 121.7370 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1740 121.9520 7.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (764) 52_2H42_II260802140919497993941a > (764) CC1(C[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCC1 > (764) -14.0 > (764) 421.53 > (764) 2.34 > (764) 111.2 > (764) 0.586 > (764) 1 > (764) 11 > (764) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994297b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8540 123.6290 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.7370 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 123.1890 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 122.0790 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.8340 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.5670 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.3680 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.2990 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.4490 8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 120.1180 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 121.3470 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 122.4550 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 123.1460 7.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6000 122.6560 6.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3880 123.5910 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5780 124.1560 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3760 123.1040 6.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5920 122.3270 5.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3990 121.6740 5.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 120.0920 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 119.9520 11.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.0250 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.2320 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.2570 13.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.4490 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.9960 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.8220 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.8600 13.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.4370 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.6710 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.9800 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.4200 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (765) 52_2H42_II260802140919497994297b > (765) Nc1nc2cc(-c3c(CCCC(=O)N4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (765) -14.0 > (765) 436.47 > (765) 1.49 > (765) 124.1 > (765) 0.621 > (765) 0 > (765) 13 > (765) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497994581a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1970 123.8780 9.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0540 122.9390 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.3060 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.1800 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2490 121.8660 11.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.5800 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3580 11.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 120.2610 10.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.2550 8.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3400 120.9000 7.6490 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9940 120.5180 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 120.9040 5.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 122.3360 5.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1280 122.3600 5.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8800 123.5940 5.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9690 123.6910 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8450 122.9640 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 122.9720 6.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3740 122.3990 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.0910 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 120.0300 11.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1210 12.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.2800 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.4340 13.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.0440 14.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1040 15.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.1150 16.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 120.0840 13.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.4960 11.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.7930 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.1260 10.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 121.6410 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 1 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 13 1 0 M CHG 2 10 1 14 1 M END > (766) 52_2H42_II260802140919497994581a > (766) Nc1nc2cc(-c3c(C[NH+]4CCC5[NH2+]CCCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (766) -14.0 > (766) 435.53 > (766) -0.56 > (766) 115.6 > (766) 0.44 > (766) 2 > (766) 15 > (766) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497995275a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 34.4020 123.3100 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2200 123.5180 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 123.8430 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4290 122.6330 7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 121.7620 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.8340 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.5960 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.4240 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.1810 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.0210 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1110 12.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.3560 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.5140 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3940 120.7570 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4240 119.6660 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 119.9380 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 121.2530 10.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4180 121.7270 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 123.0310 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6570 123.9470 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9060 123.4410 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 122.3190 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 122.0330 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7280 120.3940 13.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.5750 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 120.0810 14.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8890 15.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.9270 13.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (767) 52_2H42_II260802140919497995275a > (767) CCCC=C(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (767) -14.0 > (767) 377.45 > (767) 3.6 > (767) 94.5 > (767) 0.663 > (767) 0 > (767) 14 > (767) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497995516a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7330 120.4900 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5250 121.8560 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3990 122.5260 7.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 122.2370 6.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 121.4910 5.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0440 121.2120 6.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7090 119.7600 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 119.4600 7.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.6770 8.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7630 120.4760 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 120.2450 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7530 120.0250 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.0330 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.2500 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9800 120.4670 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 120.6690 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 119.5560 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 119.7960 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 121.0960 10.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 121.5360 10.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 122.8430 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6970 123.7320 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 123.2830 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6540 122.1810 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 121.9310 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 120.2020 13.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.3330 14.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8610 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6160 15.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.7900 13.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 121.6820 7.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (768) 52_2H42_II260802140919497995516a > (768) CC(=O)OCC1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (768) -14.0 > (768) 421.41 > (768) 1.87 > (768) 130.1 > (768) 0.482 > (768) 0 > (768) 13 > (768) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497995789a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0930 123.9040 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 122.9730 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 123.3630 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 122.2220 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 121.9160 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 120.6360 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.3750 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 120.2290 9.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.3550 8.1610 N 0 0 2 0 0 0 0 0 0 0 0 0 30.5650 119.0100 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 119.2150 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6340 119.9910 5.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7280 119.0800 5.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 121.1360 6.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5540 122.3410 5.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 123.5350 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 123.9400 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 122.7700 8.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 121.5510 7.3410 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4310 119.9270 9.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 119.7900 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9500 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7840 120.2400 11.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.3480 13.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.4830 14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.9800 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8020 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.7870 13.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 119.5520 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 119.8450 10.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.1700 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 121.6700 10.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 12 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 19 18 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 19 14 1 0 M CHG 1 9 1 M END > (769) 52_2H42_II260802140919497995789a > (769) Nc1nc2cc(-c3c([NH+]4CCC(O)C5CCCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (769) -14.0 > (769) 435.51 > (769) 1.15 > (769) 119.2 > (769) 0.48 > (769) 1 > (769) 15 > (769) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996837c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.2660 123.1730 7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2300 123.9570 6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 123.2560 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 122.1800 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 121.1890 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 121.1790 6.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.2610 6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 119.3530 6.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1810 119.3830 8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.2680 8.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.2030 9.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.8630 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.7690 11.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 120.0140 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.3450 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.4380 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 120.7620 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4950 119.7320 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 120.0780 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 121.4100 10.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.9580 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 123.2390 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0290 124.2040 10.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.5770 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.4200 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 122.0560 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.5320 13.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.7520 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.1860 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 120.0500 15.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.8930 13.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (770) 52_2H42_II260802140919497996837c > (770) CCCCc1ccncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (770) -14.0 > (770) 414.47 > (770) 3.71 > (770) 107.4 > (770) 0.515 > (770) 0 > (770) 16 > (770) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996876a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.1880 122.2780 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 121.5190 7.8390 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8590 121.4880 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4360 121.2710 7.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 119.8290 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5850 119.8520 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 121.2910 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 122.0610 6.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.1450 8.4140 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0930 119.2380 7.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.1280 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 119.8730 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 119.8380 11.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.0310 12.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.2510 12.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.2970 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 120.4780 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.3380 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 119.5630 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 120.8690 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 121.2990 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 122.6170 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8050 123.4980 9.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 123.0750 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 121.9710 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 121.7410 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.4670 13.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.2010 14.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.1390 14.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.1520 15.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 120.0130 13.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 2 4 1 9 1 M END > (771) 52_2H42_II260802140919497996876a > (771) CC(C[NH+]1CCCC1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (771) -14.0 > (771) 423.52 > (771) -0.48 > (771) 103.4 > (771) 0.444 > (771) 2 > (771) 14 > (771) A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497997051c RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 27.9440 121.4380 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2790 121.4240 6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 121.3560 5.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4660 121.7200 5.8850 N 0 0 2 0 0 0 0 0 0 0 0 0 32.4120 120.6090 6.2820 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4860 121.4120 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 122.4930 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 122.4700 7.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2490 121.5940 7.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7740 120.1800 8.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2470 120.0960 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.5800 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 119.5050 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 119.9210 12.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 120.4110 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.4990 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0130 120.9860 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 122.4070 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3780 122.7890 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 121.8350 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0870 122.0170 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 120.7820 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4200 120.4350 9.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6100 119.8070 9.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 120.4770 10.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0440 120.0660 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.8660 13.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.4610 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 120.1650 14.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 120.1390 15.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.8570 13.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 119.5840 7.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 1 6 7 1 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 9 2 1 6 16 11 1 0 26 17 2 0 8 4 1 0 31 14 1 0 32 5 1 0 25 20 1 0 M CHG 1 4 1 M END > (772) 52_2H42_II260802140919497997051c > (772) C=C1C[NH+]2C3CCC2C1C(c1ccc2c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N2)C3 > (772) -14.0 > (772) 429.5 > (772) 1.4 > (772) 99.0 > (772) 0.535 > (772) 1 > (772) 13 > (772) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497997141a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.5260 122.2980 6.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 122.5030 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 122.8260 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 121.7830 7.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4490 121.6780 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.7790 5.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.4090 6.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2770 119.5020 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.3720 8.3800 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0810 120.2980 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.0720 9.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9700 119.9930 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 120.1260 12.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.3370 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.4300 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.6420 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 119.5230 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 119.7750 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 121.0890 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.5480 10.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 122.8610 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9930 123.7630 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 123.2940 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.1730 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 121.9120 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.5000 13.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.2230 14.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.1400 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.1020 15.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 120.0610 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (773) 52_2H42_II260802140919497997141a > (773) C#CCC1CCCC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (773) -14.0 > (773) 403.47 > (773) 1.4 > (773) 99.0 > (773) 0.574 > (773) 1 > (773) 14 > (773) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497998552a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9850 124.1210 9.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 123.1630 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 123.5180 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 122.3630 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 122.0230 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 120.7240 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.4430 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.3170 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.4150 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 121.7620 7.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3130 122.6660 8.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 122.7440 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7360 122.4410 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1210 120.9820 7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 120.5980 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0680 121.4090 4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 121.8320 5.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0470 119.5120 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 119.2650 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 120.1090 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 120.0060 11.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.1090 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.3250 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.4950 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.0940 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7060 120.0600 14.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 120.0150 15.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 120.0240 13.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4920 119.6620 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 119.9890 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 121.3290 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 121.8620 10.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 9 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 12 1 0 M CHG 1 10 1 M END > (774) 52_2H42_II260802140919497998552a > (774) Nc1nc2cc(-c3c(C4([NH2+]CC5CCCCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (774) -14.0 > (774) 433.54 > (774) 2.44 > (774) 111.1 > (774) 0.572 > (774) 1 > (774) 13 > (774) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315109292a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5260 122.3880 16.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 121.7060 15.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2350 15.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7130 120.1410 14.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2240 120.1470 13.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2890 120.3680 12.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6840 120.3540 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.5180 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8580 120.6840 8.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 120.8510 7.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 120.8000 8.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 120.6240 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 120.5580 11.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 121.0300 10.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5160 120.5540 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3810 121.0180 8.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 120.1500 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 119.8810 11.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 119.5560 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7060 120.2160 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 120.9160 8.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1840 121.8130 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5160 123.0060 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 123.9310 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3300 123.6750 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0520 122.4880 6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2330 122.2940 5.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3890 121.5460 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5680 119.8800 12.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5690 13.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.6210 15.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.2650 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 27 -1 M END > (775) 52_2H42_II2608021428031315109292a > (775) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3cccc([O-])c3)c2NC1=O > (775) -14.0 > (775) 428.49 > (775) 1.4 > (775) 95.8 > (775) 0.617 > (775) 0 > (775) 14 > (775) A:HOH86;A:H613;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021428031315116989a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4580 122.3770 15.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.9470 16.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.1980 14.8280 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8560 120.9100 13.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.5780 12.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.9120 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.6640 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6440 120.9020 8.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0850 120.9370 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0710 121.1000 6.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 121.1710 7.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.1090 8.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 121.2580 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 120.9070 9.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6170 121.5490 7.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6650 121.1650 6.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6430 120.1230 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 119.7150 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6890 119.0330 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 119.6200 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1070 120.1950 9.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7660 120.9310 8.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9730 122.0800 7.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 123.2230 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4130 124.0370 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2920 123.3020 7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6030 122.0970 7.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 119.9880 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.7290 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 119.9300 14.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 119.7990 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (776) 52_2H42_II2608021428031315116989a > (776) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCn3cccn3)c2NC1=O > (776) -14.0 > (776) 417.49 > (776) 1.18 > (776) 90.6 > (776) 0.624 > (776) 1 > (776) 12 > (776) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131513854a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4620 122.2870 15.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 120.7970 15.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.1500 14.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8810 120.9260 13.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.6020 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.8920 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.6450 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.9320 8.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 121.6260 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1910 121.7070 6.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.0590 7.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 120.5940 8.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3620 119.8920 9.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 120.1480 8.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 119.9930 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8920 120.9990 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 120.1060 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8300 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8240 119.2320 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5330 119.7410 9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0810 120.1890 8.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7610 120.7520 7.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5400 121.8130 7.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2440 122.3720 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2150 121.9160 5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4000 120.8260 5.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6050 120.2410 6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 119.0700 5.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 120.0770 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.8510 13.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.0000 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 119.9320 15.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (777) 52_2H42_II260802142803131513854a > (777) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ncccc3N)c2NC1=O > (777) -14.0 > (777) 429.5 > (777) 1.31 > (777) 111.7 > (777) 0.544 > (777) 1 > (777) 12 > (777) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131513890b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7400 121.5620 16.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.7230 16.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.0800 15.0250 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8230 120.6550 13.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4350 12.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5600 120.5740 11.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.4130 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1990 120.5450 9.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4180 120.2150 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 120.5180 7.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4840 121.0350 7.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9340 121.1030 9.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1070 121.6810 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 122.5250 9.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2820 121.8500 8.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2300 121.5720 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4360 120.1410 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 120.0130 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7670 119.7610 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 118.9930 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6390 119.8660 8.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8960 120.4200 8.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2760 121.1580 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2430 121.0960 6.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1990 121.7130 5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 121.4410 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 120.6340 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 120.0150 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2120 120.2970 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 120.1620 12.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 120.1000 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.1980 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 120.2750 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 21 2 0 16 11 1 0 29 24 1 0 M CHG 1 14 1 M END > (778) 52_2H42_II260802142803131513890b > (778) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3[nH]cc4ccccc34)c2NC1=O > (778) -14.0 > (778) 442.54 > (778) 3.0 > (778) 88.5 > (778) 0.444 > (778) 1 > (778) 15 > (778) A:HOH86;A:Y612;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131527343a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1350 121.9310 16.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 121.7120 15.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.2560 14.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5300 120.1430 13.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.2580 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 120.4950 11.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.5770 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5330 120.8070 8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 121.2050 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0180 121.2700 6.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 120.8920 7.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 120.6030 8.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 120.1210 9.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7540 120.4100 8.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6520 120.0550 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6380 120.8720 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6500 120.4320 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.1900 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8780 120.0080 11.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2380 118.7820 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4770 117.5680 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9930 117.5030 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2310 116.3710 13.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7350 116.3230 14.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9840 115.3110 12.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4730 115.3690 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2170 116.4910 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7010 116.5390 9.2930 F 0 0 0 0 0 0 0 0 0 0 0 0 31.6820 120.0990 12.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.8130 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7050 119.7750 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2970 119.4370 15.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (779) 52_2H42_II260802142803131527343a > (779) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3cc(C)ccc3F)c2NC1=O > (779) -14.0 > (779) 435.52 > (779) 2.97 > (779) 72.8 > (779) 0.647 > (779) 1 > (779) 16 > (779) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131530242a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0280 122.0130 16.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.6460 16.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 120.0600 15.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5490 120.6080 13.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.4310 12.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3590 120.5790 11.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.4950 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0790 120.6540 9.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4480 120.9290 7.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 121.0440 7.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 120.8680 7.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 120.6280 9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6710 120.4670 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3310 120.1650 9.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 121.0610 8.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 120.8810 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2770 120.2370 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.0620 11.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6060 119.7630 11.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9950 120.2620 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3920 119.7940 9.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4290 118.2710 9.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8740 117.6210 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2180 116.2860 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 115.6430 11.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9240 116.3340 12.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 115.5530 14.2180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.5660 117.6560 12.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0050 118.3090 11.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5520 120.1910 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 120.1390 13.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 120.1910 15.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 120.2530 16.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 29 23 1 0 M CHG 1 14 1 M END > (780) 52_2H42_II260802142803131530242a > (780) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCCc4ccc(Cl)cc43)c2NC1=O > (780) -14.0 > (780) 463.99 > (780) 3.86 > (780) 72.8 > (780) 0.619 > (780) 1 > (780) 18 > (780) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131534478a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8130 122.6090 15.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7220 121.1020 16.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.2880 14.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9240 120.9470 13.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.5360 12.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.8540 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.5220 10.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.9510 8.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 121.6630 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 121.8150 6.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9590 121.2000 7.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0080 120.6390 8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8640 119.8840 8.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 119.4620 7.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6070 120.5770 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 121.0630 6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 119.8390 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.5950 11.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0150 119.0190 11.5410 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7800 119.1920 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8790 120.2100 9.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2800 117.9460 9.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 116.9650 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1390 115.6130 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8740 115.1000 9.6820 F 0 0 0 0 0 0 0 0 0 0 0 0 34.6230 114.7930 11.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 115.3470 12.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5810 116.7230 12.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0980 117.5270 11.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.9280 12.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.7080 13.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 119.9530 15.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.8140 16.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 29 23 1 0 M CHG 1 14 1 M END > (781) 52_2H42_II260802142803131534478a > (781) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3C(=O)Nc4c(F)cccc43)c2NC1=O > (781) -14.0 > (781) 448.48 > (781) 1.96 > (781) 101.9 > (781) 0.57 > (781) 1 > (781) 15 > (781) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131538100a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.3890 122.4400 15.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 121.0040 16.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.2470 14.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9800 120.8870 13.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.4940 12.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 120.7210 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7960 120.4190 10.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.6940 8.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 121.2700 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 121.3880 6.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.8850 7.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 120.4750 8.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.9330 9.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 120.2990 8.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 120.0630 7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5030 120.9220 6.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 119.8680 10.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.6400 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1200 119.0350 11.4000 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8540 119.4060 10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1400 117.5640 11.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5230 116.7560 12.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9550 115.4340 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7980 115.5070 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5630 114.4990 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9110 116.7970 10.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.9720 12.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.8580 13.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.1110 15.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 120.1310 16.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 18 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 3 1 0 27 5 1 0 12 8 2 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (782) 52_2H42_II260802142803131538100a > (782) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)c3ccc(C)o3)c2NC1=O > (782) -14.0 > (782) 407.49 > (782) 2.79 > (782) 85.9 > (782) 0.696 > (782) 1 > (782) 17 > (782) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131580695a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4660 122.5930 15.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 121.2540 16.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.3840 14.8630 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9420 121.0350 13.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.5810 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7860 120.8940 11.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.5220 10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5660 120.8630 8.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 121.3730 7.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 121.5320 6.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 121.1330 7.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 120.6900 8.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 120.1720 9.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9250 119.8010 8.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5530 120.8620 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 121.0790 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5060 119.8300 10.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.5360 11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5130 118.8580 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5270 119.3040 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6410 120.3900 9.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5550 118.4010 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2280 117.3680 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9650 116.2330 11.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3710 115.3440 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2320 113.9300 12.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.0990 115.5760 12.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3770 116.7160 12.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9490 117.6290 11.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 119.9080 12.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.6550 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9670 14.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.8360 15.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 29 23 1 0 M CHG 1 14 1 M END > (783) 52_2H42_II260802142803131580695a > (783) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3c(N)[nH]c4cc(Cl)ccc34)c2NC1=O > (783) -14.0 > (783) 463.95 > (783) 3.12 > (783) 114.6 > (783) 0.373 > (783) 1 > (783) 17 > (783) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131587183a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6850 122.3120 16.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 120.8310 16.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.1250 15.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6860 120.6070 13.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.3850 12.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3760 120.4630 11.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.2910 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9500 120.3750 9.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1810 119.9870 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 120.1970 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 120.7490 7.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6470 120.8560 9.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 121.4140 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3270 121.4360 9.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1640 121.9650 8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.0800 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2240 120.0930 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 120.0430 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6070 119.9000 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8680 119.5560 9.4840 N 0 0 2 0 0 0 0 0 0 0 0 0 34.8810 118.5030 9.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4470 119.3350 8.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7870 120.5370 8.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9310 121.6080 8.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 121.2840 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 122.1890 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 123.4560 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6320 123.8200 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3920 122.9110 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6230 120.1740 12.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.1580 13.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.2470 14.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 120.3330 15.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 6 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 23 20 1 0 29 24 1 0 16 11 1 0 M CHG 2 14 1 20 1 M END > (784) 52_2H42_II260802142803131587183a > (784) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C[NH+]3CCC3c3ccccc3)c2NC1=O > (784) -14.0 > (784) 445.57 > (784) 1.27 > (784) 77.2 > (784) 0.554 > (784) 2 > (784) 14 > (784) A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131591797a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8740 122.2090 15.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6360 120.7100 15.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 120.0800 14.4920 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8160 120.7850 13.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.5110 12.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.7790 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.5840 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.9350 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 121.6340 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3950 121.7560 6.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3370 121.1140 6.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 120.5830 8.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5130 119.7970 8.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 120.1480 8.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 120.1200 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 121.1250 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8080 120.1000 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 119.8900 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 119.4470 10.8760 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7870 119.9380 11.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6100 119.9230 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9330 120.3420 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0570 120.9230 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 120.1230 6.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1690 120.6830 4.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8480 122.0360 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6980 122.8570 5.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1450 124.1570 5.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8010 122.2890 7.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 120.0840 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 119.9220 13.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 120.0550 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 120.0640 15.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 21 22 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (785) 52_2H42_II260802142803131591797a > (785) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(O)C#Cc3cccc(N)c3)c2NC1=O > (785) -14.0 > (785) 444.52 > (785) 1.4 > (785) 119.0 > (785) 0.36 > (785) 1 > (785) 12 > (785) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233100040b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9150 122.1310 15.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 120.8300 15.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.1210 14.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8610 120.8610 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.5520 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.8670 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.6400 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.9240 8.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 121.6740 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 121.7800 6.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 121.0530 7.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.4520 8.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.5610 8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 120.0500 8.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 120.1430 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 121.1100 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.0980 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.8400 8.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2950 120.4830 8.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7670 121.0600 7.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6900 120.8560 6.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3600 120.0540 5.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0050 119.5150 4.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1290 118.8570 3.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1830 119.0250 4.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6530 119.7780 5.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0260 120.3470 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1320 120.2930 7.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.7860 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 120.0120 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.7500 13.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.9210 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.8270 15.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (786) 52_2H42_II2608021433218233100040b > (786) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC3Cn4cccc4C3=O)cc2NC1=O > (786) -14.0 > (786) 446.53 > (786) 1.98 > (786) 94.8 > (786) 0.627 > (786) 1 > (786) 13 > (786) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233101964a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 35.6260 119.1960 5.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 119.2230 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3250 119.2470 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6050 119.2670 8.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.1850 8.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5860 121.5980 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 122.2010 8.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0290 123.4460 7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 124.1130 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6730 123.5430 6.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4980 122.2960 7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5600 120.1570 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.1490 11.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 120.1650 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.1920 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5400 120.2200 11.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1520 120.1940 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2710 120.1780 8.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4110 119.5910 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 119.8140 6.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5590 120.5860 7.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 120.8790 8.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3830 121.7630 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 121.7550 9.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6090 122.0030 8.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 120.9230 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 120.2630 13.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 119.8360 14.8210 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6740 120.3810 16.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1050 121.7790 15.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.2080 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 120.3950 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.2150 13.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 11 6 1 0 17 12 1 0 22 18 2 0 33 14 1 0 26 21 1 0 M CHG 1 24 1 M END > (787) 52_2H42_II2608021433218233101964a > (787) CC#CCC(c1ccccc1)c1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (787) -14.0 > (787) 441.56 > (787) 3.28 > (787) 72.8 > (787) 0.597 > (787) 1 > (787) 15 > (787) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233102718a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.8940 122.0140 16.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 121.0570 15.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.2250 14.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8340 120.8380 13.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.4680 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.7380 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.4370 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.7850 8.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 121.6200 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2490 121.6690 6.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 120.9190 7.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.3080 8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5880 119.4020 8.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 119.8250 8.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 120.7370 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 120.7720 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.8560 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.4650 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7550 120.3200 8.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0330 119.7580 8.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1210 120.5210 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9390 121.8410 7.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0920 122.4390 6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 38.2480 121.6430 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6630 122.4580 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4020 123.5750 6.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6140 121.6700 7.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.6060 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.9110 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6900 13.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.9260 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8140 15.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (788) 52_2H42_II2608021433218233102718a > (788) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(OC)c([O-])c3)cc2NC1=O > (788) -14.0 > (788) 434.5 > (788) 1.41 > (788) 105.1 > (788) 0.632 > (788) 0 > (788) 12 > (788) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233115781a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.0010 123.4640 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3060 122.1220 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0470 121.3890 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8270 122.0630 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6660 121.3820 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 120.0050 8.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.3270 8.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7530 119.7880 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.4600 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 119.8290 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.5470 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 120.9120 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.5440 10.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 121.0290 8.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 121.8590 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3700 122.0080 6.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 121.2280 7.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 120.6100 8.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6410 119.6690 9.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 119.8100 8.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 119.9030 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1500 121.1280 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.9990 13.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.2580 14.7920 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2110 121.0790 16.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 121.8250 15.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.8180 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.6530 15.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.5220 13.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9240 119.3440 8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1050 117.6820 8.6570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.0870 120.0280 7.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 1 25 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 30 32 2 0 32 3 1 0 13 8 1 0 18 14 2 0 29 10 1 0 22 17 1 0 M CHG 1 20 1 M END > (789) 52_2H42_II2608021433218233115781a > (789) CCc1ccc(Cc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c(Cl)c1 > (789) -14.0 > (789) 451.98 > (789) 3.54 > (789) 72.8 > (789) 0.623 > (789) 1 > (789) 15 > (789) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233118116a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.6510 122.2060 15.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.9100 15.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.1200 14.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9010 120.8380 13.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.4410 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.7680 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.4540 9.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.8310 8.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 121.6710 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2660 121.8030 6.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2690 121.0410 7.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5530 120.4100 8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 119.5230 8.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 119.7960 8.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 119.9100 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 121.0420 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 119.8090 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 119.4470 8.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8220 120.2040 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8240 121.5840 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0040 122.2400 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2120 121.5400 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3520 122.0640 6.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2590 123.4530 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2160 120.1770 7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0400 119.5180 8.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.4920 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7750 119.8070 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.5340 13.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 119.7820 14.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6510 15.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (790) 52_2H42_II2608021433218233118116a > (790) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(NC)cc3)cc2NC1=O > (790) -14.0 > (790) 418.52 > (790) 2.37 > (790) 84.8 > (790) 0.594 > (790) 1 > (790) 12 > (790) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233128481a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2680 122.4430 15.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 121.0880 15.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.2310 14.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8600 120.8020 13.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.5330 12.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 120.8260 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.6090 9.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.8860 8.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 121.6730 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5480 121.6810 6.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 121.0010 7.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7710 120.4990 8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.7280 9.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 119.9870 8.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 119.9100 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2560 120.9550 6.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.1490 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 119.9280 8.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2680 120.6820 8.7540 N 0 0 1 0 0 0 0 0 0 0 0 0 35.4780 119.8640 8.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3690 120.8570 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6800 120.7120 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3000 121.7980 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6080 123.0040 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2930 123.1260 6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6130 124.2610 6.6130 F 0 0 0 0 0 0 0 0 0 0 0 0 35.6870 122.0600 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2970 121.9780 7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8430 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 120.0380 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.7760 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 119.9450 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.7920 15.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 21 1 0 M CHG 2 14 1 19 1 M END > (791) 52_2H42_II2608021433218233128481a > (791) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C[NH+]3Cc4cccc(F)c4C3)cc2NC1=O > (791) -14.0 > (791) 449.53 > (791) 0.97 > (791) 77.2 > (791) 0.556 > (791) 2 > (791) 12 > (791) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233129717a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7090 122.3400 15.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5330 120.8290 15.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.1560 14.7180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6690 120.7830 13.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.5530 12.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 120.7570 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.5930 9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6520 120.8600 8.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 121.1150 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0900 121.2770 6.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0040 121.1160 7.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 120.9670 8.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 120.8460 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 120.0480 9.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5990 120.6910 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 120.8990 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 120.2450 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.9840 8.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6470 121.0420 8.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3020 122.2580 7.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4750 122.8080 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7290 124.0330 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0550 124.3060 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0410 123.3660 6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8380 122.1670 7.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5470 121.9550 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0080 120.8370 8.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7510 119.6550 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.0470 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7380 120.2020 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.0550 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 120.1630 14.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 120.1670 15.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 26 21 1 0 M CHG 1 14 1 M END > (792) 52_2H42_II2608021433218233129717a > (792) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3nc4cccnc4n3C)cc2NC1=O > (792) -14.0 > (792) 444.52 > (792) 1.61 > (792) 103.5 > (792) 0.498 > (792) 1 > (792) 15 > (792) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823313605a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 34.4100 126.1590 4.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4250 125.1740 5.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4490 124.0020 6.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2540 123.3670 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2740 122.2290 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4910 121.7260 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 120.5580 8.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4860 120.0930 9.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.6150 9.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 120.5010 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 120.3970 11.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6150 120.2440 13.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2330 120.2070 13.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4190 120.3060 12.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 120.4580 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0820 120.5720 9.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 120.0040 8.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0910 120.3380 7.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3370 121.0710 8.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8810 121.2570 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1830 122.0230 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 122.8670 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 122.1220 9.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 121.6540 8.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5990 120.0280 14.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.2230 15.5790 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1910 121.6670 16.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8250 122.2280 15.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.9190 15.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.6300 16.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 120.0720 14.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6870 122.3550 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6660 123.4930 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 6 27 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 33 2 0 33 3 1 0 15 10 1 0 20 16 2 0 31 12 1 0 24 19 1 0 M CHG 1 22 1 M END > (793) 52_2H42_II260802143321823313605a > (793) C#Cc1ccc(C=CCc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)cc1 > (793) -14.0 > (793) 439.54 > (793) 2.97 > (793) 72.8 > (793) 0.601 > (793) 1 > (793) 14 > (793) A:HOH86;A:Y612;A:I665;A:L725;A:L765;A:I768;A:Q775;A:A779;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233138870a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.2060 122.3890 16.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.9340 15.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.1900 14.7380 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8620 120.9300 13.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.5520 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.8570 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.5640 10.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 120.9400 8.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 121.7040 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1870 121.7870 6.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 121.0590 7.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 120.5280 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4760 119.6780 9.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 119.8390 8.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 119.8030 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 120.9460 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7220 119.9560 9.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.5880 8.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5920 120.4890 8.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8680 120.2530 8.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9670 121.0480 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7800 122.0790 7.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5300 122.3110 7.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4360 121.5220 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6000 123.4370 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9080 124.1220 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8040 123.0290 7.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 119.6660 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 119.9620 12.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.7200 13.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 119.9510 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.8790 15.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (794) 52_2H42_II2608021433218233138870a > (794) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4c(c3)CCC4)cc2NC1=O > (794) -14.0 > (794) 429.54 > (794) 2.82 > (794) 72.8 > (794) 0.67 > (794) 1 > (794) 15 > (794) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823325215b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.1400 122.7210 14.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 121.9820 15.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.4650 15.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3920 120.2250 14.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.1910 13.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1030 120.3090 11.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 120.2400 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.3820 9.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 119.8100 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 120.1190 7.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8530 120.8590 8.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4900 121.1360 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.0560 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4160 122.0910 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 122.2960 8.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4750 121.1850 8.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 120.0670 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6070 119.9330 9.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.9710 8.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7450 122.2100 8.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 123.2080 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 122.9830 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4000 121.7840 7.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 120.7680 8.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5470 119.5730 8.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8610 119.4450 8.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9510 119.5400 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7390 118.3880 8.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 119.9190 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 119.9920 12.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 119.8170 13.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7220 119.9100 15.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.6260 16.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (795) 52_2H42_II260802143321823325215b > (795) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3ccccc3C(C)(C)O)cc2NC1=O > (795) -14.0 > (795) 449.53 > (795) 2.76 > (795) 102.2 > (795) 0.556 > (795) 1 > (795) 11 > (795) A:HOH86;A:L725;A:L765;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823331405a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8600 119.1490 8.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 119.9900 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.5910 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 119.9580 9.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.7480 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 119.9990 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.4640 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7280 120.6990 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.4440 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 120.7780 8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 121.6040 7.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 121.8270 6.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8850 121.0560 7.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 120.5040 8.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1500 119.7700 9.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 120.2310 8.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5920 120.1500 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 121.0530 6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.7840 13.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.1390 14.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7620 120.8860 15.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 122.0270 16.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 120.0230 14.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 120.0040 15.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8290 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1270 121.3670 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 122.1730 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4120 123.3550 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7280 123.7810 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0050 124.7480 5.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7180 123.0280 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4350 121.8510 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 1 21 22 1 0 20 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 9 4 1 0 14 10 2 0 32 26 1 0 25 6 1 0 18 13 1 0 M CHG 2 16 1 30 -1 M END > (796) 52_2H42_II260802143321823331405a > (796) C=C(Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2)c1ccc([O-])cc1 > (796) -14.0 > (796) 430.51 > (796) 2.07 > (796) 95.8 > (796) 0.648 > (796) 0 > (796) 11 > (796) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823 $$$$ 52_2H42_II260802143321823348093a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2830 122.4920 15.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 121.0370 16.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.2490 14.8640 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8500 120.9340 13.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.5260 12.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.7880 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.4590 10.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.7690 8.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 121.5750 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7040 121.6760 6.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.9150 7.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.3260 8.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8710 119.4490 9.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 119.7810 8.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 119.8300 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4420 120.9010 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.8580 10.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 119.5040 9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 120.3900 8.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 120.5770 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8190 121.2770 7.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4730 121.3110 6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9150 120.6270 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 119.9290 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0550 119.8990 6.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2700 119.3530 4.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5790 119.3980 3.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3880 120.5830 3.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.6230 11.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.9520 12.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.7620 13.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7140 120.0290 15.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.0000 16.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (797) 52_2H42_II260802143321823348093a > (797) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(COc3ccc4c(c3)CCC4)cc2NC1=O > (797) -14.0 > (797) 445.54 > (797) 2.8 > (797) 82.0 > (797) 0.633 > (797) 1 > (797) 15 > (797) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823355468b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.9740 121.8900 16.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.8750 16.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.1830 15.2130 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7180 120.8300 14.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.5490 12.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3250 120.7780 11.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 120.5780 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8080 120.9010 9.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0130 121.2120 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8590 121.3690 7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 121.1300 8.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 120.8410 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 120.5020 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1470 120.9230 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 120.5510 9.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5240 121.2400 8.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.1300 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6110 119.8820 8.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0280 120.3330 8.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0950 119.4700 8.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4280 119.8130 8.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7350 121.0210 8.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6930 121.8700 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3550 121.5420 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 122.6180 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4290 123.7870 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7990 123.1710 6.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.9340 11.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4980 120.1350 12.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.9700 13.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.1040 15.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 120.0750 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (798) 52_2H42_II260802143321823355468b > (798) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc4c3CCC4)cc2NC1=O > (798) -14.0 > (798) 429.54 > (798) 2.82 > (798) 72.8 > (798) 0.67 > (798) 1 > (798) 16 > (798) A:HOH86;A:Y612;A:H613;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823362112a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0900 122.4830 15.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 121.8990 15.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.3840 15.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5680 120.1120 14.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.1050 13.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2000 120.2010 11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6430 120.1650 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.3200 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 119.6140 8.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3740 120.0090 7.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 120.8590 8.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5970 121.2400 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1910 122.3380 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7200 122.4240 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0140 122.4020 9.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3870 121.1900 8.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 120.0350 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 119.9190 8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 121.0570 8.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9300 120.9090 8.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7820 121.8880 7.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2710 123.0280 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 124.0520 6.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3600 124.8880 5.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4380 123.6970 6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 123.1420 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 122.2000 7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 122.4180 7.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9120 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 119.9560 12.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.8030 13.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.8770 15.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.6160 16.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 22 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (799) 52_2H42_II260802143321823362112a > (799) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(N(C)C)cc3[O-])cc2NC1=O > (799) -14.0 > (799) 447.54 > (799) 1.47 > (799) 99.1 > (799) 0.617 > (799) 0 > (799) 12 > (799) A:HOH86;A:N661;A:I665;A:L725;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823366513a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0310 122.3430 15.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 121.1210 15.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.2900 14.7840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9440 120.9130 13.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.5290 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.7810 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.4650 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.8800 8.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 121.8230 7.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 122.1100 6.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 121.3290 7.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8420 120.6010 8.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.7520 8.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 119.5420 7.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 120.7430 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5530 121.2880 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 119.8880 10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.3950 8.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4070 119.5890 8.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7210 120.6170 7.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4240 121.9630 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2500 122.9290 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7390 124.0700 7.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6180 122.5070 5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0440 121.2020 5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0570 120.2570 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3230 118.9770 6.2800 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.6630 11.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9800 12.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7810 13.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 120.0330 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9580 16.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 2 14 1 23 -1 M END > (800) 52_2H42_II260802143321823366513a > (800) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc([O-])ccc3F)cc2NC1=O > (800) -14.0 > (800) 436.49 > (800) 1.73 > (800) 95.8 > (800) 0.637 > (800) 0 > (800) 14 > (800) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823374545a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6180 122.5380 15.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 121.0750 15.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.2820 14.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9160 120.9520 13.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.5350 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8220 120.7680 11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.4310 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6450 120.7180 8.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0150 121.3910 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 121.5070 6.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9820 120.8960 7.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 120.3830 8.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3300 119.6770 9.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 120.0720 9.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7080 120.0080 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6420 120.9540 6.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 119.8600 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.4800 8.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6770 120.2290 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8850 119.7650 8.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0970 120.4080 8.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0720 121.5230 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8950 122.0240 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6870 121.3880 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2130 123.2180 6.5160 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2910 124.4110 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6370 123.4790 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1870 122.2180 7.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.6400 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 119.9750 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 119.8060 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 120.0810 14.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 120.0730 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 1 25 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (801) 52_2H42_II260802143321823374545a > (801) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4c(c3)C(C)CO4)cc2NC1=O > (801) -14.0 > (801) 445.54 > (801) 2.82 > (801) 82.0 > (801) 0.647 > (801) 1 > (801) 14 > (801) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823374545b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3830 122.4860 15.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 121.0670 15.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.3580 14.4820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8130 120.9900 13.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.6630 12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6610 120.8380 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.5890 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 120.8110 8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7250 121.3760 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 121.4660 6.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 120.9440 7.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0630 120.5150 8.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1090 119.9150 9.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7130 120.3330 9.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3810 120.1640 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2950 121.0120 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 120.1670 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 119.8890 8.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 120.9080 7.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 122.2050 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8750 123.1770 7.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2050 122.8220 7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6140 121.5450 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 120.5740 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1020 121.4940 7.6120 C 0 0 1 0 0 0 0 0 0 0 0 0 37.7190 120.2700 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3680 122.7890 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2460 123.6840 7.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 120.0030 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 120.2490 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 120.1390 13.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 120.3270 14.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 120.3780 15.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (802) 52_2H42_II260802143321823374545b > (802) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4c(c3)C(C)CO4)cc2NC1=O > (802) -14.0 > (802) 445.54 > (802) 2.82 > (802) 82.0 > (802) 0.647 > (802) 1 > (802) 12 > (802) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823380733a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.0490 122.2710 15.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.9910 16.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.1860 15.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8880 120.8260 13.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.4700 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.7670 11.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.4870 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.8600 9.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 121.6700 8.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 121.7750 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 121.0230 7.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9060 120.4330 8.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.5360 9.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 119.7820 8.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 119.8320 7.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5160 120.9690 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 119.8840 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8260 119.5610 9.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2380 119.0380 9.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0040 120.4230 8.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2240 120.6970 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3490 119.6380 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5720 119.8990 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6720 121.2160 4.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5350 122.2310 5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6530 123.6630 5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3040 121.9880 6.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.6260 11.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.9080 12.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.6700 14.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.8880 15.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.7650 16.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (803) 52_2H42_II260802143321823380733a > (803) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3cccc(C)n3)cc2NC1=O > (803) -14.0 > (803) 430.53 > (803) 2.71 > (803) 85.7 > (803) 0.667 > (803) 1 > (803) 14 > (803) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823394879a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8010 122.4120 15.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7280 120.8980 15.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.1510 14.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8350 120.8730 13.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.5100 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.8130 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.5310 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 120.8330 8.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 121.7110 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 121.8990 6.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 121.1430 7.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4760 120.3830 8.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.4680 9.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 120.1550 9.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 120.5300 7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 121.4130 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 119.9380 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.5960 8.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 119.0620 7.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8980 119.9640 8.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 121.1050 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 122.3530 7.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8080 123.4120 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6680 123.2350 5.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9640 124.5910 4.8310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.2680 121.9910 5.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1980 121.7650 4.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9920 120.9320 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.6550 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 119.9400 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.7070 13.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7960 119.9270 14.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8540 15.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (804) 52_2H42_II260802143321823394879a > (804) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)Cc3ccc(Cl)c(C)c3)cc2NC1=O > (804) -14.0 > (804) 465.96 > (804) 3.12 > (804) 89.8 > (804) 0.566 > (804) 1 > (804) 12 > (804) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300104b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8810 124.8630 5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9640 123.5840 5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7510 123.3940 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7600 123.2280 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5580 123.0440 8.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 122.0270 7.5950 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4630 122.2390 6.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 121.0170 5.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 119.7880 5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5210 119.7860 6.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.5620 8.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2820 120.3470 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.9170 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0820 119.7230 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.9450 12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.3690 11.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.5810 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0450 121.0430 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 122.4210 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3410 122.7650 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 121.8110 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 121.9240 10.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6930 120.6920 9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4420 120.2890 9.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6930 119.7810 9.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 120.4970 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 120.1420 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 120.6530 12.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.1630 14.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9070 14.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7790 15.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.7670 13.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (805) 52_2H42_II260807195421470300104b > (805) CCC#CC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (805) -14.0 > (805) 431.52 > (805) 1.83 > (805) 99.0 > (805) 0.55 > (805) 1 > (805) 13 > (805) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300411c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.8100 122.5700 5.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4240 122.8320 6.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 123.3350 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 121.5790 7.4650 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2300 120.2430 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2520 121.5980 7.5970 N 0 0 1 0 0 0 0 0 0 0 0 0 30.5680 121.8760 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2110 121.2030 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 119.7080 6.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 119.3650 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.6120 8.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0420 120.3830 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 120.0450 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.8440 11.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 119.9550 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.2610 12.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.4720 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 120.7620 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.7110 11.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 120.0330 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 121.3600 10.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 121.8920 10.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 123.1800 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1650 124.1300 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.5340 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 122.3810 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 122.0380 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.4210 13.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 119.8920 14.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.7910 14.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6710 15.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 119.7780 13.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (806) 52_2H42_II260807195421470300411c > (806) CC(C)C(C)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (806) -14.0 > (806) 435.55 > (806) 2.46 > (806) 99.0 > (806) 0.585 > (806) 1 > (806) 14 > (806) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497900821b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.7450 124.1410 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 123.2260 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 123.6070 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 122.4920 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 122.1920 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 120.9390 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.6790 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.7270 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 121.0230 8.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1940 119.8300 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 119.0030 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 119.8430 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 121.3070 5.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1010 121.4780 7.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6300 122.9120 7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 123.2900 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1660 122.9630 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3160 123.8520 8.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.4700 9.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 120.1930 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.1490 12.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.3870 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.4030 13.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 119.7900 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 119.7520 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.5500 15.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.8890 13.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4910 119.8790 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 120.1640 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7570 121.4610 10.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4950 121.9470 10.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 M END > (807) 52_2H42_II260802140919497900821b > (807) Nc1nc2cc(-c3c(C4CCCCC4CCCO)ccc4c3OCC(=O)N4)ccn2n1 > (807) -13.9 > (807) 421.5 > (807) 3.36 > (807) 114.8 > (807) 0.582 > (807) 0 > (807) 15 > (807) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902809b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.6510 123.6490 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 122.7630 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 123.2190 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 122.1170 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0020 121.8770 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 120.6140 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.4230 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.3030 9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.3550 8.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1220 120.4290 7.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 121.3870 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 121.7330 6.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 121.9740 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3910 121.0860 6.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1760 121.9180 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6780 123.1510 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 123.3630 6.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.1200 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 120.0620 11.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.1710 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.3470 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6950 120.5000 13.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2540 120.1410 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.1580 14.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.1440 16.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 120.1260 13.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5280 119.4870 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 119.7170 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7440 121.0200 10.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4690 121.4550 10.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 1 0 26 20 1 0 M END > (808) 52_2H42_II260802140919497902809b > (808) Nc1nc2cc(-c3c(COC(=O)C4CC=CC4)ccc4c3OCC(=O)N4)ccn2n1 > (808) -13.9 > (808) 405.41 > (808) 2.32 > (808) 120.8 > (808) 0.505 > (808) 0 > (808) 14 > (808) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902874b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.9860 119.0080 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 119.6400 7.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4130 120.5030 8.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.3150 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2760 120.0190 10.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 119.8070 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.8890 12.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.1810 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 120.3920 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6240 120.6790 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 119.6120 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 119.9340 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 121.2730 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.7980 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 123.1020 10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1120 124.0600 10.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 123.4670 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.3120 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 121.9760 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 120.2270 13.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 120.2490 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 119.7590 14.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.5190 16.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.6510 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.5190 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 120.1510 5.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5410 121.3320 5.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 122.2800 6.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 121.8440 7.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 123.6170 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 123.3260 5.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 121.9200 4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 29 25 2 0 24 7 1 0 32 27 1 0 18 13 1 0 M CHG 1 3 1 M END > (809) 52_2H42_II260802140919497902874b > (809) CC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cc2n(n1)CCC2 > (809) -13.9 > (809) 431.48 > (809) 1.41 > (809) 129.0 > (809) 0.419 > (809) 1 > (809) 12 > (809) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497905737a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9350 121.8500 6.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 123.1090 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9510 124.3030 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 123.3090 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 122.7790 7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 121.3540 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.9770 5.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 119.6190 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 119.1460 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.2480 7.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 120.2200 9.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 120.0220 9.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1460 119.9590 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 120.0870 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8990 120.2830 11.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.3510 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9470 120.6760 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 119.7130 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 120.0530 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 121.3140 9.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0370 121.8370 9.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2200 123.0550 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2700 123.9740 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 123.3530 10.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 122.2580 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5110 121.9030 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.4970 12.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.0880 13.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 120.0970 14.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.0880 15.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 120.0460 13.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (810) 52_2H42_II260802140919497905737a > (810) CC(C)CCc1nccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (810) -13.9 > (810) 417.47 > (810) 3.08 > (810) 112.4 > (810) 0.516 > (810) 0 > (810) 14 > (810) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906535a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0230 124.2500 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 123.2760 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 123.6130 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.4460 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 122.0850 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.7870 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0270 120.4720 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.3060 9.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.4550 7.9950 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0910 119.4290 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 118.5020 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 119.4100 5.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2270 120.2790 6.8780 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9090 121.5550 6.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 122.7600 6.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5370 123.5430 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 123.3390 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 121.8740 7.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.0080 9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.8840 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 120.0490 11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.3390 11.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.5620 12.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.1130 14.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.0230 14.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.9640 15.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9460 13.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5500 119.7420 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 120.0850 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 121.4270 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.9760 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 14 1 0 27 21 1 0 M CHG 1 13 1 M END > (811) 52_2H42_II260802140919497906535a > (811) Nc1nc2cc(-c3c(C4CCC[NH+]4C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (811) -13.9 > (811) 419.51 > (811) 1.97 > (811) 99.0 > (811) 0.603 > (811) 1 > (811) 15 > (811) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497908459a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9160 123.6280 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8940 122.7320 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 123.1710 10.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.0620 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 121.8110 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7260 120.5550 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.3470 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 120.2580 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.4150 8.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6360 120.9780 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6220 122.5010 7.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 123.0400 7.2750 N 0 0 1 0 0 0 0 0 0 0 0 0 34.0520 121.9180 7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4540 122.4800 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6830 123.8560 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 124.1340 5.6510 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8130 123.1530 4.7110 F 0 0 0 0 0 0 0 0 0 0 0 0 33.2360 124.0870 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.0450 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 119.9090 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.0000 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2180 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.2560 13.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.5070 14.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 120.0130 14.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 119.8340 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.8410 13.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8070 119.4340 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 119.6700 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 120.9750 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.4190 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 M CHG 1 12 1 M END > (812) 52_2H42_II260802140919497908459a > (812) Nc1nc2cc(-c3c(CCC[NH+]4CCCC(F)C4)ccc4c3OCC(=O)N4)ccn2n1 > (812) -13.9 > (812) 425.49 > (812) 1.26 > (812) 99.0 > (812) 0.572 > (812) 1 > (812) 14 > (812) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497908571a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 34.3480 122.3150 7.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2260 122.9640 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 122.2860 6.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 122.1170 7.9220 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1340 122.9910 9.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.6990 8.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8910 119.5650 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 120.4250 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.1510 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.9080 11.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 119.9380 12.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7560 120.1920 12.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.4220 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 120.6400 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7940 119.5290 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 119.7820 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.0980 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 121.5570 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 122.8720 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9910 123.7790 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 123.3030 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9180 122.1830 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.9150 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.1650 13.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.2690 14.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.7680 14.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.5160 15.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.6800 13.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (813) 52_2H42_II260802140919497908571a > (813) C=CCC(O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (813) -13.9 > (813) 379.42 > (813) 2.35 > (813) 114.8 > (813) 0.586 > (813) 0 > (813) 11 > (813) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100003a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.2550 119.2810 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1930 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9230 119.6960 8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 121.5750 7.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3870 122.4590 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 122.8420 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8190 122.2020 7.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9240 122.5590 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8060 123.5540 6.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5820 124.1870 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 123.8280 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.1190 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.8040 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8500 119.7340 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9700 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2900 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 120.3820 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.7310 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.7330 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 120.1080 11.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 121.4400 10.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 122.0100 10.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 123.2740 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 124.2510 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.5820 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 122.4220 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 122.0290 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.5880 13.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.1660 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 120.0500 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.0190 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.9100 13.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (814) 52_2H42_II2608021409194979100003a > (814) CC(C)(OCc1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (814) -13.9 > (814) 429.48 > (814) 3.76 > (814) 103.8 > (814) 0.501 > (814) 0 > (814) 15 > (814) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100136b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2290 123.7540 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1980 122.8440 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 123.2420 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1460 122.1290 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.8410 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 120.5860 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.3350 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3500 120.2560 9.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.4480 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 121.5300 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 120.9620 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7000 120.0290 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6260 119.4990 5.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5790 119.9210 4.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 120.8190 3.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 121.3080 4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 122.7130 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 122.9430 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.9870 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1650 119.7960 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 119.8840 12.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.1510 11.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.1900 12.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.3520 14.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.8250 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.6080 15.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.6720 13.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0680 119.5080 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 119.7780 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 121.0780 9.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 121.5530 9.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 10 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 11 1 0 M END > (815) 52_2H42_II2608021409194979100136b > (815) Nc1nc2cc(-c3c(CC4(c5cccnc5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (815) -13.9 > (815) 412.45 > (815) 2.98 > (815) 107.4 > (815) 0.534 > (815) 0 > (815) 12 > (815) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101459a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.9400 121.4120 4.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.6860 6.2750 C 0 0 1 0 0 0 0 0 0 0 0 0 33.6290 120.5960 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4060 119.5110 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7170 119.3990 6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3000 120.2890 7.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5610 121.3420 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2390 121.5350 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2930 121.2640 7.3880 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3490 122.3490 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 120.1910 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.1170 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8720 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.8000 11.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.9680 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2110 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.2910 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7580 120.5750 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7650 119.5070 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.8250 10.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.1620 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 121.6880 10.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0750 122.9890 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1480 123.9420 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.3520 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 122.2020 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.8720 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 120.4210 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.1400 14.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 120.0310 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0050 15.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.9130 13.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 9 1 M END > (816) 52_2H42_II2608021409194979101459a > (816) CC(c1ccncc1)[NH+](C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (816) -13.9 > (816) 430.49 > (816) 1.48 > (816) 111.9 > (816) 0.442 > (816) 1 > (816) 14 > (816) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101836a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3550 117.1910 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 118.6080 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1850 119.2610 7.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6670 119.4320 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.4430 8.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 121.6500 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5440 122.0650 6.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5320 122.4440 7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 122.1070 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 123.6030 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 123.8810 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.2510 9.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.9650 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.7470 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 119.8370 11.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.1430 11.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.3490 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 120.7470 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3120 119.7610 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 120.1640 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 121.5150 10.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 122.1190 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 123.3960 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9910 124.4060 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 123.6680 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 122.4820 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 122.0550 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.2060 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.3340 14.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.7670 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.5290 15.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.6010 13.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 8 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (817) 52_2H42_II2608021409194979101836a > (817) CCC(C)N(C(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (817) -13.9 > (817) 434.5 > (817) 3.24 > (817) 114.8 > (817) 0.637 > (817) 0 > (817) 16 > (817) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101978b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8210 118.9580 3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3640 120.1230 4.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2290 121.1810 4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8020 122.2330 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5100 122.2300 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 121.1860 5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 121.2000 6.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 121.6540 5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1760 121.4210 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7230 120.1520 8.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1970 120.1310 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 119.9030 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 119.8580 11.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.0290 12.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.2510 12.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.3050 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8760 120.5630 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8980 119.4740 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 119.7610 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 121.0890 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 121.5830 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1540 122.8930 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2140 123.8270 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 123.2920 10.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 122.1530 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 121.8500 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.4770 13.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.1040 14.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.0900 15.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.0950 16.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 120.0020 13.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0720 120.1290 5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (818) 52_2H42_II2608021409194979101978b > (818) Cc1cccc(N(C)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (818) -13.9 > (818) 428.5 > (818) 3.3 > (818) 97.8 > (818) 0.506 > (818) 0 > (818) 16 > (818) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102078c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.2090 121.2700 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4890 121.7510 6.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3690 121.6820 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.2750 8.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.1540 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 119.9260 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.8280 11.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 119.9750 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 120.2160 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.3010 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 120.5690 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.4850 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.7820 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 121.1140 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 121.6150 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 122.9230 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0490 123.8620 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 123.3140 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 122.1710 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.8590 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.3310 13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.5230 14.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 120.0590 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.9260 15.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.8560 13.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 121.0050 6.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 121.5070 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 120.5190 7.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 119.4140 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 119.6600 6.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M END > (819) 52_2H42_II2608021409194979102078c > (819) CC(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cncn1 > (819) -13.9 > (819) 404.43 > (819) 2.09 > (819) 125.2 > (819) 0.522 > (819) 0 > (819) 13 > (819) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102796a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.1080 123.2480 7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 121.8940 7.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 121.8710 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 122.8670 8.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 122.2390 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 121.5320 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.4670 8.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0690 119.2630 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.2920 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 120.0510 9.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0010 119.8940 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 119.9760 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.1970 12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.3420 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7950 120.5300 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.3970 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5610 119.6260 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 120.9350 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 121.3690 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 122.6860 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 123.5750 10.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 123.1450 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 122.0390 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 121.7990 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.2230 13.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.3740 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9270 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.7470 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.7990 13.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (820) 52_2H42_II2608021409194979102796a > (820) CCC(O)(CC)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (820) -13.9 > (820) 395.46 > (820) 2.96 > (820) 114.8 > (820) 0.612 > (820) 0 > (820) 15 > (820) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103636c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.0730 122.4900 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5630 122.6760 5.7870 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1850 123.0840 7.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 123.2160 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 121.9450 6.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2790 120.9120 7.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2490 120.5920 8.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 120.4590 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 120.2430 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 120.0940 11.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 120.1630 12.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.3700 12.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.5070 11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 120.7180 11.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5870 119.6490 11.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 119.8950 11.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8300 121.1590 11.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5610 121.6010 10.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 122.8690 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7790 123.7430 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 123.2780 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 122.2000 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 121.9420 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7800 120.3970 13.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.5470 15.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 120.1170 15.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.9420 16.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.9950 14.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3080 121.5460 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 121.4000 5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (821) 52_2H42_II2608021409194979103636c > (821) CC1CCC(OCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (821) -13.9 > (821) 407.47 > (821) 3.4 > (821) 103.8 > (821) 0.687 > (821) 0 > (821) 14 > (821) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103885b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.8290 119.5650 5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5710 120.4070 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3010 120.4630 4.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7920 121.8110 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5090 119.7120 6.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 120.4680 6.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0550 119.8760 6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 119.7960 7.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5340 120.6310 8.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.4010 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.2110 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.0090 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0080 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2050 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.3970 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.6130 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4940 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.7420 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.0580 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7160 121.5110 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 122.8270 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9120 123.7310 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 123.2670 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.1490 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 121.8890 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.1690 13.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.2700 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 119.8440 14.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.6220 15.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.7860 13.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (822) 52_2H42_II2608021409194979103885b > (822) CC(C)(C)OC1CC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (822) -13.9 > (822) 407.47 > (822) 3.06 > (822) 103.8 > (822) 0.689 > (822) 0 > (822) 13 > (822) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979104266a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.3890 123.6430 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4700 122.4860 6.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 121.1530 7.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6340 120.1620 7.8910 S 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 120.1670 9.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.9110 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 119.8720 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 120.0650 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 120.3040 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.3640 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 120.6130 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 119.5260 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 119.8050 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 121.1230 10.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 121.6090 10.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 122.9070 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1490 123.8300 10.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 123.3120 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 122.1830 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4300 121.8880 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.5390 13.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.1620 14.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.1310 14.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.1310 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 120.0350 13.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 120.3120 6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9080 4.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0220 120.0640 6.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8690 120.3950 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1600 119.6270 7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2270 119.5480 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7710 119.3490 5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 28 1 0 25 8 1 0 19 14 1 0 M END > (823) 52_2H42_II2608021409194979104266a > (823) CCC(Sc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)N1CCCC1 > (823) -13.9 > (823) 452.54 > (823) 2.8 > (823) 114.8 > (823) 0.572 > (823) 0 > (823) 16 > (823) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107182b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 32.8170 121.2430 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 121.6970 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3350 123.1620 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.7360 8.4020 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4350 119.4800 7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1030 119.5480 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 118.4500 6.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 120.7150 6.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2030 120.4120 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 120.1620 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 119.8840 11.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.8690 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.1210 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.3840 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.6450 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8920 119.5550 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 119.8440 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 121.1720 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 121.6640 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1470 122.9710 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2040 123.9080 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 123.3740 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0800 122.2380 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 121.9340 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.0720 13.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.1220 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.6270 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.3490 15.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.5780 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (824) 52_2H42_II2608021409194979107182b > (824) C=C(C)C(CC(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (824) -13.9 > (824) 392.4 > (824) 1.11 > (824) 134.7 > (824) 0.621 > (824) -1 > (824) 12 > (824) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107286a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9560 123.8080 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 122.8910 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 123.3130 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.1850 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2590 121.9060 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.6250 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.3910 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.3470 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.5190 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 120.3110 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 121.5250 7.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6460 121.3450 6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0760 119.9020 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5850 119.7670 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2610 120.6770 7.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9450 122.0380 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4570 122.2930 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.1020 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.9190 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 119.9830 12.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2210 12.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.2470 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.3510 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.8920 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.6900 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.7810 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 119.5180 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.7850 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.1070 10.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.5780 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (825) 52_2H42_II2608021409194979107286a > (825) Nc1nc2cc(-c3c(CCOC4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (825) -13.9 > (825) 409.45 > (825) 2.05 > (825) 113.0 > (825) 0.663 > (825) 0 > (825) 12 > (825) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107428a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2080 123.7610 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1760 122.8550 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 123.2600 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1360 122.1450 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 121.8610 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9680 120.5830 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.3410 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 120.2690 9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.4150 8.0790 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3900 119.1980 7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 119.7690 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1110 121.1040 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 121.6510 7.6930 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1050 122.7450 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 122.2480 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 121.6250 5.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8610 121.2990 4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 121.7000 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 122.4660 7.1880 S 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 120.0420 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1740 119.8960 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.9670 12.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 120.1850 11.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.3120 12.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 119.8660 14.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.8380 14.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.7600 15.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7690 119.8440 13.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0250 119.5040 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 119.7810 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 121.0890 10.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0070 121.5630 10.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (826) 52_2H42_II2608021409194979107428a > (826) Nc1nc2cc(-c3c([NH+]4CCCC4Cc4cccs4)ccc4c3OCC(=O)N4)ccn2n1 > (826) -13.9 > (826) 447.54 > (826) 2.29 > (826) 99.0 > (826) 0.446 > (826) 1 > (826) 13 > (826) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107474a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.8890 123.5350 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 122.9430 7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 123.9680 7.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 121.5610 7.8220 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3430 120.6190 7.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.8860 7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.7920 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1410 120.1320 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 119.5300 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0620 119.5840 8.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.2570 8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.2230 10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 119.8780 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7690 119.8190 11.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.0860 12.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.4110 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.4780 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5860 120.7960 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5480 119.7890 11.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 120.1230 11.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 121.4200 10.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.9560 10.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9420 123.2000 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0420 124.1350 10.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 123.5280 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 122.4000 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 122.0430 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.7330 13.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.2880 14.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.1980 15.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.2010 16.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.0470 13.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (827) 52_2H42_II2608021409194979107474a > (827) CC(C)C([NH3+])c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (827) -13.9 > (827) 429.5 > (827) 2.92 > (827) 122.2 > (827) 0.46 > (827) 1 > (827) 16 > (827) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107621c RDKit 3D 31 37 0 0 0 0 0 0 0 0999 V2000 24.2260 123.8600 10.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1820 122.9420 10.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 123.3640 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1250 122.2360 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5040 121.9570 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 120.6760 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.4440 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2840 120.2470 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.2850 8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 121.1330 7.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2780 121.0370 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 121.9360 5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2160 122.6540 5.8700 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4850 123.5280 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6070 122.6420 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0720 121.6670 6.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0720 120.1670 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2300 120.8050 7.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6370 119.9720 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1140 119.9300 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.1390 12.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 120.3890 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.6350 13.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.2440 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.2180 14.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 120.2250 16.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 120.1130 13.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 119.5710 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 119.8370 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 121.1580 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 121.6300 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 6 18 17 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 10 1 0 18 16 1 0 27 21 1 0 18 10 1 0 M END > (828) 52_2H42_II2608021409194979107621c > (828) Nc1nc2cc(-c3c(CC45CCC(CC4)C4CC45)ccc4c3OCC(=O)N4)ccn2n1 > (828) -13.9 > (828) 415.5 > (828) 3.68 > (828) 94.5 > (828) 0.681 > (828) 0 > (828) 14 > (828) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107903b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.6050 122.9640 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8830 123.3270 5.9720 C 0 0 2 0 0 0 0 0 0 0 0 0 33.3770 122.9810 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 121.5470 5.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.9400 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5610 119.8660 5.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1220 121.6520 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.7030 8.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 120.4880 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 120.3190 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 120.1250 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.1210 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.3130 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.4980 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 120.7400 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5860 119.6370 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 119.9100 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8450 121.2340 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5820 121.7090 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 123.0220 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.9400 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 123.4390 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 122.3080 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 122.0210 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 120.2860 13.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.3910 14.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 119.9610 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.7320 15.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.9040 13.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 120.8590 4.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3080 121.1490 4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5520 122.6340 4.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 1 0 30 31 1 0 31 32 1 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 32 1 M END > (829) 52_2H42_II2608021409194979107903b > (829) CC1CN(C(=O)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH2+]1 > (829) -13.9 > (829) 436.5 > (829) 0.04 > (829) 131.5 > (829) 0.529 > (829) 1 > (829) 13 > (829) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108585a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.8540 124.1710 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 123.5270 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3260 122.4270 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 121.8720 7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0010 122.4410 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5930 121.9070 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5980 120.5080 7.6510 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6420 119.4350 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.3360 8.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.1990 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.9500 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 119.8100 11.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 119.9310 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.1910 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.3220 11.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.6000 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.5690 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.8930 11.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 121.2010 10.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 121.7380 10.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0870 123.0140 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 123.9690 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.3480 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.2010 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.8540 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.2760 13.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.4200 14.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9390 15.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.7620 16.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.7670 13.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 123.5260 6.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 124.0420 5.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 1 M END > (830) 52_2H42_II2608021409194979108585a > (830) Cc1ccc(C[NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nc1 > (830) -13.9 > (830) 430.49 > (830) 1.23 > (830) 111.9 > (830) 0.439 > (830) 1 > (830) 16 > (830) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021409194979109012a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8190 123.6270 10.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.7470 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 123.2170 10.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 122.1180 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 121.9010 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 120.6540 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.4870 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.4950 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.7810 8.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 120.2340 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 119.0370 7.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 121.1220 6.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 122.5790 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 123.0550 5.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1990 123.9920 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1270 123.0910 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0620 121.7720 6.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9290 121.8010 5.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9610 120.6550 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 120.3030 10.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 120.0960 11.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 120.0790 12.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.2700 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.3160 13.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 119.8000 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.8020 15.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.6700 16.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.8960 13.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.5060 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.7070 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 121.0040 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6710 121.4300 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 12 1 0 28 22 1 0 18 14 1 0 M CHG 1 17 1 M END > (831) 52_2H42_II2608021409194979109012a > (831) Nc1nc2cc(-c3c(CC(=O)N4CC5CC[NH2+]C5C4)ccc4c3OCC(=O)N4)ccn2n1 > (831) -13.9 > (831) 434.48 > (831) -0.35 > (831) 131.5 > (831) 0.516 > (831) 1 > (831) 14 > (831) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979114161a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 29.8520 118.3770 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3010 119.1430 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 119.5390 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.2970 8.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3190 120.5930 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 119.7720 6.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 121.8920 6.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 122.0450 5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 121.9410 5.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 123.0820 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 120.1730 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 119.9170 9.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 119.7880 11.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 119.9140 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.1900 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.3330 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.6920 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5830 119.6850 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 120.0570 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.3910 10.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.9650 10.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0490 123.2340 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1660 124.2150 10.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 123.5430 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 122.3760 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.9840 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.3950 13.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 119.9250 14.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.8530 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.7810 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8030 13.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (832) 52_2H42_II2608021409194979114161a > (832) CC(C)C(C(=O)C(C)(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (832) -13.9 > (832) 421.5 > (832) 3.66 > (832) 111.6 > (832) 0.665 > (832) 0 > (832) 15 > (832) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979114182a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3380 118.4550 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3760 119.4130 7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.3950 7.9100 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0650 120.2820 9.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.8790 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 119.7670 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.0100 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.3440 11.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.4610 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 120.6950 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 119.5940 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 119.8700 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 121.1960 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.6740 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 122.9870 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0410 123.9080 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.3980 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.2670 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 121.9780 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.6230 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.1360 14.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 120.0380 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.0020 15.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 119.9240 13.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7470 119.9870 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 120.9180 6.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0060 120.4450 5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 122.3380 6.6400 N 0 0 2 0 0 0 0 0 0 0 0 0 33.6600 123.3430 6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4140 122.7980 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 121.8580 7.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5300 121.9850 6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 6 26 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 31 32 1 6 31 3 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M CHG 1 28 1 M END > (833) 52_2H42_II2608021409194979114182a > (833) CCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC(C)[NH+](C)CC1C > (833) -13.9 > (833) 435.55 > (833) 1.9 > (833) 99.0 > (833) 0.584 > (833) 1 > (833) 14 > (833) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979114183c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0580 123.7120 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 122.7860 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 123.1990 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 122.0690 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3590 121.7780 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.4950 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.2490 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0890 120.1260 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.2230 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 121.4690 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 121.3470 6.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2460 121.5100 5.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3560 121.1240 5.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 122.7930 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 123.8050 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 122.9910 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 121.5350 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.9250 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 119.8070 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 119.9170 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.1430 12.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.2160 13.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.4510 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.9640 14.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.8140 15.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.7770 13.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8270 119.3970 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 119.6730 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 120.9970 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.4780 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 M CHG 1 13 -1 M END > (834) 52_2H42_II2608021409194979114183c > (834) Nc1nc2cc(-c3c(CC4(C(=O)[O-])CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (834) -13.9 > (834) 406.42 > (834) 1.16 > (834) 134.7 > (834) 0.664 > (834) -1 > (834) 14 > (834) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497911705a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.5310 121.4350 6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 119.9890 7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 119.6070 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2050 119.3970 8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.4230 8.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8470 120.3230 9.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.9890 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.8450 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.0250 12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.3320 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.4750 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.7510 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5680 119.6790 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.9860 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 121.3170 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6270 121.8270 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 123.1270 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9340 124.0710 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.5110 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 122.3670 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 122.0440 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7380 120.4390 13.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.6520 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.0920 14.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.9180 15.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.8570 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5190 120.2140 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 121.2700 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 122.3770 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 121.7260 7.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (835) 52_2H42_II260802140919497911705a > (835) CCCCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCO1 > (835) -13.9 > (835) 407.47 > (835) 3.51 > (835) 103.8 > (835) 0.671 > (835) 0 > (835) 11 > (835) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117367b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7400 120.0400 8.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7480 120.4190 6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3840 121.8540 6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0850 122.8780 6.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4130 124.0020 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 123.6660 5.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2700 122.2970 5.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2380 121.4840 5.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 121.1060 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3600 120.7720 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.4500 7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 120.2640 9.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 120.0940 9.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 119.8970 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 119.8770 11.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.0520 11.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 120.2480 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 120.4430 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6800 119.3290 10.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 119.5790 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 120.8910 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.3470 9.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.6580 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8190 123.5630 10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.0930 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 121.9740 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.7110 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 119.9870 12.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.1130 13.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.6980 14.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.4740 15.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.6550 12.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 3 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (836) 52_2H42_II2608021409194979117367b > (836) CCc1nccn1CC#CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (836) -13.9 > (836) 427.47 > (836) 2.31 > (836) 112.4 > (836) 0.484 > (836) 0 > (836) 13 > (836) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117378a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1060 123.8840 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0420 122.9390 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 123.3230 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9760 122.1760 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 121.8580 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 120.5650 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2050 120.2850 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0680 120.1520 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.2830 8.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 119.1970 7.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 119.2020 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0220 118.2430 5.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.4200 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 121.4950 6.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 121.4870 7.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3180 122.6800 8.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 123.8870 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 123.0220 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.9430 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 119.8290 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 119.9520 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.1850 12.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.2750 13.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.5130 14.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.0240 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.8770 15.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 119.8220 13.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7720 119.4880 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 119.7920 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 121.1240 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.6340 10.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 9 1 0 18 16 1 0 27 21 1 0 M END > (837) 52_2H42_II2608021409194979117378a > (837) Nc1nc2cc(-c3c(-c4nc(=O)ccn4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (837) -13.9 > (837) 415.41 > (837) 1.87 > (837) 129.4 > (837) 0.522 > (837) 0 > (837) 15 > (837) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117987a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.1780 119.3670 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.6760 8.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5080 121.5190 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6310 122.8280 7.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 123.5370 7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2470 123.0230 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1810 123.8500 5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4570 124.3950 5.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3340 125.3300 5.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 121.6740 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 120.9060 6.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.4340 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.1910 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.9850 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0150 12.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2610 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.4790 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 120.7660 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.6970 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 120.0090 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 121.3430 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.8610 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 123.1610 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1200 124.1110 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 123.5380 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.3880 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 122.0600 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.3630 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 119.8240 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 119.7770 14.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 119.6420 15.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 119.8290 13.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 3 1 0 17 12 1 0 27 18 2 0 9 7 1 0 32 15 1 0 26 21 1 0 M END > (838) 52_2H42_II2608021409194979117987a > (838) CC(c1ncc(C2CC2)cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (838) -13.9 > (838) 427.47 > (838) 3.13 > (838) 120.3 > (838) 0.513 > (838) 0 > (838) 13 > (838) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979118056a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.6110 121.6670 5.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 122.3590 6.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1880 123.6860 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 123.7190 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5410 122.4070 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 121.7470 7.7720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2400 121.7310 6.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.3060 8.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1710 120.1820 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 120.0100 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 119.8830 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 119.9420 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.1250 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.2440 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8470 120.4610 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.3470 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5770 119.6040 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 120.9210 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 121.3900 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 122.7040 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0830 123.6160 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 123.1290 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 122.0030 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 121.7340 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.1390 13.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.3470 14.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 119.9210 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7540 15.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.7920 13.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 121.5720 6.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (839) 52_2H42_II2608021409194979118056a > (839) Cc1ccc(C([NH3+])Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (839) -13.9 > (839) 405.44 > (839) 1.74 > (839) 135.3 > (839) 0.473 > (839) 1 > (839) 12 > (839) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118867b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.5050 123.9110 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 122.4460 7.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6280 121.5050 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9420 121.5330 6.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8700 120.6820 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4480 119.7810 7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 119.7420 8.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1730 120.5990 8.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.4880 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.1610 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 120.0090 11.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.1560 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.4560 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 120.6250 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5230 120.9080 11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5130 119.8650 11.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 120.1710 11.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8220 121.4740 10.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5820 121.9740 10.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 123.2510 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9000 124.1760 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 123.6090 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.4950 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1310 122.1780 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.6510 13.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.1410 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.0580 14.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.9720 15.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 120.0190 13.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1190 122.0420 7.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5280 122.8720 5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1660 120.5780 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 30 1 M END > (840) 52_2H42_II2608021409194979118867b > (840) CC(c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)C > (840) -13.9 > (840) 429.5 > (840) 2.18 > (840) 99.0 > (840) 0.462 > (840) 1 > (840) 14 > (840) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118867c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.1830 124.1460 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 122.8120 7.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1490 121.6050 7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 121.6210 6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.5370 5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7110 119.4070 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 119.3690 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 120.4550 8.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 120.3080 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8170 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1340 119.6220 11.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.8930 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.3590 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.5720 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1140 121.0330 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 122.4450 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4460 122.8030 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 121.8350 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 121.9760 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 120.7320 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5120 120.3560 9.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 119.7800 9.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 120.4850 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1760 120.1080 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.6780 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.1360 14.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 119.8690 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.7420 15.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 119.7120 13.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3450 122.9790 7.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4630 123.8500 6.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0380 121.6640 7.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 2 30 1 0 30 31 1 0 30 32 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 30 1 M END > (841) 52_2H42_II2608021409194979118867c > (841) CC(c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)C > (841) -13.9 > (841) 429.5 > (841) 2.18 > (841) 99.0 > (841) 0.462 > (841) 1 > (841) 12 > (841) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118908a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.0650 120.4240 7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1700 119.4860 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 119.2460 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.5480 8.3810 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1240 120.3820 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 120.1400 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 119.9630 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 120.0260 12.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.2670 12.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.4440 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.6830 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 119.5850 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 119.8650 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 121.1910 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 121.6790 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 122.9900 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1440 123.9160 10.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3590 123.3940 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 122.2580 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3770 121.9670 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.2910 13.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.3760 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.9240 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.7120 15.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.8220 13.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4200 121.5290 7.5460 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8930 121.0720 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8980 122.1890 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 123.2400 6.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 123.9070 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 123.0180 7.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9530 123.4550 8.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 6 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (842) 52_2H42_II2608021409194979118908a > (842) CCC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCCC1O > (842) -13.9 > (842) 437.52 > (842) 1.54 > (842) 119.2 > (842) 0.481 > (842) 1 > (842) 13 > (842) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118911b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5400 121.3140 8.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.1980 8.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8250 119.0100 8.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 120.3760 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 121.6690 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1370 122.4200 6.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2340 123.7460 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4260 124.4560 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5360 123.8490 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4560 122.5280 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2630 121.8150 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 120.1590 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.9080 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 119.8640 11.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 120.0480 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.2750 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.3270 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8000 120.5520 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8360 119.4450 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 119.7030 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.0160 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 121.4830 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 122.7930 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0490 123.7050 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 123.2170 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 122.0940 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3630 121.8220 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.5040 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.1390 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 120.1180 14.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 120.1230 15.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 120.0230 13.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (843) 52_2H42_II2608021409194979118911b > (843) CC(O)(CCc1ccccc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (843) -13.9 > (843) 429.48 > (843) 3.15 > (843) 114.8 > (843) 0.449 > (843) 0 > (843) 16 > (843) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118965a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.9880 123.5690 6.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1190 124.7120 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8930 124.1750 5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1190 123.1610 6.5510 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7630 123.6170 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2680 122.6210 8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3390 121.2170 7.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.2410 8.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 120.1750 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.8840 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.8120 11.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 120.0210 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.3070 12.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.3890 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.6990 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.6480 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.9800 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 121.3180 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 121.8540 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 123.1530 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 124.1190 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.5020 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 122.3430 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 121.9910 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.5770 13.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.1220 14.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 120.0770 14.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 120.0750 16.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5870 119.9710 13.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 120.7480 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.5530 6.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 121.7930 5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 2 0 30 32 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (844) 52_2H42_II2608021409194979118965a > (844) CCC[NH+]1CCN(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (844) -13.9 > (844) 436.5 > (844) -0.05 > (844) 119.3 > (844) 0.516 > (844) 1 > (844) 16 > (844) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979120370a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 30.6220 123.0420 8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 121.8160 7.4660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6920 121.5160 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 122.4030 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5620 121.8850 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7260 120.5000 5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.6130 5.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.1340 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 119.3720 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 120.4510 8.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8490 120.3210 9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 120.1080 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 119.9970 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 120.0880 12.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 120.2950 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.4140 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.6420 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 119.5330 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 119.7950 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8630 121.1170 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5960 121.5850 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 122.8990 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 123.8130 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.3250 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 122.1980 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 121.9230 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 120.4450 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 119.9920 14.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 120.0000 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 119.9500 15.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.9980 13.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 8 3 1 0 31 14 1 0 25 20 1 0 M END > (845) 52_2H42_II2608021409194979120370a > (845) CC1c2ccccc2CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (845) -13.9 > (845) 411.47 > (845) 3.75 > (845) 94.5 > (845) 0.524 > (845) 0 > (845) 13 > (845) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979121306a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.6610 122.3050 8.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.8300 8.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0180 120.5660 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.3960 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9770 120.1390 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 120.0580 12.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 120.2320 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 120.4880 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.6650 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.5240 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 119.7440 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 121.0490 10.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 121.4780 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 122.7970 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 123.6800 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 123.2610 10.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8450 122.1570 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 121.9280 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.1090 13.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.1800 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 119.7580 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 119.4740 15.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.7760 13.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 119.8930 7.3590 N 0 0 1 0 0 0 0 0 0 0 0 0 29.9820 118.9560 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 120.5940 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1980 120.1800 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9950 119.4170 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2790 119.3960 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1860 120.1450 5.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9230 120.6230 5.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 8 3 1 0 18 9 2 0 31 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (846) 52_2H42_II2608021409194979121306a > (846) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)Cc1ccco1 > (846) -13.9 > (846) 419.47 > (846) 1.68 > (846) 112.1 > (846) 0.454 > (846) 1 > (846) 13 > (846) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123927a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 28.5050 118.0590 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 118.1600 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 119.0480 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.1690 8.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2630 121.5450 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2870 121.7320 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 121.6100 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.1500 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 119.9050 9.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.8750 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.0750 12.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.3080 11.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.3440 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.5930 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 119.5030 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 119.7850 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 121.1070 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 121.5940 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.8960 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8420 123.8220 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.3020 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 122.1690 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 121.8740 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.5620 13.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.1840 14.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 120.1710 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.1900 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0650 13.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (847) 52_2H42_II2608021409194979123927a > (847) CC=CC(CCC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (847) -13.9 > (847) 377.45 > (847) 3.77 > (847) 94.5 > (847) 0.66 > (847) 0 > (847) 15 > (847) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979124271a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.3340 121.6140 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4950 120.6110 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9380 119.2860 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6970 121.1510 7.5640 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5650 122.1760 6.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 121.5620 5.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 120.4660 6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 119.4290 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 119.9790 8.0180 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9610 120.0570 9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.9040 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8950 119.9150 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 120.0730 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2330 11.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.2420 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.4740 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6750 119.4070 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 119.7010 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.0150 10.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.5050 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8870 122.8010 10.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9390 123.7260 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 123.1820 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.0580 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.7570 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.4440 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.1850 14.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.1970 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 120.2380 15.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 120.0970 13.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (848) 52_2H42_II2608021409194979124271a > (848) CC(C)C1CCCC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (848) -13.9 > (848) 407.5 > (848) 2.03 > (848) 99.0 > (848) 0.617 > (848) 1 > (848) 16 > (848) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979124549a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.2290 125.9640 4.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2660 124.8350 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4790 124.4090 6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4770 123.3660 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2700 122.7750 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 123.2400 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 122.6380 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5390 121.2010 7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.4260 7.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.3480 9.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.0550 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.9590 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 120.1440 12.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.4300 11.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.5360 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 120.8550 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7920 119.8110 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 120.1520 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 121.4910 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8940 122.0340 10.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1380 123.3250 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2230 124.2910 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 123.6710 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0540 122.5130 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 122.1550 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.6730 12.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.2380 14.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1590 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.1200 15.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 120.0650 13.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 124.2680 6.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (849) 52_2H42_II2608021409194979124549a > (849) Cc1cccc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (849) -13.9 > (849) 414.47 > (849) 3.19 > (849) 107.4 > (849) 0.519 > (849) 0 > (849) 14 > (849) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979124787b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6880 118.6880 3.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1670 119.9880 4.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 121.2210 4.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7380 122.0610 5.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 121.2930 5.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 121.5820 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1330 121.8190 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.6740 8.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5380 119.4150 7.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 120.4380 9.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.2050 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.9700 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 119.9590 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.1700 11.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.3960 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.5740 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.4410 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 119.6720 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 120.9810 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 121.4260 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 122.7430 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 123.6370 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 123.1930 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 122.0800 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 121.8390 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.1080 12.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.1630 14.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.7320 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.4770 15.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.7030 13.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 120.0370 4.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (850) 52_2H42_II2608021409194979124787b > (850) Cc1ccc(CCC([NH3+])c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (850) -13.9 > (850) 419.47 > (850) 2.13 > (850) 135.3 > (850) 0.453 > (850) 1 > (850) 13 > (850) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129294a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1130 123.9020 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0590 122.9760 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 123.3760 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.2440 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 121.9470 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 120.6600 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.4070 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 120.3420 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.5480 8.1150 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5870 122.0710 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 122.3590 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 121.6460 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3030 120.7030 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4500 119.7900 7.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8410 118.7930 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1280 119.2960 6.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 119.9720 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 120.0320 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9960 119.8180 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 119.9050 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.1940 12.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.2170 13.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.3540 14.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 119.8080 14.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 119.5650 15.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.6660 13.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8370 119.5710 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.8570 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 121.1830 10.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 121.6690 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 17 9 1 0 M CHG 1 16 1 M END > (851) 52_2H42_II2608021409194979129294a > (851) Nc1nc2cc(-c3c(C45CCCCC4C[NH2+]C5)ccc4c3OCC(=O)N4)ccn2n1 > (851) -13.9 > (851) 405.48 > (851) 1.31 > (851) 111.1 > (851) 0.595 > (851) 1 > (851) 15 > (851) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129888a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9400 121.5060 4.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9900 122.3870 5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6500 123.7270 5.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9050 121.6690 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 122.5660 6.2650 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4890 122.4430 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 122.6540 8.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 121.6980 7.7120 N 0 0 2 0 0 0 0 0 0 0 0 0 30.2380 120.2790 8.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.1640 9.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 119.9140 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 119.7960 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.9330 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 120.1840 12.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.2990 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5410 120.5380 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5780 119.4320 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.7010 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8320 121.0240 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.4980 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 122.8110 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8330 123.7300 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.2260 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 122.0980 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 121.8180 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 120.2710 13.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.4830 14.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 119.9840 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.8190 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.7880 13.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 121.8410 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 121.6300 5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 2 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (852) 52_2H42_II2608021409194979129888a > (852) CC(C)(C)C1CC[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (852) -13.9 > (852) 435.55 > (852) 2.15 > (852) 99.0 > (852) 0.586 > (852) 1 > (852) 12 > (852) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979130983a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.9130 121.1250 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 121.5020 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0690 121.9620 7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.8840 8.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 119.7670 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4280 119.8100 7.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2340 119.8510 7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 119.9120 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8120 120.6040 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 120.3360 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 120.0440 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 120.0180 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.2680 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.5490 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5520 120.7430 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6170 119.6200 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 119.8480 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 121.1450 10.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5440 121.5790 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 122.8880 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 123.7730 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9750 123.3360 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 122.2360 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 121.9950 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.1850 13.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.2180 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.7280 14.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.4290 15.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.7070 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (853) 52_2H42_II2608021409194979130983a > (853) C#CCN(CC#CC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (853) -13.9 > (853) 386.42 > (853) 1.77 > (853) 97.8 > (853) 0.664 > (853) 0 > (853) 14 > (853) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131324a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0580 119.2140 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2640 120.4680 4.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4250 120.8300 6.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 121.4640 5.6510 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8740 122.4880 6.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 122.2080 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.7660 7.8930 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9980 120.5200 9.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 120.3700 9.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 120.1640 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.1080 11.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.2630 11.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1430 120.4770 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.6790 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.5590 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 119.7970 9.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.1010 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.5400 10.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.8440 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8390 123.7280 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.2890 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.1890 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 121.9460 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.2710 12.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 119.7880 13.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8100 14.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.6800 15.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.9270 13.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 119.7170 6.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7730 118.6570 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 120.3860 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 31 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 7 1 M END > (854) 52_2H42_II2608021409194979131324a > (854) CCOC1CC[NH+](c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C1 > (854) -13.9 > (854) 423.5 > (854) 1.41 > (854) 108.2 > (854) 0.586 > (854) 1 > (854) 13 > (854) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913338b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.2510 119.7960 5.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 119.2380 7.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 118.1350 6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.3800 8.0360 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6470 121.7840 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 122.2930 6.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 122.5170 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3120 121.9430 7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3100 122.9760 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 123.8140 7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.2630 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.0000 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 119.9030 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 120.0640 12.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.3230 11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0640 120.4250 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.6970 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6110 119.6260 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 119.9380 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 121.2750 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.7900 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 123.0950 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9810 124.0460 10.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.4720 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.3210 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 121.9920 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.5480 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.1150 14.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 120.0620 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.0240 15.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.9890 13.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (855) 52_2H42_II260802140919497913338b > (855) CC(C)C(C(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (855) -13.9 > (855) 419.49 > (855) 3.42 > (855) 111.6 > (855) 0.655 > (855) 0 > (855) 14 > (855) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979134336a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7910 125.1980 5.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5650 123.7070 5.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8730 122.9670 5.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8030 123.3990 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 123.2610 6.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5110 122.7060 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3380 121.3030 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.2380 8.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0960 120.0910 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.8150 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.7240 11.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 119.9220 12.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.1960 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.2700 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.5020 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.4350 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 119.7420 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.0660 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 121.5970 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 122.8930 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1630 123.8430 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.2600 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 122.1030 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 121.7790 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.3300 13.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.6420 14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.0840 14.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 119.9390 16.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.8100 13.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 121.0870 6.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 122.3160 5.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 2 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (856) 52_2H42_II2608021409194979134336a > (856) C[NH+](C)CC1CC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)=NO1 > (856) -13.9 > (856) 422.47 > (856) 0.14 > (856) 120.6 > (856) 0.538 > (856) 1 > (856) 14 > (856) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497913453a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8570 122.5380 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5490 122.2570 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5400 123.1500 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 122.8070 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 123.8260 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 121.4260 6.9500 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6900 120.7210 7.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2190 119.3550 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 120.5200 9.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 120.3040 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 120.1290 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 120.1630 11.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.3820 11.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.5770 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8790 120.8350 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9400 119.7710 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 120.0570 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 121.3570 9.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 121.8390 9.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.1210 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1310 124.0350 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 123.5070 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0480 122.3950 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4320 122.0930 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.4710 12.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.0040 14.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 119.9630 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8460 15.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7530 120.0010 13.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 120.5260 6.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 121.0020 6.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7560 121.1700 4.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 1 30 31 1 0 31 32 1 6 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (857) 52_2H42_II260802140919497913453a > (857) C=C1C=C(C)C(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)OC1C > (857) -13.9 > (857) 431.5 > (857) 3.7 > (857) 103.8 > (857) 0.655 > (857) 0 > (857) 11 > (857) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135333a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 31.1560 119.3080 7.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1760 8.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2790 121.6380 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4670 122.3700 7.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 122.6810 6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 122.5190 5.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 123.3030 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6400 122.2960 7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1670 121.0340 7.1840 F 0 0 0 0 0 0 0 0 0 0 0 0 35.4440 122.3430 8.3560 F 0 0 0 0 0 0 0 0 0 0 0 0 35.4150 122.5270 6.1880 F 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 120.0860 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.8490 9.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.7630 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9280 12.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.1750 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.2570 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.5090 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.4130 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 119.6950 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.0220 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 121.5090 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.8200 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9740 123.7490 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 123.2270 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8730 122.0910 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 121.7950 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.2930 13.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.5310 14.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.0420 14.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9150 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.8160 13.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (858) 52_2H42_II2608021409194979135333a > (858) CC(COC(=O)CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (858) -13.9 > (858) 449.39 > (858) 2.91 > (858) 120.8 > (858) 0.575 > (858) 0 > (858) 15 > (858) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979136888a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8480 123.6930 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 122.8000 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 123.2540 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.1430 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 121.9000 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.6300 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.4260 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.3030 9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.5180 8.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 119.6090 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 120.2660 6.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 121.5490 6.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 121.6870 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 122.9980 7.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 123.0910 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 123.8830 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.9840 9.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.7870 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 119.9090 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2220 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.2630 13.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.4040 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.8500 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.6220 15.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.6820 13.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.4990 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.7330 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 121.0420 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.4830 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (859) 52_2H42_II2608021409194979136888a > (859) Nc1nc2cc(-c3c(-n4ccnc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (859) -13.9 > (859) 387.4 > (859) 2.37 > (859) 112.4 > (859) 0.558 > (859) 0 > (859) 13 > (859) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979136948a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0670 124.0260 10.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 123.0820 10.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2970 123.4650 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 122.3170 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 121.9970 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.7060 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.4410 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9910 120.2730 9.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.3660 8.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4250 121.7220 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 121.7380 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4320 120.3900 5.8300 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7870 120.4750 5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9410 120.3830 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1500 121.4390 6.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5430 119.2740 6.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4810 119.6180 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.0640 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.0000 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1440 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3650 12.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.5720 13.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1890 14.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.1600 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.1310 15.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 120.0940 13.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.6310 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 119.9340 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 121.2650 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 121.7770 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 M CHG 1 16 -1 M END > (860) 52_2H42_II2608021409194979136948a > (860) Nc1nc2cc(-c3c(C4C=CC(CC(=O)[O-])C4)ccc4c3OCC(=O)N4)ccn2n1 > (860) -13.9 > (860) 404.41 > (860) 1.11 > (860) 134.7 > (860) 0.622 > (860) -1 > (860) 14 > (860) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979138779a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2200 124.1470 10.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1130 123.1730 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 123.5090 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 122.3450 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.9740 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6730 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.3420 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 120.1310 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 120.2010 8.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5130 119.2640 7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0260 119.2980 6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5240 120.2630 5.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 121.1660 6.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 121.1390 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 122.0930 7.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6100 123.3930 7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 123.9350 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7050 122.6690 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2940 121.7140 7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.8300 9.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.7420 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 119.9410 12.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.2360 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.4880 13.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.1010 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9890 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.9490 15.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.8680 13.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 119.6400 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.9910 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 121.3320 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 121.8840 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (861) 52_2H42_II2608021409194979138779a > (861) Nc1nc2cc(-c3c(-c4cccnc4N4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (861) -13.9 > (861) 427.47 > (861) 2.97 > (861) 110.7 > (861) 0.517 > (861) 0 > (861) 15 > (861) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140835a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 30.0550 121.5380 5.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 122.3690 6.6970 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2220 121.9470 8.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.5050 8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.3000 9.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 120.0400 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 119.8390 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.9000 12.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.1550 12.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.3510 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6440 120.5800 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 119.4730 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.7350 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.0520 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.5260 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 122.8390 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9120 123.7570 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.2540 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 122.1260 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.8500 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.1650 13.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.2920 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.7880 14.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.5530 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.6730 13.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 122.2920 6.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 122.9160 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 123.5010 6.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 10 5 1 0 20 11 2 0 28 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 3 1 M END > (862) 52_2H42_II2608021409194979140835a > (862) CC([NH2+]Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (862) -13.9 > (862) 379.44 > (862) 1.17 > (862) 111.2 > (862) 0.616 > (862) 1 > (862) 14 > (862) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979141128a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.7930 123.7900 10.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 122.8910 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 123.3410 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 122.2320 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0860 121.9810 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.7080 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.5190 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.5990 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.8570 8.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9730 121.9200 7.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 121.6320 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 122.2360 6.2620 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9820 123.5340 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3670 124.1180 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4910 123.1040 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1710 121.8460 6.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8670 121.2360 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 120.4250 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 120.1630 11.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0810 12.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.2600 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 120.1490 13.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1580 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.7620 14.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.4850 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.7950 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6110 119.5820 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2950 119.8210 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 121.1300 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 121.5800 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M CHG 1 16 1 M END > (863) 52_2H42_II2608021409194979141128a > (863) Nc1nc2cc(-c3c(COCC4CCC[NH2+]C4)ccc4c3OCC(=O)N4)ccn2n1 > (863) -13.9 > (863) 409.47 > (863) 0.8 > (863) 120.4 > (863) 0.573 > (863) 1 > (863) 11 > (863) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915224a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.9470 123.9600 5.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6170 122.8500 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 122.0710 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 122.2650 6.6950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1930 122.9890 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 121.8880 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0770 120.6440 7.9900 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4960 119.4250 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4240 120.3910 9.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 120.1390 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2000 119.9120 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.9410 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.1880 11.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4090 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0310 120.6330 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1100 119.5220 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 119.7610 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 121.0570 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 121.5010 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 122.8030 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 123.6930 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 123.2370 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1490 122.1350 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 121.8820 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.1680 12.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.2920 14.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.7900 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 119.5430 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 119.6940 13.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 120.9400 7.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (864) 52_2H42_II260802140919497915224a > (864) C=C(C)C1CCC(C)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (864) -13.9 > (864) 405.46 > (864) 3.28 > (864) 103.8 > (864) 0.648 > (864) 0 > (864) 11 > (864) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915741a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0350 123.9240 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 123.0040 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 123.4120 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 122.2820 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 122.0000 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.7340 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.5230 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0930 120.5990 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.9260 8.3570 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6520 119.7240 7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7160 119.6960 6.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5820 120.6850 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5900 119.9300 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 118.5670 7.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9530 118.3820 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2820 122.1630 7.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 122.1450 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 122.7700 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 120.3850 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 120.0970 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.0290 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.2440 12.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.1440 13.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.1310 14.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.6990 14.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.3990 15.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7220 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8020 119.6340 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 119.9010 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 121.2150 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.6960 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 9 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 11 1 0 18 16 1 0 27 21 1 0 M CHG 1 10 1 M END > (865) 52_2H42_II260802140919497915741a > (865) Nc1nc2cc(-c3c(C([NH2+]C4CCOC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (865) -13.9 > (865) 421.48 > (865) 1.11 > (865) 120.4 > (865) 0.568 > (865) 1 > (865) 13 > (865) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915998b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.2330 123.2300 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 121.7740 7.3400 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0680 121.4760 7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9820 122.5370 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 122.5970 5.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0670 123.5820 4.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6440 124.5330 5.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3730 124.5120 6.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5370 123.5290 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.7840 8.2010 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3350 119.5050 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 120.5400 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.2260 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 120.0040 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 120.0660 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 120.3380 12.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.5760 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9200 120.8110 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 119.7120 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 119.9790 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 121.2930 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9790 121.7700 9.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 123.0780 10.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1940 123.9970 10.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.4870 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 122.3580 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 122.0770 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.4140 13.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.0290 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 119.8560 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.6880 15.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.8550 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 10 1 M END > (866) 52_2H42_II260802140919497915998b > (866) CC(Cc1ccccc1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (866) -13.9 > (866) 429.5 > (866) 2.09 > (866) 99.0 > (866) 0.451 > (866) 1 > (866) 13 > (866) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497916675a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 29.1560 117.9020 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3120 119.0340 6.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 119.9330 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 119.4470 7.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7260 119.5460 6.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.7350 8.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3540 121.8030 7.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.4830 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.2750 10.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 120.0540 11.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0410 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.2350 12.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.4440 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6110 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 119.4670 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 119.6810 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 120.9850 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.4040 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 122.7230 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.6000 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.1990 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.0990 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.8740 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 120.1750 13.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.2740 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 119.8470 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.6150 15.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.8040 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (867) 52_2H42_II260802140919497916675a > (867) C=C(C)C(C)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (867) -13.9 > (867) 379.42 > (867) 2.56 > (867) 114.8 > (867) 0.6 > (867) 0 > (867) 13 > (867) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497918707a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2770 122.6400 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 123.6170 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 122.9950 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 121.6800 7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 121.7290 6.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6080 120.5650 5.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6260 119.3830 6.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 119.3100 7.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.4730 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0530 120.3320 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.0990 9.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 119.9660 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1370 120.0660 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.3080 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.4480 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.7420 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.6740 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 119.9890 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 121.3240 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.8430 10.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0690 123.1470 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1400 124.1000 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 123.5200 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 122.3680 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 122.0370 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.4770 13.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.0400 14.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 119.9850 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9130 15.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.9550 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (868) 52_2H42_II260802140919497918707a > (868) CCCc1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (868) -13.9 > (868) 401.43 > (868) 2.72 > (868) 120.3 > (868) 0.539 > (868) 0 > (868) 13 > (868) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497919065b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 29.3250 121.8140 5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 121.5170 6.1650 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6700 122.6190 5.9990 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9530 122.0580 6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 121.9930 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 122.5140 8.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3340 123.5940 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 121.5360 7.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3390 120.1300 8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 120.1020 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.8660 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 119.8350 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 120.0450 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.2980 12.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0780 120.3360 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.6530 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6100 119.6040 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 119.9440 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 121.2850 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7290 121.8260 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 123.1250 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 124.0940 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 123.4710 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 122.3090 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2800 121.9530 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5840 13.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.2050 14.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.1630 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1810 15.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 120.0340 13.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 2 0 6 5 1 6 6 7 1 0 6 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 7 3 1 0 30 13 1 0 24 19 1 0 M END > (869) 52_2H42_II260802140919497919065b > (869) CC1C2C=CC(C2)C1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (869) -13.9 > (869) 401.47 > (869) 3.31 > (869) 94.5 > (869) 0.657 > (869) 0 > (869) 14 > (869) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921571a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 31.5220 119.4640 7.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.2920 8.2380 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9720 120.1620 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.8080 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.6830 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 119.9030 12.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.2170 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.3230 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.5540 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.4520 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.7220 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 121.0440 10.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 121.5200 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.8270 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 123.7470 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 123.2450 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8810 122.1160 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.8320 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.3610 13.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.5870 14.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 120.0330 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.8910 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7670 13.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1230 119.7310 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.2460 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3900 121.4500 6.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 121.6720 7.5600 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5710 122.3470 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 122.8960 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 123.8370 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 6 28 29 1 0 29 30 1 0 27 2 1 0 30 28 1 0 8 3 1 0 18 9 2 0 23 6 1 0 17 12 1 0 M END > (870) 52_2H42_II260802140919497921571a > (870) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCOC1C1CC1 > (870) -13.9 > (870) 405.46 > (870) 2.77 > (870) 103.8 > (870) 0.694 > (870) 0 > (870) 16 > (870) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497922110a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1190 123.7960 9.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0030 122.8730 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 123.2700 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 122.1490 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2580 121.8570 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.5750 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.3360 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.2490 10.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.3420 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 121.7720 8.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 122.1410 7.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7190 123.5460 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1630 123.3740 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4500 121.9810 7.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6900 121.2870 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6490 119.8290 6.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 121.2330 6.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 120.0320 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 119.9150 11.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 119.9980 12.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2030 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.3470 13.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 119.8790 14.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.8980 15.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.8530 16.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.9020 13.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.4920 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.7720 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.0880 10.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.5790 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 M CHG 1 16 1 M END > (871) 52_2H42_II260802140919497922110a > (871) Nc1nc2cc(-c3c(CCC4CCC(C[NH3+])O4)ccc4c3OCC(=O)N4)ccn2n1 > (871) -13.9 > (871) 409.47 > (871) 1.03 > (871) 131.4 > (871) 0.577 > (871) 1 > (871) 16 > (871) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923091b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4320 122.2370 4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0890 122.0640 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6260 123.1130 5.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 122.9740 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 124.1540 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 121.7970 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 121.5760 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.2100 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.1360 9.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 119.8610 9.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.7470 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.9160 11.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.1920 11.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 120.2970 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5260 120.5650 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5500 119.4830 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 119.7740 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8220 121.0960 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5650 121.5930 10.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 122.8910 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8190 123.8220 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.2870 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 122.1520 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1070 121.8460 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.3130 12.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.5230 13.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 120.0010 14.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.8450 15.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.7770 13.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.7530 5.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3450 120.8930 5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 119.7250 4.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 2 0 31 32 1 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (872) 52_2H42_II260802140919497923091b > (872) Cc1nc(C)c(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nc1C > (872) -13.9 > (872) 429.48 > (872) 2.81 > (872) 120.3 > (872) 0.512 > (872) 0 > (872) 14 > (872) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924532a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.5100 123.4370 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 122.2150 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 122.1680 6.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3340 120.8270 6.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4310 120.2620 5.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1400 118.9770 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4460 119.5710 5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8080 120.9640 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 120.0350 6.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7300 120.9330 7.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.4980 8.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 120.3010 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 120.0440 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0590 119.8410 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 119.8980 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.1470 12.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.3430 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8610 120.5650 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9320 119.4560 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 119.7050 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 121.0120 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 121.4730 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 122.7760 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0610 123.6780 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 123.2100 10.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 122.0940 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3950 121.8310 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.1600 13.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.2520 14.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 119.7720 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.5450 15.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.6720 13.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 8 5 1 0 32 15 1 0 26 21 1 0 M END > (873) 52_2H42_II260802140919497924532a > (873) Cc1nc(C2CCC2)nn1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (873) -13.9 > (873) 430.47 > (873) 2.53 > (873) 125.2 > (873) 0.509 > (873) 0 > (873) 13 > (873) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497925682a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.6780 123.8490 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 122.9400 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 123.3620 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 122.2420 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0080 121.9780 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 120.7190 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.5130 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.5800 9.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.8600 8.2530 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7280 122.0480 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 121.7990 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.2990 5.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 119.6780 7.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6530 119.1200 7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 120.1980 7.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 119.9470 6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 118.7290 7.0940 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6170 120.8760 7.1170 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7260 120.0150 5.4250 F 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 120.3940 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.1330 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0670 12.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.2610 11.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7150 120.1750 13.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.1260 14.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.7550 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.4850 15.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 119.7890 13.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5070 119.6120 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 119.8640 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 121.1700 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4690 121.6320 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 M CHG 1 9 1 M END > (874) 52_2H42_II260802140919497925682a > (874) Nc1nc2cc(-c3c([NH+]4CCCC4COC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (874) -13.9 > (874) 449.41 > (874) 1.52 > (874) 108.2 > (874) 0.558 > (874) 1 > (874) 13 > (874) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497926748b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.4430 121.0030 7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2790 120.6140 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0380 119.5800 6.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 119.7590 5.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2310 120.8940 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 121.6250 6.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9010 120.8620 5.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4350 121.8860 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.6760 8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 120.4400 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.2380 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0090 120.0430 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.0450 12.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.2490 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 120.4530 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.6870 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.6300 10.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6100 119.8950 9.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 121.1710 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8560 121.6320 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 122.9000 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0030 123.7890 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 123.2930 10.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9480 122.2040 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.9250 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.3180 13.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 119.7880 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7890 119.7890 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2350 119.6640 15.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 119.8710 13.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 121.4140 6.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (875) 52_2H42_II260802140919497926748b > (875) Cc1ccc(C(C)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (875) -13.9 > (875) 417.47 > (875) 3.95 > (875) 107.7 > (875) 0.509 > (875) 0 > (875) 14 > (875) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497927442a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 30.2430 118.6080 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 119.8570 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 119.9890 6.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 121.1540 6.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8140 122.1310 5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 120.6790 6.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3340 120.4660 7.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7080 119.4520 5.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.8630 8.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.5920 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.4000 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9120 120.1360 11.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 120.0620 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.2430 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.5050 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.6650 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7850 119.5100 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 119.7090 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 121.0080 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.4140 10.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 122.7340 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.6020 10.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 123.2220 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7930 122.1300 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.9220 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.1180 13.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.1950 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.7630 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 119.4830 15.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 119.7760 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 1 6 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (876) 52_2H42_II260802140919497927442a > (876) CC(=CC(C)C(C)O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (876) -13.9 > (876) 407.47 > (876) 2.82 > (876) 114.8 > (876) 0.56 > (876) 0 > (876) 13 > (876) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497927596a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 30.2620 121.6660 5.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7960 121.6120 7.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 120.4560 7.9230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3340 119.0930 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 118.7040 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.2300 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9990 117.2000 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.3700 9.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 120.1620 9.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 120.0760 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.1780 11.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3720 11.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0360 120.4750 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5670 120.6680 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6410 119.5330 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 119.7610 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.0690 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5640 121.5030 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7110 122.8210 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7210 123.7090 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 123.2820 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 122.1750 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0940 121.9360 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.5160 12.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 120.1290 14.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 120.1270 14.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.0870 15.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 120.1060 13.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (877) 52_2H42_II260802140919497927596a > (877) CCC(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (877) -13.9 > (877) 379.46 > (877) 3.85 > (877) 94.5 > (877) 0.702 > (877) 0 > (877) 15 > (877) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497928517b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8070 123.6960 10.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 122.7950 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 123.2300 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 122.1150 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1040 121.8520 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5420 120.5810 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.3630 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.3500 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.5760 8.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4130 120.2560 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 121.5130 7.1370 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6550 121.8770 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 121.4570 6.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1740 122.4790 6.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9580 123.7730 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9950 124.7020 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2360 124.3240 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3850 123.0260 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3940 122.1080 6.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.1830 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.9730 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.9630 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.1600 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6800 120.1150 13.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.2680 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 119.8020 14.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 119.5650 16.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.7310 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 119.4710 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 119.7230 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 121.0330 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5760 121.4880 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 6 11 12 1 0 12 13 1 0 13 14 1 1 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 11 1 0 19 14 1 0 28 22 1 0 M END > (878) 52_2H42_II260802140919497928517b > (878) Nc1nc2cc(-c3c(OCC4CC4c4ccccn4)ccc4c3OCC(=O)N4)ccn2n1 > (878) -13.9 > (878) 428.45 > (878) 2.89 > (878) 116.7 > (878) 0.502 > (878) 0 > (878) 13 > (878) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802140919497930868a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8800 123.8030 10.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 122.9040 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 123.3360 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 122.2250 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 121.9640 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5850 120.6890 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 120.4500 11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 120.4150 9.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.6790 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4960 119.7770 8.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 120.1890 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 121.2670 6.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 121.6010 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5110 122.8110 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 122.8150 6.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 124.1440 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6160 123.8760 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9840 122.7550 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 120.1630 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 119.9410 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 119.9910 12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.2470 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.2600 13.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.4210 14.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.8850 14.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.6410 15.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.7560 13.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6240 119.5740 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 119.8260 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 121.1400 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6360 121.5940 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 2 0 18 15 1 0 27 21 1 0 M CHG 1 15 1 M END > (879) 52_2H42_II260802140919497930868a > (879) Nc1nc2cc(-c3c(-c4ocnc4C[NH+]4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (879) -13.9 > (879) 418.44 > (879) 0.75 > (879) 125.0 > (879) 0.447 > (879) 1 > (879) 14 > (879) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932432a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.4510 124.2540 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 123.9120 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5010 122.6180 7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 122.6400 7.6560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2900 123.9100 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2540 121.3780 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 121.3650 6.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.2700 5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 119.1950 6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 119.1730 7.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.2810 8.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 120.1380 9.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.5810 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 119.3890 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.7200 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 120.2420 11.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.4570 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2050 120.9760 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8980 122.4090 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6400 122.8340 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6400 121.9120 10.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3240 122.1330 9.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 120.9100 9.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6080 120.5970 9.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 119.9050 9.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 120.5440 9.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 120.0940 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.6080 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.0960 14.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.7510 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.6100 15.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 119.5360 13.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (880) 52_2H42_II260802140919497932432a > (880) CCCC(C)c1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (880) -13.9 > (880) 429.48 > (880) 3.67 > (880) 120.3 > (880) 0.496 > (880) 0 > (880) 15 > (880) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497933542a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.5580 122.6740 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5290 122.4310 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 121.7090 6.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 122.4660 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4150 123.6890 7.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 121.7300 7.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.3070 8.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 120.2380 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.0330 9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8710 119.9930 11.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1440 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.3430 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.4010 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.5980 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.4630 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 119.6900 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 120.9980 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 121.4310 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.7500 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.6380 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 123.2090 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.1030 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.8650 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.5330 13.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.2120 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 120.1920 14.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 120.1890 15.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 120.1160 13.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1460 119.5760 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.3340 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1930 119.7230 6.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (881) 52_2H42_II260802140919497933542a > (881) CCN1C(=O)CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1=O > (881) -13.9 > (881) 420.43 > (881) 1.56 > (881) 131.9 > (881) 0.615 > (881) 0 > (881) 13 > (881) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933647b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9520 123.8130 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 122.9000 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 123.3200 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 122.1930 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.9200 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.6420 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4180 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.2780 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.3520 8.1270 N 0 0 1 0 0 0 0 0 0 0 0 0 29.7360 119.2160 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 119.8400 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 121.2780 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 121.6790 7.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8550 122.2860 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 122.0400 6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 121.1930 5.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3030 121.2680 6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2010 122.2010 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 122.7100 7.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 120.0120 9.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.9260 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.0860 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.3230 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.5240 13.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.1420 14.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.0990 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 120.0770 15.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 120.0240 13.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.5330 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.7960 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 121.1160 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 121.5860 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (882) 52_2H42_II260802140919497933647b > (882) Nc1nc2cc(-c3c([NH+]4CCCC4Cn4cccn4)ccc4c3OCC(=O)N4)ccn2n1 > (882) -13.9 > (882) 431.48 > (882) 0.88 > (882) 116.8 > (882) 0.442 > (882) 1 > (882) 13 > (882) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934425a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8250 123.8680 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 122.9660 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 123.4040 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 122.2890 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 122.0290 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 120.7600 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0750 120.5500 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 120.5620 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.7990 8.3350 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3400 119.6660 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0450 119.7450 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 119.5050 5.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4480 119.8600 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 121.0400 7.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0160 122.2530 6.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3180 123.4500 7.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 123.8860 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9060 122.9850 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5700 123.3280 5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 120.3320 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 120.1210 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.1210 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.3310 12.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.3860 13.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8410 14.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.8370 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6990 15.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.9300 13.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 119.6470 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.8960 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 121.2060 10.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6200 121.6610 10.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 17 1 0 28 22 1 0 M END > (883) 52_2H42_II260802140919497934425a > (883) Nc1nc2cc(-c3c(C4CCOCC4OCC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (883) -13.9 > (883) 435.48 > (883) 2.61 > (883) 113.0 > (883) 0.633 > (883) 0 > (883) 16 > (883) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934894a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.3120 122.3640 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0960 121.4350 6.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2450 120.2270 6.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4800 121.0320 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 122.0250 6.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 122.0010 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.6660 8.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 120.4780 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.3400 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.1290 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 120.0560 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.1910 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.3970 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.5450 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.4400 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.6720 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.9600 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 121.4450 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 122.7400 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9200 123.6680 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.1630 10.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 122.0290 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 121.7680 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 120.0740 13.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1380 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 119.7890 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 119.5490 15.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.8180 13.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 119.5640 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 119.5990 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 3 1 M END > (884) 52_2H42_II260802140919497934894a > (884) CC([NH3+])C1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (884) -13.9 > (884) 408.49 > (884) 1.16 > (884) 125.4 > (884) 0.597 > (884) 1 > (884) 15 > (884) A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935738a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8440 123.6320 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 122.7310 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 123.1740 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 122.0580 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 121.8020 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.5280 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.3160 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 120.1370 9.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.1330 8.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 121.5280 7.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2600 122.1270 7.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6350 123.4400 7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 123.5300 6.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 122.2180 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 121.3590 6.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9440 121.5180 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1910 122.2710 5.6970 F 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 120.2540 6.3480 F 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 121.9370 7.3330 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 119.9540 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.9410 11.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1040 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.2880 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.4990 13.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.2130 14.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.2040 14.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.2290 15.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.1050 13.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.4070 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 119.6510 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 120.9660 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 121.4160 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 M END > (885) 52_2H42_II260802140919497935738a > (885) Nc1nc2cc(-c3c(CC(n4cccn4)C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (885) -13.9 > (885) 443.39 > (885) 2.85 > (885) 112.4 > (885) 0.502 > (885) 0 > (885) 14 > (885) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939600b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7120 124.7790 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 123.3260 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 122.6860 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 123.2830 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 122.7850 7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 121.9760 7.4220 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4980 121.8130 5.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 120.5150 5.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6430 119.8170 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.5330 7.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3620 120.3270 9.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 120.0370 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1310 119.8580 10.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 119.9560 12.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8800 120.2350 11.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.4290 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 120.7230 10.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1330 119.8050 9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 120.1550 9.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 121.3840 9.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1740 121.9510 9.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3140 123.1360 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3820 124.0810 10.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 123.3820 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1810 122.2700 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5150 121.8830 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.3880 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 119.9250 14.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 119.8190 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.7080 15.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7970 13.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (886) 52_2H42_II260802140919497939600b > (886) CC(C)CC[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (886) -13.9 > (886) 421.53 > (886) 2.08 > (886) 99.0 > (886) 0.586 > (886) 1 > (886) 14 > (886) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497940448a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.4880 121.2900 4.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 121.6630 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5560 122.0380 6.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 121.5670 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.6480 8.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 120.4260 9.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.1920 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 119.9900 11.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0140 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.2230 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.4240 11.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.5930 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8380 119.4410 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 119.6430 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 120.9430 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.3510 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 122.6700 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 123.5400 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 123.1550 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8530 122.0620 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.8500 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.1800 13.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.3290 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 119.8680 14.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.6410 16.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.7880 13.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 121.0410 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8580 122.1200 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 123.4040 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 122.9880 8.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (887) 52_2H42_II260802140919497940448a > (887) CC(=O)C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (887) -13.9 > (887) 405.46 > (887) 3.0 > (887) 111.6 > (887) 0.69 > (887) 0 > (887) 14 > (887) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940638a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.0990 121.6290 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 121.3100 7.0030 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6710 119.9620 7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 119.9870 9.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.8250 9.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0560 119.8430 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 120.0380 11.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.2320 11.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.2200 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8490 120.5170 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 119.4750 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5890 119.7950 9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 121.1140 9.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9330 121.6330 9.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.9110 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1960 123.8530 10.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.2720 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0650 122.1350 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 121.7990 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 120.5150 12.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.1740 13.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.1970 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 120.2560 15.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 120.0760 13.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 122.4300 7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 123.5470 7.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 123.0050 6.4330 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1910 122.9640 7.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 121.5930 5.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3610 121.3020 5.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 30 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (888) 52_2H42_II260802140919497940638a > (888) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC(O)CC1 > (888) -13.9 > (888) 407.47 > (888) 2.79 > (888) 114.8 > (888) 0.615 > (888) 0 > (888) 14 > (888) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497941674b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2290 121.5290 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 122.8880 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 123.9370 6.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3240 122.8180 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 121.5960 7.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 121.4650 6.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3620 120.2580 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6300 119.6220 7.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.5210 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 120.3940 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 120.1400 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 119.9890 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 120.0880 12.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.3290 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.4790 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.6980 11.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.5970 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.8460 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 121.1460 10.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.6000 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8510 122.9000 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 123.7960 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.3280 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.2210 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.9590 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.3650 13.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.5250 14.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.0530 14.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8680 16.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.9100 13.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (889) 52_2H42_II260802140919497941674b > (889) CC(C)Cn1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (889) -13.9 > (889) 403.45 > (889) 2.83 > (889) 112.4 > (889) 0.542 > (889) 0 > (889) 16 > (889) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497944926a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.7980 120.1230 6.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 118.8550 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 119.1880 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.4820 8.0930 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9350 120.2910 9.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.0650 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 119.8820 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 119.9350 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.1720 11.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.3550 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.6100 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.5330 10.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 119.8290 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 121.1550 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.6630 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9300 122.9690 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9960 123.9110 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 123.3480 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.2030 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2370 121.8910 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.1950 12.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.2690 14.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.8190 14.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.6000 15.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.7240 13.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 121.6820 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 121.4740 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 122.8810 6.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 123.8480 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 122.9860 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (890) 52_2H42_II260802140919497944926a > (890) CCC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (890) -13.9 > (890) 407.5 > (890) 2.18 > (890) 99.0 > (890) 0.602 > (890) 1 > (890) 13 > (890) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497945839a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 35.6150 123.5270 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6880 122.3860 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0420 121.5490 8.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3500 122.2650 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 123.6490 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5810 121.7930 4.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 121.3440 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 121.4760 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.4680 8.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3430 119.1190 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.3690 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.2280 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 120.1620 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.2390 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.3950 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.4700 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.6700 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.5470 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.7820 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 121.0870 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.5330 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8560 122.8400 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8790 123.7310 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 123.2890 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.1800 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 121.9330 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.5440 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.1300 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.1920 14.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.1800 15.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 120.1940 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (891) 52_2H42_II260802140919497945839a > (891) CC(=O)C(C)(C)C=CC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (891) -13.9 > (891) 419.49 > (891) 3.58 > (891) 111.6 > (891) 0.612 > (891) 0 > (891) 13 > (891) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946233a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7780 119.8570 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2280 121.0540 7.1910 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1370 122.2740 7.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2030 123.4380 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 122.9290 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 123.5860 6.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 121.5590 6.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 120.7440 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3610 119.8340 7.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6640 118.6700 7.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.5950 8.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.4260 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.1800 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.0030 11.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.0610 12.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.3090 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.4970 11.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.7960 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.7860 11.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 120.1200 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 121.4200 10.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.9580 10.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.2160 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1700 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 123.5350 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 122.4010 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 122.0450 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.4400 13.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 119.8840 14.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 119.8590 15.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.7470 16.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.9000 13.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (892) 52_2H42_II260802140919497946233a > (892) CC1CCC(=O)N1CC(O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (892) -13.9 > (892) 436.47 > (892) 1.22 > (892) 135.1 > (892) 0.547 > (892) 0 > (892) 14 > (892) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949140a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 26.7450 121.2850 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0540 120.7700 7.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0620 119.3400 7.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4670 118.8480 6.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3890 119.6110 6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 119.5030 7.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5710 120.7050 8.3600 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1330 121.9840 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0690 120.4770 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.3060 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9780 120.0840 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 120.0400 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.2150 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.4340 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 120.6060 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 119.4610 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 119.6740 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 120.9760 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 121.3980 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 122.7170 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 123.5930 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 123.1880 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8470 122.0880 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 121.8680 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.1370 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.1980 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.8000 14.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.5510 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.7940 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (893) 52_2H42_II260802140919497949140a > (893) COCC1CC1[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (893) -13.9 > (893) 395.44 > (893) 0.49 > (893) 108.2 > (893) 0.58 > (893) 1 > (893) 13 > (893) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949211b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8070 123.7240 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.8240 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.2680 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7600 122.1530 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1590 121.8970 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 120.6250 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.4190 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 120.4040 9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.5770 8.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 120.3730 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4210 121.5970 6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 122.3610 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 123.2910 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2450 123.7440 7.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7730 123.1570 5.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8260 122.3220 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.1870 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 120.0030 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.0380 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.2480 11.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.2420 13.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.3580 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 119.9220 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 119.7170 15.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.8340 13.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.5010 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.7440 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 121.0580 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6200 121.5080 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 2 0 25 19 1 0 M END > (894) 52_2H42_II260802140919497949211b > (894) Nc1nc2cc(-c3c(CCCc4ccoc4)ccc4c3OCC(=O)N4)ccn2n1 > (894) -13.9 > (894) 389.42 > (894) 3.08 > (894) 107.7 > (894) 0.543 > (894) 0 > (894) 12 > (894) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949563b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.9510 123.0770 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7530 122.1400 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8440 121.6400 8.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5050 121.0630 5.6300 C 0 0 1 0 0 0 0 0 0 0 0 0 33.5490 119.9260 6.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.4700 6.3330 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3920 119.5400 7.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.3170 8.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2790 120.1280 9.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9400 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 119.8230 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 119.9320 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.1580 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.2610 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9340 120.5240 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 119.4390 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6950 119.7250 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 121.0460 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 121.5360 9.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1870 122.8340 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2330 123.7600 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 123.2340 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1260 122.1040 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5000 121.8030 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.2440 13.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.4370 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.9770 14.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.8310 15.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.7970 13.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 121.9460 6.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3570 122.7010 6.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7590 122.1920 4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 31 30 1 1 31 32 1 0 31 2 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (895) 52_2H42_II260802140919497949563b > (895) CC1(C)C2CC(CNc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CC1C2 > (895) -13.9 > (895) 432.53 > (895) 3.79 > (895) 106.6 > (895) 0.579 > (895) 0 > (895) 12 > (895) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497951119a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2790 125.0270 5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6830 123.6820 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6740 123.8750 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4980 122.9650 6.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1790 121.7330 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8140 121.2040 5.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 121.1530 6.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7470 119.7370 6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 119.6780 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.9340 8.3820 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9340 120.6560 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 120.4370 9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 120.1590 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 120.0960 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.3020 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0840 120.5800 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6180 120.7790 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.6550 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 119.8930 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 121.2030 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 121.6460 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 122.9620 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.8570 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 123.4100 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 122.2990 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 122.0490 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.1890 13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.2590 14.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 119.7950 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 119.4980 15.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.7940 13.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 121.9460 7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (896) 52_2H42_II260802140919497951119a > (896) CC(C)NC(=O)N1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (896) -13.9 > (896) 435.49 > (896) 2.22 > (896) 126.9 > (896) 0.579 > (896) 0 > (896) 14 > (896) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497951742a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 35.4060 121.4940 7.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4820 121.2830 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1230 119.8110 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2170 122.1070 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 123.3090 7.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 121.3060 6.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 121.7010 7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.5290 8.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2860 119.2200 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.3630 9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 120.1770 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.0310 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 120.0640 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.2560 12.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 120.4220 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5850 120.6460 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 119.5340 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 119.7930 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 121.1100 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6030 121.5740 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.8840 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.7920 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.3130 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.1930 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 121.9230 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.3490 13.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 119.8870 14.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.8880 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.7980 15.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 119.9320 13.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (897) 52_2H42_II260802140919497951742a > (897) CC(C)C(=O)OCC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (897) -13.9 > (897) 409.45 > (897) 2.61 > (897) 120.8 > (897) 0.621 > (897) 0 > (897) 13 > (897) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952278b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 36.1960 122.0610 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0300 121.1100 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 121.7680 7.2370 N 0 0 1 0 0 0 0 0 0 0 0 0 33.7170 123.2780 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 123.8500 7.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2940 122.9700 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2040 121.5790 7.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5250 120.5220 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 120.3910 9.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.0580 9.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.9320 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1130 12.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.4080 11.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.5440 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.7730 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 119.6660 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 119.9170 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 121.2230 10.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.6850 10.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 122.9860 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9270 123.8830 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 123.4170 10.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.2980 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 122.0320 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.6270 12.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.1520 14.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.0700 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.0090 15.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 120.0040 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 121.1330 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 3 1 M END > (898) 52_2H42_II260802140919497952278b > (898) CC[NH+]1CCCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (898) -13.9 > (898) 407.5 > (898) 1.17 > (898) 99.0 > (898) 0.603 > (898) 1 > (898) 12 > (898) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954452a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.6810 122.4980 3.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7730 122.8730 4.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4620 121.8640 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1530 120.8630 5.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2760 122.0980 6.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 123.4180 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 123.8040 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 122.7750 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1510 121.4060 7.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4930 120.2760 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.1580 9.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.9080 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.7760 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9070 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.1710 12.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.3000 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.5850 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7370 119.5150 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.8290 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.1660 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 121.6850 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 122.9900 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 123.9420 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 123.3630 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.2120 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3420 121.8800 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.2610 13.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.4640 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.9500 14.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7800 15.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.7500 13.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 121.0740 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 32 1 0 32 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (899) 52_2H42_II260802140919497954452a > (899) COC(=O)N1CCCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (899) -13.9 > (899) 436.47 > (899) 2.33 > (899) 124.1 > (899) 0.646 > (899) 0 > (899) 12 > (899) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954565a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.7120 118.4910 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3590 119.7330 5.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 119.8710 6.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4140 121.1220 5.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7210 122.4120 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2500 122.5880 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 121.3480 7.6070 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7690 121.2230 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2950 120.0460 7.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2940 120.1810 8.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 120.1580 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 119.8030 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.7340 11.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.9940 12.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.3130 12.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.3900 11.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5950 120.6750 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5880 119.6090 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 119.9270 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 121.2600 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.7760 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9870 123.0730 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 124.0140 10.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 123.4380 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.2970 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.9710 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.5960 13.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.3080 14.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.1300 15.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.1110 16.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.9430 13.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 1 5 6 1 0 7 6 1 6 7 8 1 0 7 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 3 1 0 16 11 1 0 26 17 2 0 8 4 1 0 31 14 1 0 25 20 1 0 M CHG 2 2 1 10 1 M END > (900) 52_2H42_II260802140919497954565a > (900) C[NH2+]C1C2CCC(C2)C1[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (900) -13.9 > (900) 421.51 > (900) -0.14 > (900) 127.8 > (900) 0.436 > (900) 2 > (900) 17 > (900) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954605a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0800 123.8490 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0180 122.9160 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.3180 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9410 122.1800 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.8780 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 120.5920 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.3380 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.2260 10.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.3840 8.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2180 121.5370 7.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 122.7020 8.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9910 121.2350 6.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 122.2830 6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6680 121.4420 5.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8300 120.2140 4.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 119.9510 6.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0020 119.8820 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6930 120.9000 6.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.9850 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.8400 11.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 119.9480 12.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.1950 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.2490 13.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.4660 14.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 119.9580 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.7780 16.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.7780 13.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 119.5020 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 119.7880 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.1160 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 121.6060 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 12 1 0 27 21 1 0 18 14 1 0 M END > (901) 52_2H42_II260802140919497954605a > (901) Nc1nc2cc(-c3c(CC(=O)N4CC5CC4CO5)ccc4c3OCC(=O)N4)ccn2n1 > (901) -13.9 > (901) 420.43 > (901) 0.85 > (901) 124.1 > (901) 0.644 > (901) 0 > (901) 14 > (901) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954740a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3290 124.8630 5.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8270 123.4650 5.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0630 122.4900 4.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 121.3030 4.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5840 120.9790 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 122.1430 6.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 122.0000 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 123.0760 7.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5980 120.7870 7.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.4540 8.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.2520 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 119.9980 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.8370 11.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.9400 12.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.1930 12.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 120.3450 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 120.5480 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7360 119.4180 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.6490 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 120.9580 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 121.4000 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 122.7150 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0500 123.6040 9.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1920 123.1620 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8240 122.0560 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.8140 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.2480 13.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.4280 14.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.9200 15.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 119.7220 16.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.7570 14.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3540 123.4920 6.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 8 1 M END > (902) 52_2H42_II260802140919497954740a > (902) CC1CCCN(C(=[NH2+])NCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (902) -13.9 > (902) 435.51 > (902) 0.25 > (902) 135.4 > (902) 0.342 > (902) 1 > (902) 15 > (902) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:A823 $$$$ 52_2H42_II260802140919497955092b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 32.3840 123.7620 6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 122.3640 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3510 122.0600 8.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 121.3090 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.8920 6.1570 N 0 0 2 0 0 0 0 0 0 0 0 0 29.7870 121.6170 5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 122.2690 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 121.4250 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 121.0950 7.5590 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2210 119.7820 8.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 119.8990 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 119.5980 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.6880 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.0540 12.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.3240 12.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.2500 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 120.4800 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6140 119.3700 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 119.6310 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 120.9500 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6010 121.4180 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 122.7330 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8270 123.6460 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.1570 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 122.0310 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 121.7570 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.7090 13.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.5070 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.4310 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 120.5500 15.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.1560 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 122.3050 8.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 32 1 0 32 2 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (903) 52_2H42_II260802140919497955092b > (903) CC1(C)C[NH+]2CCCC2(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (903) -13.9 > (903) 433.54 > (903) 1.7 > (903) 99.0 > (903) 0.584 > (903) 1 > (903) 16 > (903) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955852a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.2570 121.6720 7.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 121.3570 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 121.2570 7.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8430 122.5470 8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 119.9700 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 120.0400 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.7520 10.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9960 119.7890 11.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.0850 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.3370 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.3170 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 120.5280 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.4050 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 119.6490 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 120.9620 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 121.4120 10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0280 122.7260 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0650 123.6240 10.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 123.1690 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 122.0550 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.8010 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.6510 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.3960 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.3370 14.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 120.4090 16.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 120.1340 13.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 121.1680 6.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.7990 6.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2820 119.9260 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3450 121.0050 5.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2120 122.2800 5.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1960 122.2550 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 27 1 M END > (904) 52_2H42_II260802140919497955852a > (904) CCC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCOCC1 > (904) -13.9 > (904) 437.52 > (904) 0.94 > (904) 108.2 > (904) 0.548 > (904) 1 > (904) 13 > (904) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956192a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.7130 119.3370 3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0690 120.4240 4.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5980 121.4820 4.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 120.0840 4.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.4980 6.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8640 119.2760 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 119.6990 7.3910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0050 120.4340 6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 121.4330 6.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9760 122.0570 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.8710 8.3690 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0190 120.6040 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.4330 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 120.1740 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.0920 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2660 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.5220 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.6930 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 119.5520 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.7660 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 121.0670 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.4940 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 122.8110 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 123.6880 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.2780 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 122.1740 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 121.9520 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.1490 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.1650 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 119.7730 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.4910 15.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.8090 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 5 1 0 17 12 1 0 27 18 2 0 11 7 1 0 32 15 1 0 26 21 1 0 M CHG 1 11 1 M END > (905) 52_2H42_II260802140919497956192a > (905) CC(=O)OC1CC2CC1C[NH+]2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (905) -13.9 > (905) 435.46 > (905) 0.55 > (905) 125.3 > (905) 0.513 > (905) 1 > (905) 13 > (905) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956281a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.4720 122.0140 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2500 121.8610 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3720 122.7430 5.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 122.1540 7.7960 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5180 123.5760 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8970 121.1900 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 121.1360 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3390 120.2400 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 119.3850 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3800 119.4230 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.3250 8.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.2870 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.0230 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.9520 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.1270 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.3850 12.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.4720 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.7760 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 119.7360 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 120.0610 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.3810 10.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 121.9130 10.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 123.1980 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 124.1550 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.5390 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.3900 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2810 122.0440 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.6240 13.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.1580 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 120.1430 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1340 15.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 120.0740 13.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (906) 52_2H42_II260802140919497956281a > (906) CC(C)[NH+](C)c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (906) -13.9 > (906) 429.5 > (906) 2.53 > (906) 99.0 > (906) 0.463 > (906) 1 > (906) 16 > (906) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956896a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.3130 120.1920 6.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5520 120.9510 7.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4490 122.4750 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 123.1230 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9850 122.3970 7.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8840 122.8000 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6040 122.8530 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.5650 8.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.3380 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.1570 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.9560 11.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 119.9610 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.1690 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3630 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.6240 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 119.5360 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.8290 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 121.1560 10.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.6550 10.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9740 122.9630 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0380 123.8950 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 123.3550 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 122.2130 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 121.9080 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.1740 13.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1260 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.7750 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.5640 15.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.7460 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (907) 52_2H42_II260802140919497956896a > (907) CC(CC1CCC1)[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (907) -13.9 > (907) 393.47 > (907) 2.08 > (907) 111.2 > (907) 0.575 > (907) 1 > (907) 14 > (907) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497957354a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.3720 121.6980 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5450 121.1950 7.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.9920 6.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1410 119.5690 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 119.3570 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.3560 8.1960 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1350 120.0080 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2330 120.1860 9.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.9730 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0510 119.8240 11.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9130 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.1480 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.2810 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 120.5560 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.4810 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 119.7870 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 121.1220 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 121.6310 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1660 122.9360 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2330 123.8810 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 123.3200 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0990 122.1730 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 121.8510 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.2100 13.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.3890 14.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.9120 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 119.7410 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7490 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 121.7890 7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7830 121.9580 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 0 30 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (908) 52_2H42_II260802140919497957354a > (908) COC1CCC(C)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (908) -13.9 > (908) 407.47 > (908) 3.16 > (908) 103.8 > (908) 0.691 > (908) 0 > (908) 13 > (908) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497958459a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.8520 118.8740 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5290 119.7860 7.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.6320 8.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9150 120.5250 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 121.7960 7.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 122.8430 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 123.8690 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2760 123.1000 6.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9550 121.8860 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 121.0230 7.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 120.3860 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 120.0970 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.8560 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 119.9070 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8310 120.1860 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.4220 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8300 120.6690 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8540 119.5780 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.8550 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 121.1740 10.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8560 121.6540 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0590 122.9570 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1040 123.8770 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 123.3670 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.2410 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 121.9510 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.1810 13.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.3010 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.7590 14.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.5000 15.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.6450 13.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (909) 52_2H42_II260802140919497958459a > (909) CCC(CN1CCOC1=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (909) -13.9 > (909) 422.45 > (909) 2.26 > (909) 124.1 > (909) 0.646 > (909) 0 > (909) 15 > (909) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959353a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.2030 121.7360 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 120.5000 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6950 119.7440 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 119.9000 6.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7290 120.1290 8.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.3980 8.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4570 121.8890 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.2610 9.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 119.8710 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 119.7280 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 119.9400 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.2890 12.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.4510 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.7640 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.7780 11.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 120.1260 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 121.4240 11.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.9560 11.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 123.2100 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9990 124.1550 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 123.5210 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.4010 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 122.0440 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.5430 13.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.0850 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.9250 14.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.8400 15.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8120 13.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 119.3830 7.2160 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5970 120.0100 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 118.2000 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8690 118.6650 6.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 32 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 32 1 M END > (910) 52_2H42_II260802140919497959353a > (910) CCCC1CC(C)(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C[NH2+]1 > (910) -13.9 > (910) 435.55 > (910) 2.34 > (910) 111.1 > (910) 0.582 > (910) 1 > (910) 14 > (910) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497959775a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7100 119.5130 4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7640 120.3650 5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.1120 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 121.3680 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9000 121.6310 7.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1120 122.8030 8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 122.0220 6.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.3190 8.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.1670 9.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.9070 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.7460 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.8570 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.1250 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.2810 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.5630 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 119.4900 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 119.7990 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 121.1340 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.6470 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 122.9530 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0410 123.9020 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 123.3310 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.1820 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 121.8570 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 120.1900 13.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.3750 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8490 14.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 119.6550 15.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.6710 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 122.3040 6.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1520 123.7760 6.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 121.6960 5.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 2 0 30 31 1 0 30 32 1 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (911) 52_2H42_II260802140919497959775a > (911) Cc1cc(C(C)(O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)o1 > (911) -13.9 > (911) 433.47 > (911) 2.97 > (911) 127.9 > (911) 0.451 > (911) 0 > (911) 13 > (911) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959876a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1880 119.4570 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7850 120.4930 5.2520 S 0 0 0 0 0 0 0 0 0 0 0 0 33.0490 119.9960 4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 121.1050 5.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6430 120.4760 5.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.0580 6.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 118.8800 7.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 121.1960 8.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1210 120.7940 9.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.6040 9.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0260 120.2690 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.1330 11.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.3210 11.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.6430 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7940 120.8280 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.7080 10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 119.9320 9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 121.2210 10.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.6480 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 122.9430 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9120 123.8150 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.3990 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.3110 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 122.0780 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.1520 12.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.1280 14.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7030 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.3680 15.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.7810 13.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 122.3610 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 123.5200 7.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 122.0290 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 32 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (912) 52_2H42_II260802140919497959876a > (912) CSCC1CC(=O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (912) -13.9 > (912) 451.51 > (912) 2.3 > (912) 128.7 > (912) 0.578 > (912) 0 > (912) 15 > (912) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961112b RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 34.3980 123.2630 6.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 123.1530 6.3940 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2730 121.7800 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 122.5610 6.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0600 121.9480 7.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.5150 8.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9930 120.3720 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.1900 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8930 120.0260 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 120.0450 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.2210 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.3810 10.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.5440 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 119.3960 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.6010 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 120.9000 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.3130 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.6330 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7840 123.5040 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 123.1130 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.0190 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.8040 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.1870 13.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.3640 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9410 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.7460 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.8570 13.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 123.7430 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 1 0 28 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (913) 52_2H42_II260802140919497961112b > (913) CC1CC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (913) -13.9 > (913) 377.45 > (913) 3.29 > (913) 94.5 > (913) 0.727 > (913) 0 > (913) 12 > (913) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962760b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4080 119.2280 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 119.0850 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 120.4370 8.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0140 120.9770 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 122.3570 6.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2330 122.8480 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4320 124.3230 6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 121.9360 5.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7910 120.5840 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8110 120.0870 6.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3670 120.3350 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 120.1020 9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2070 120.0050 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1300 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.3560 11.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.4640 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0280 120.7180 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0950 119.6430 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 119.9270 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 121.2370 9.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0920 121.7210 9.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2560 123.0090 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2920 123.9250 10.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 123.4080 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2050 122.2880 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5850 121.9910 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 120.5390 12.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.0950 14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9970 120.0860 14.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.0490 15.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.0530 13.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (914) 52_2H42_II260802140919497962760b > (914) CCC(c1cc(C)ccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (914) -13.9 > (914) 414.47 > (914) 3.55 > (914) 107.4 > (914) 0.529 > (914) 0 > (914) 15 > (914) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497963050a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.6550 122.5280 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2240 122.0980 5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 121.6860 5.8460 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9880 122.5390 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 122.0390 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.5870 8.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9640 120.3710 9.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 120.2080 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 120.0090 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 119.9860 12.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.1610 12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3590 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.5520 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.4310 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 119.6710 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 120.9790 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.4290 10.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 122.7420 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8620 123.6400 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 123.1810 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 122.0660 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.8140 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.1070 13.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.1880 14.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.7920 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.5670 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.7630 13.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 119.7580 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 120.2590 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 3 1 M END > (915) 52_2H42_II260802140919497963050a > (915) CC[NH+]1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C1 > (915) -13.9 > (915) 389.44 > (915) 1.34 > (915) 99.0 > (915) 0.628 > (915) 1 > (915) 12 > (915) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497964201b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1360 123.9030 9.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0850 122.9770 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 123.3710 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 122.2370 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 121.9450 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.6850 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.4680 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 120.4880 9.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.7170 8.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1790 119.4410 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 119.8590 5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 120.6740 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6420 121.3100 7.0990 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6880 122.8190 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 123.2890 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2540 122.6900 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6170 123.6020 6.8240 S 0 0 0 0 0 0 0 0 0 0 0 0 34.5710 124.7160 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2800 124.4630 6.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 120.2740 9.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0440 120.0430 10.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.0270 12.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.2380 11.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.1940 12.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.1910 14.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.7880 14.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5370 15.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.7730 13.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 119.5990 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.8740 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.1840 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 121.6760 9.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (916) 52_2H42_II260802140919497964201b > (916) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4cscn4)ccc4c3OCC(=O)N4)ccn2n1 > (916) -13.9 > (916) 448.53 > (916) 1.69 > (916) 111.9 > (916) 0.438 > (916) 1 > (916) 13 > (916) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964584c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.9520 118.6910 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0650 119.8590 7.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.0660 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.1340 8.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9840 120.0770 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.6340 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 119.5550 11.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 119.8880 12.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.2520 12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.3100 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.5160 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.4010 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.6550 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 120.9720 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 121.4310 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 122.7450 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9220 123.6520 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 123.1790 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.0590 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2410 121.7920 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.4900 13.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.7270 14.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.1460 14.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 120.0480 16.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.7970 13.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 121.3550 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 122.5860 8.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5920 123.4390 7.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 122.7190 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 121.4080 6.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.3720 5.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M END > (917) 52_2H42_II260802140919497964584c > (917) CC(C)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1nncn1C > (917) -13.9 > (917) 418.46 > (917) 2.23 > (917) 125.2 > (917) 0.52 > (917) 0 > (917) 16 > (917) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964790b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5420 121.0860 4.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 121.5100 5.5640 N 0 0 2 0 0 0 0 0 0 0 0 0 33.0530 121.0890 4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 121.3200 6.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6470 120.1510 6.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.3790 7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0140 120.2590 9.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.0100 9.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8930 119.8790 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 119.9980 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2430 11.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.3640 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.6000 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.5050 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.7890 10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.1160 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 121.6130 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 122.9190 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0010 123.8480 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 123.3110 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.1820 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 121.8860 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.3150 12.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.4770 14.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 120.0050 14.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.8330 15.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.8400 13.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 122.4550 6.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 123.4740 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3960 123.0000 6.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1660 123.0460 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0610 123.9120 4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 30 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 2 1 M END > (918) 52_2H42_II260802140919497964790b > (918) C[NH+]1CC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)OCC1(C)C > (918) -13.9 > (918) 437.52 > (918) 0.93 > (918) 108.2 > (918) 0.561 > (918) 1 > (918) 12 > (918) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965439a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.4880 121.9220 5.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 122.2050 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 122.5910 7.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3160 123.8810 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 121.4460 7.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 121.3230 6.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 120.2690 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 119.6980 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.4490 8.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9470 120.2380 9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.9840 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 119.7890 11.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 119.8780 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.1630 12.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.3470 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.6920 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 119.6590 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 120.0170 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 121.3620 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 121.9220 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0680 123.2130 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 124.1940 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 123.5420 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 122.3720 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.9940 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.2320 13.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.3330 14.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.8150 14.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 119.5990 15.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.6640 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (919) 52_2H42_II260802140919497965439a > (919) CCC(C)n1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (919) -13.9 > (919) 403.45 > (919) 3.14 > (919) 112.4 > (919) 0.541 > (919) 0 > (919) 14 > (919) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966312a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9100 122.1240 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9510 122.9360 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 123.3570 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3930 122.8920 7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 121.6700 7.0550 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6930 120.8580 6.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 119.6220 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 118.7510 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4000 119.5380 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0270 120.7860 8.0670 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7050 120.5420 9.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 120.2890 9.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 120.0600 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.0640 11.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.2960 11.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.5400 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 120.7640 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5220 119.6520 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 119.9150 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7590 121.2350 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4980 121.7030 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 123.0180 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7200 123.9300 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 123.4390 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 122.3140 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0350 122.0420 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.3300 12.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 119.9250 14.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 119.7990 14.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.6270 15.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.8480 13.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (920) 52_2H42_II260802140919497966312a > (920) CCCCC1CCCC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (920) -13.9 > (920) 421.53 > (920) 2.57 > (920) 99.0 > (920) 0.588 > (920) 1 > (920) 13 > (920) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966569a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.4140 124.7180 5.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3330 124.1370 6.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5770 123.1730 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7030 122.7800 7.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 122.6230 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 121.3060 7.3040 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3820 121.4360 5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 121.0760 5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5490 119.7040 6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 119.3710 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.6310 8.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1460 120.3760 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 120.0850 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 119.8440 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 119.8960 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.1780 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 120.4130 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8430 120.6730 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 119.6060 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5350 119.9070 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 121.2290 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 121.7530 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1380 123.0520 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 124.0030 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 123.4160 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 122.2630 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 121.9390 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.1750 13.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.2620 14.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.7310 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.4620 15.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 119.6300 13.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (921) 52_2H42_II260802140919497966569a > (921) CNC(=O)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (921) -13.9 > (921) 436.5 > (921) 0.17 > (921) 128.1 > (921) 0.462 > (921) 1 > (921) 14 > (921) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497971968a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.8620 123.3750 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4890 123.4250 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 122.2420 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 122.0810 6.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2970 120.8680 6.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6090 120.2160 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0800 118.8470 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0000 118.0090 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 121.0670 7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 120.7320 9.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 120.2950 9.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 119.9750 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.0880 11.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.5250 11.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.8560 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 121.3330 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 122.7530 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 123.1330 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 122.1740 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 122.3480 10.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3600 121.1070 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0880 120.7500 9.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3030 120.1320 9.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 120.8120 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 120.4080 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.7040 12.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.0600 14.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.8020 14.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.5620 15.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.7870 13.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (922) 52_2H42_II260802140919497971968a > (922) CCc1c[nH]c(CC)c1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (922) -13.9 > (922) 402.46 > (922) 3.43 > (922) 110.3 > (922) 0.484 > (922) 0 > (922) 14 > (922) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972292a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.2500 121.9530 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 122.7830 6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3740 123.5520 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0470 123.3080 6.3800 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7760 121.8380 6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 121.5530 5.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 121.7310 7.2400 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4580 120.3860 7.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 120.2890 9.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 120.1030 9.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 119.9990 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.0880 11.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.2840 11.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.3850 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 120.5960 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5080 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 119.7900 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.1080 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.6240 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 122.9200 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0290 123.8660 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 123.3180 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.1650 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2870 121.8590 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.3190 12.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.5450 14.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 120.0950 14.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.9220 15.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.9480 13.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1730 122.8710 8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 123.9030 7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 0 31 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 2 2 1 7 1 M END > (923) 52_2H42_II260802140919497972292a > (923) C[NH2+]CC1CC[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (923) -13.9 > (923) 423.52 > (923) -0.7 > (923) 115.6 > (923) 0.433 > (923) 2 > (923) 13 > (923) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972668a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8570 117.9210 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6220 119.1660 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1610 5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 121.3480 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 122.2310 5.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0700 121.4130 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 122.6670 8.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1930 122.7760 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 123.9490 7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.3310 8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 120.2070 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9450 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1250 119.8070 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 119.9350 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.1940 12.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.3280 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 120.5850 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9900 119.4960 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6950 119.7840 10.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 121.1120 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 121.6050 9.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2230 122.9120 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2810 123.8440 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4990 123.3110 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1530 122.1740 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5250 121.8710 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.2670 13.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.4490 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9520 14.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.7770 15.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 119.7720 13.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 119.2030 7.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (924) 52_2H42_II260802140919497972668a > (924) Cc1cc(=O)c(C(C)C)c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (924) -13.9 > (924) 431.45 > (924) 3.36 > (924) 124.8 > (924) 0.509 > (924) 0 > (924) 14 > (924) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972710a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8750 123.7330 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 122.8280 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 123.2650 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 122.1470 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.8840 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.6100 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.3910 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.3900 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.5830 8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 122.0420 7.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4170 122.2340 6.7770 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5230 123.2410 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 122.7640 6.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3570 121.2840 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1490 120.4430 5.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 121.0040 6.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.1690 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.9650 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9840 12.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.1990 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.1830 13.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.2590 14.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.8280 14.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6090 15.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.7610 13.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 119.4940 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 119.7440 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.0600 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 121.5170 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M END > (925) 52_2H42_II260802140919497972710a > (925) Nc1nc2cc(-c3c(CCC4CCC(=O)O4)ccc4c3OCC(=O)N4)ccn2n1 > (925) -13.9 > (925) 393.4 > (925) 1.95 > (925) 120.8 > (925) 0.65 > (925) 0 > (925) 12 > (925) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972972a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0250 119.3580 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 119.8920 7.4110 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4470 120.7310 8.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9700 120.4990 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.3460 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 120.1250 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0710 12.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.2410 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.4610 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.6440 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.5080 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 119.7340 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.0400 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6600 121.4780 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.7950 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 123.6790 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.2500 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 122.1410 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.9070 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.1560 13.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.2120 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.8180 14.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.5630 15.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.8230 13.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.6510 6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 121.9690 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2620 122.3620 5.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0560 121.2800 5.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4120 121.3100 5.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4400 121.6200 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5240 122.2840 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4530 120.2350 6.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 28 32 1 0 9 4 1 0 19 10 2 0 32 25 2 0 24 7 1 0 18 13 1 0 M CHG 1 3 1 M END > (926) 52_2H42_II260802140919497972972a > (926) CC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cnn(C(C)C)c1 > (926) -13.9 > (926) 433.5 > (926) 2.04 > (926) 129.0 > (926) 0.413 > (926) 1 > (926) 14 > (926) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973963b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.5490 120.3350 9.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 120.7140 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6690 119.7560 9.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 120.4570 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0070 120.0740 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9500 121.0190 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.5550 11.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 120.2320 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3430 8.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 119.5090 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 120.3630 6.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0210 119.9970 6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6720 121.3360 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0100 121.6370 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3890 122.9830 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4390 123.9990 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0930 123.6850 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 122.3500 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 121.8140 7.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.7880 10.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 119.6790 11.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.0010 12.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.4360 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 120.7960 13.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.4680 14.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 120.1570 15.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.0880 16.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.9020 13.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 122.4400 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3350 122.7990 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 121.8190 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 121.9680 9.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 18 13 1 0 M CHG 1 19 1 M END > (927) 52_2H42_II260802140919497973963b > (927) Nc1nc2cc(-c3c(CCC4Cc5ccccc5[NH2+]4)ccc4c3OCC(=O)N4)ccn2n1 > (927) -13.9 > (927) 427.49 > (927) 2.06 > (927) 111.1 > (927) 0.432 > (927) 1 > (927) 13 > (927) A:H613;A:N661;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974003a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.3760 123.5020 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3430 122.8080 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2430 121.3060 7.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7120 120.8130 6.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 119.5020 6.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 118.6050 5.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 119.4520 7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.6970 8.3950 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8110 120.4320 9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.1890 9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 119.9570 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 119.9740 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 120.2140 12.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.4350 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 120.6700 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5840 119.5700 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 119.8360 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 121.1510 10.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5730 121.6230 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 122.9260 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8080 123.8390 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 123.3450 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 122.2230 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 121.9420 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1950 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.2380 14.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.7840 14.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.5400 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7240 13.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (928) 52_2H42_II260802140919497974003a > (928) C=CC1CC(=O)OC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (928) -13.9 > (928) 391.39 > (928) 2.1 > (928) 120.8 > (928) 0.518 > (928) 0 > (928) 16 > (928) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497976082a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8210 123.6400 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.7430 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.1900 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 122.0770 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 121.8240 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.5540 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.3500 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.2840 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.4270 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4360 120.6950 7.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.4390 6.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 33.0770 120.4650 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 121.7190 5.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 121.8490 6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 123.2260 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4510 123.8210 6.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 122.9950 5.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 120.1220 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 119.9910 10.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0400 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2220 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.2300 13.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.4420 14.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.0060 14.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.8350 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.8830 13.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.4310 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.6720 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 120.9830 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 121.4310 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 2 0 26 20 1 0 17 13 1 0 M END > (929) 52_2H42_II260802140919497976082a > (929) Nc1nc2cc(-c3c(Cc4scc5c4CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (929) -13.9 > (929) 417.49 > (929) 3.45 > (929) 94.5 > (929) 0.532 > (929) 0 > (929) 14 > (929) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497977800a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.7550 119.8350 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.9780 8.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4390 122.2000 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 121.8590 6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2890 122.9280 6.0650 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9070 123.5450 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 124.4370 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8050 123.5480 5.5080 S 0 0 0 0 0 0 0 0 0 0 0 0 36.9590 122.8330 6.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8760 124.4260 4.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4750 122.3800 5.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 120.6980 9.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 120.4430 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 120.1490 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.1070 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.3460 11.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.6300 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.8240 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 119.6990 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.9320 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 121.2370 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 121.6770 10.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 122.9840 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0030 123.8720 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 123.4370 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 122.3330 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3700 122.0900 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.2510 12.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.2790 14.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.8030 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5040 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 119.7940 13.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (930) 52_2H42_II260802140919497977800a > (930) CN(CCC1CCS(=O)(=O)C1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (930) -13.9 > (930) 456.53 > (930) 1.57 > (930) 131.9 > (930) 0.591 > (930) 0 > (930) 13 > (930) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497977862a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0930 123.5570 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 122.6700 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.0460 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 121.9630 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4100 121.6750 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9040 120.4550 10.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.2110 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2470 120.0350 9.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 120.1250 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9280 121.4610 7.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8310 122.7020 8.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6380 123.4150 7.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 123.5870 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 123.0800 6.3600 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9730 123.4250 5.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 122.3580 5.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5830 121.5800 4.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.8730 5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 121.5740 6.4880 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6080 119.8360 9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 119.7710 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1820 119.9290 11.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.1530 11.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.2690 12.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.5380 14.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.0670 14.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 119.9560 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8390 13.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0210 119.4180 9.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 119.6900 9.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 120.9510 9.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 121.4180 9.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 6 11 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 19 18 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 19 14 1 0 M END > (931) 52_2H42_II260802140919497977862a > (931) Nc1nc2cc(-c3c(CC4C(O)CC5CCCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (931) -13.9 > (931) 433.51 > (931) 3.04 > (931) 114.8 > (931) 0.585 > (931) 0 > (931) 12 > (931) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497979336a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.9020 123.8100 10.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 122.8920 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 123.3090 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 122.1790 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1310 121.9030 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.6290 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.4130 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 120.2790 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.3500 8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 121.7550 8.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 122.1120 6.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 123.2520 7.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0310 123.9400 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2900 123.3580 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7740 122.1100 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 121.7920 7.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2610 120.1040 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 120.0470 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 120.1620 12.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.3420 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 120.5150 13.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.1620 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 120.1710 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 120.1650 16.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 120.1240 13.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.5190 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 119.7820 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 121.1020 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 121.5780 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 1 0 16 15 1 1 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 16 12 1 0 M CHG 1 10 1 M END > (932) 52_2H42_II260802140919497979336a > (932) Nc1nc2cc(-c3c(C[NH2+]C4C5CCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (932) -13.9 > (932) 391.46 > (932) 1.17 > (932) 111.1 > (932) 0.618 > (932) 1 > (932) 13 > (932) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981580a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9460 123.7180 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 122.8370 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 123.2820 10.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 122.1900 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 121.9440 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8040 120.6920 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.4950 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1520 120.5700 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.8300 8.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 122.2750 7.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5310 122.3810 6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 121.4210 6.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 120.2390 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 119.7980 5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6870 120.7360 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7950 121.7260 6.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 120.3850 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 120.1290 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 120.0690 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7810 120.2550 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.1630 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.2250 14.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.8020 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 119.5370 15.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.7990 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9080 119.5850 10.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 119.8200 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 121.1100 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 121.5480 10.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (933) 52_2H42_II260802140919497981580a > (933) Nc1nc2cc(-c3c(CCCc4ccco4)ccc4c3OCC(=O)N4)ccn2n1 > (933) -13.9 > (933) 389.42 > (933) 3.08 > (933) 107.7 > (933) 0.543 > (933) 0 > (933) 13 > (933) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497982683a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7090 124.7400 5.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2520 124.1180 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 123.6950 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 122.6410 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 121.7560 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 122.0080 6.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 121.2560 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3230 121.5420 4.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1960 120.2240 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6760 119.9680 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.7440 8.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1790 120.4740 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.9480 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.6840 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.9290 12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.4370 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.7120 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9900 121.2460 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 122.6850 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4400 123.1100 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 122.1850 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 122.4080 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6160 121.1780 10.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3380 120.8640 9.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5150 120.1680 10.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 120.8080 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9840 120.3550 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.7370 13.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.1630 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.8250 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.6320 15.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 119.6800 13.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (934) 52_2H42_II260802140919497982683a > (934) CCCCc1nc(N)ccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (934) -13.9 > (934) 429.48 > (934) 3.3 > (934) 133.4 > (934) 0.443 > (934) 0 > (934) 12 > (934) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497983523a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.9710 121.0120 6.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1910 121.8420 6.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 121.4490 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 120.1660 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 120.1650 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.9110 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8360 119.8870 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.0980 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.3350 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.3750 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 120.6210 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 119.5310 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.8190 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 121.1480 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6970 121.6520 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.9600 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 123.8960 9.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.3490 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 122.2070 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.9040 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.6010 13.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.2230 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.2080 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 120.2380 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 120.0930 13.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5450 121.1640 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 122.1320 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 123.2990 7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1160 122.6210 8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 2 1 M END > (935) 52_2H42_II260802140919497983523a > (935) C[NH2+]C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (935) -13.9 > (935) 393.47 > (935) 1.36 > (935) 111.2 > (935) 0.62 > (935) 1 > (935) 13 > (935) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497983662b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1720 123.8150 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 122.8830 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.2770 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 122.1380 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4520 121.8370 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 120.5510 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.3140 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1750 120.2240 9.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.4100 8.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5730 119.7890 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.8010 5.8710 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6840 122.2280 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 122.7020 6.9900 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5860 124.0330 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3800 123.2570 5.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0960 121.9590 6.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4880 120.7840 5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.9910 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 119.8380 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 119.9310 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.1720 11.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.2140 12.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.4130 14.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.9170 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.7260 15.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.7560 13.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8890 119.4600 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 119.7480 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 121.0770 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 121.5750 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 16 15 1 6 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 16 13 1 0 M CHG 1 11 1 M END > (936) 52_2H42_II260802140919497983662b > (936) Nc1nc2cc(-c3c(CC[NH+]4CC5CCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (936) -13.9 > (936) 405.48 > (936) 0.78 > (936) 99.0 > (936) 0.596 > (936) 1 > (936) 14 > (936) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497985392a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.6910 121.2720 8.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3910 122.3560 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4370 122.8460 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2070 123.8420 5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9290 124.3610 5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 123.8790 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 122.8710 7.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 122.3970 8.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 121.2200 7.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1250 120.4050 6.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.3510 8.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.2400 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 119.9620 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.8470 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 119.9880 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2500 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.3860 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.6590 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.5760 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 119.8770 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 121.2110 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 121.7150 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9420 123.0220 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0090 123.9630 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 123.4100 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 122.2660 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 121.9510 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.4330 13.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.0250 14.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.9420 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.8740 15.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.8840 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (937) 52_2H42_II260802140919497985392a > (937) Cc1ccccc1CC(O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (937) -13.9 > (937) 429.48 > (937) 2.76 > (937) 114.8 > (937) 0.449 > (937) 0 > (937) 12 > (937) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497987273a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.0360 122.1070 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 122.6090 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1590 124.0130 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5470 122.6310 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 121.4630 7.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 121.2180 6.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 120.0770 6.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 119.5820 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.4330 8.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9710 120.3040 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.0770 9.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.9240 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9970 12.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2160 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.3690 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.5800 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 119.4610 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 119.7090 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9640 121.0230 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 121.4800 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 122.7930 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.6960 10.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 123.2320 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 122.1140 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2190 121.8540 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.2360 13.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.3810 14.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.9360 14.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.7490 15.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.8160 13.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (938) 52_2H42_II260802140919497987273a > (938) CC(C)Cn1cncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (938) -13.9 > (938) 403.45 > (938) 2.83 > (938) 112.4 > (938) 0.542 > (938) 0 > (938) 13 > (938) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497987307a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.2090 123.9160 10.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.9630 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 123.3300 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 122.1780 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4320 121.8410 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.5450 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.2490 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 120.1470 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.3150 8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 119.4260 7.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.0230 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 121.2720 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 121.4440 7.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5890 122.6820 7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6680 123.9140 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 123.1090 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.8970 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0080 119.7310 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.8380 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.1010 12.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.1780 13.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.3340 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.8280 14.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.6410 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.6570 13.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8340 119.4830 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5390 119.8040 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.1390 10.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 121.6630 10.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (939) 52_2H42_II260802140919497987307a > (939) Nc1nc2cc(-c3c(-c4cccn4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (939) -13.9 > (939) 386.42 > (939) 3.11 > (939) 99.5 > (939) 0.564 > (939) 0 > (939) 14 > (939) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988189a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1750 123.8290 10.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 122.8970 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.2960 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 122.1600 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 121.8550 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8180 120.5690 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.3080 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1220 120.2330 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.4600 8.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 120.0760 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 121.3260 6.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3480 122.5920 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 123.8640 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 123.9060 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9940 122.6910 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 121.4770 6.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 119.9950 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 119.7920 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.8490 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.1070 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.1220 13.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.2690 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 119.7510 14.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.5200 15.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 119.6230 13.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.4820 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 119.7710 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 121.0980 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8910 121.5890 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M END > (940) 52_2H42_II260802140919497988189a > (940) Nc1nc2cc(-c3c(OCC4CC=CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (940) -13.9 > (940) 391.43 > (940) 3.04 > (940) 103.8 > (940) 0.663 > (940) 0 > (940) 12 > (940) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988557a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2120 123.7880 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1780 122.8780 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 123.2700 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 122.1540 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5190 121.8590 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9730 120.6090 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.3580 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3400 120.3320 9.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.5680 7.6040 S 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 119.3700 7.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 121.8500 7.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 120.6480 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 121.9080 5.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8090 122.1340 5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 123.1980 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7830 124.4660 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3900 124.4420 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0500 122.9310 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 123.2730 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0740 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1720 119.8450 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.8710 11.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.1230 11.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.0990 12.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.1660 14.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.6840 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.4300 15.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.6140 13.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0270 119.5460 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 119.8250 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 121.1180 10.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 121.6050 9.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 13 1 0 28 22 1 0 18 15 1 0 M END > (941) 52_2H42_II260802140919497988557a > (941) Nc1nc2cc(-c3c(S(=O)(=O)CC4CC5(CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (941) -13.9 > (941) 453.52 > (941) 2.66 > (941) 128.7 > (941) 0.621 > (941) 0 > (941) 13 > (941) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497988925a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1490 123.9800 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0750 123.0260 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 123.3960 10.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 122.2420 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.9070 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.6100 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 120.3230 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.2180 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.3780 8.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 119.4950 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6470 120.1740 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 121.4020 6.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 121.5080 7.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 122.7440 7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 123.0900 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6220 123.9140 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.9610 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.7870 11.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 119.8820 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.1510 12.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.2040 13.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.3650 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.8440 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.6380 15.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.6830 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.5440 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 119.8630 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 121.2000 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 121.7230 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (942) 52_2H42_II260802140919497988925a > (942) Nc1nc2cc(-c3c(-c4ccnn4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (942) -13.9 > (942) 387.4 > (942) 2.51 > (942) 112.4 > (942) 0.559 > (942) 0 > (942) 14 > (942) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497990358a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.0900 124.0310 10.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 123.0850 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.4680 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.3200 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.9990 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.7050 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.4270 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 120.3540 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.5370 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 119.5320 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3870 119.9560 6.0230 S 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 121.4960 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 121.6790 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4160 122.9900 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 123.0710 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 123.8530 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.0900 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.8890 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 119.9620 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2290 12.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2560 13.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.3970 14.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.8740 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.6440 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.7370 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 119.6280 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.9340 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 121.2690 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 121.7780 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (943) 52_2H42_II260802140919497990358a > (943) Nc1nc2cc(-c3c(-c4cscc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (943) -13.9 > (943) 403.47 > (943) 3.92 > (943) 94.5 > (943) 0.541 > (943) 0 > (943) 14 > (943) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991391b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9980 123.8240 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 122.8990 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.3040 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 122.1710 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 121.8780 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.5920 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 120.3400 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 120.1240 9.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.1330 8.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 121.5210 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1580 121.7190 6.3300 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0180 120.4900 6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1520 120.8780 5.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0590 121.8160 5.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 122.7290 6.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2530 124.0190 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2910 124.3380 5.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7160 124.0530 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 123.0070 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.8750 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.8580 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0760 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.3150 12.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5910 13.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.1900 14.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 120.1920 14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.2330 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 120.0790 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.4980 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.7800 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 121.1060 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.5900 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 16 17 1 0 17 18 1 0 15 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 18 16 1 0 M CHG 1 11 1 M END > (944) 52_2H42_II260802140919497991391b > (944) Nc1nc2cc(-c3c(CC[NH+]4CCOC(C5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (944) -13.9 > (944) 435.51 > (944) 0.55 > (944) 108.2 > (944) 0.54 > (944) 1 > (944) 15 > (944) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497993030a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.8300 121.5110 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 121.7410 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 123.1120 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 121.6700 5.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 120.2720 5.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 119.5750 6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 118.3920 6.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1630 120.5450 7.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2910 120.9660 8.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.7000 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.4390 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7810 120.1240 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 120.0550 12.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.2840 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.5980 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.7770 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6230 119.6350 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 119.8490 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8140 121.1510 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5330 121.5720 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 122.8900 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6770 123.7680 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 123.3610 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 122.2630 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0600 122.0390 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1520 13.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.1680 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 119.6930 14.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.3670 15.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.7170 13.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (945) 52_2H42_II260802140919497993030a > (945) CC1(C)CNC(=O)C1Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (945) -13.9 > (945) 408.42 > (945) 1.21 > (945) 132.9 > (945) 0.593 > (945) 0 > (945) 14 > (945) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994385a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.3210 119.9580 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3680 121.1020 7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8180 122.3990 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8620 123.3660 7.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5630 123.1010 6.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 121.8100 6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 121.5030 6.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 122.6290 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 120.2130 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.3640 8.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.2920 9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 120.0960 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 120.0350 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.1640 12.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.3650 11.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0470 120.4370 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 120.6820 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6240 119.5790 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 119.8500 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 121.1730 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6160 121.6520 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 122.9640 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8490 123.8850 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 123.3810 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7680 122.2510 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 121.9650 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5550 13.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.1430 14.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.1610 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.1490 15.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 120.1200 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0740 120.8020 6.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (946) 52_2H42_II260802140919497994385a > (946) Cc1ccnc(N(C)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (946) -13.9 > (946) 430.47 > (946) 2.09 > (946) 123.6 > (946) 0.493 > (946) 0 > (946) 13 > (946) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497995427a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9200 123.7720 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.8660 10.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.3020 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 122.1850 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.9200 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6460 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.4270 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.2670 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.3120 8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 119.3170 7.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5530 119.8370 6.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 121.0920 6.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 121.3800 7.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 122.6740 7.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 122.8230 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6510 122.0130 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6280 123.4850 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 120.0230 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.9690 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.1380 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.3620 12.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.5830 13.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.1490 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 120.1610 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.1610 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.1020 13.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5320 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 119.7840 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.0990 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 121.5560 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (947) 52_2H42_II260802140919497995427a > (947) Nc1nc2cc(-c3c(-c4ncnn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (947) -13.9 > (947) 402.42 > (947) 1.98 > (947) 125.3 > (947) 0.535 > (947) 0 > (947) 14 > (947) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996252a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8150 123.7580 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 122.8720 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.3280 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 122.2240 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.9880 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.7220 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 120.5340 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9910 120.6710 9.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 121.0130 8.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7280 121.5150 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 122.7410 7.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6330 123.6430 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3440 122.4140 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 119.9360 7.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 118.6870 7.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0350 118.1010 6.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9710 118.9620 6.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 120.0610 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 120.4710 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 120.1530 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 120.0350 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.2250 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.0620 13.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.0870 14.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 119.6480 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 119.3260 15.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.7010 13.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5920 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.8180 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.1220 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.5560 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 10 1 0 18 14 1 0 27 21 1 0 M END > (948) 52_2H42_II260802140919497996252a > (948) Nc1nc2cc(-c3c(C(C4CCC4)n4ccnc4)ccc4c3OCC(=O)N4)ccn2n1 > (948) -13.9 > (948) 415.46 > (948) 2.9 > (948) 112.4 > (948) 0.53 > (948) 0 > (948) 15 > (948) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996421a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8210 118.6530 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 119.5620 7.1990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6690 120.2300 6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1610 120.0040 5.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8330 119.5990 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2130 119.4370 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8870 119.7070 5.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1480 120.1270 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7970 120.2640 4.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.5970 8.1950 N 0 0 2 0 0 0 0 0 0 0 0 0 30.5370 122.0380 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 120.4360 9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 120.2650 9.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 120.1190 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.1470 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3280 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.4820 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.7190 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7020 119.6130 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 119.8830 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.2050 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.6760 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 122.9890 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9090 123.9030 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.4060 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.2800 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 122.0010 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.4210 13.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 119.9850 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.9880 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.9070 15.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.0240 13.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 10 1 M END > (949) 52_2H42_II260802140919497996421a > (949) CC(Cc1ccccn1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (949) -13.9 > (949) 430.49 > (949) 1.48 > (949) 111.9 > (949) 0.442 > (949) 1 > (949) 13 > (949) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497996536a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8780 123.8640 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 122.9420 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 123.3580 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 122.2280 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 121.9420 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6220 120.6580 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.4080 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.3640 9.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.5690 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6540 119.7090 7.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3720 120.2460 6.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 121.4320 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 121.6960 7.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1720 122.9520 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 122.9720 7.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1230 123.8920 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7560 122.6270 5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 121.7970 6.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 120.1540 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 119.9580 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.9930 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.2190 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.2140 13.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3940 14.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.8970 14.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.6770 15.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.7790 13.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6510 119.5580 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 119.8310 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 121.1550 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 121.6300 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 15 1 0 27 21 1 0 M END > (950) 52_2H42_II260802140919497996536a > (950) Nc1nc2cc(-c3c(-c4nncn4CC4CCO4)ccc4c3OCC(=O)N4)ccn2n1 > (950) -13.9 > (950) 418.42 > (950) 1.36 > (950) 134.5 > (950) 0.507 > (950) 0 > (950) 13 > (950) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497997784a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.6440 119.7780 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 120.6780 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 121.1930 6.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5840 122.0290 4.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 122.0890 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 121.8030 7.7560 N 0 0 1 0 0 0 0 0 0 0 0 0 29.8950 121.9920 6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.8740 5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4780 120.1410 5.9240 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2520 119.4090 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.3960 8.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2300 120.2980 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 120.1250 10.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 120.0500 11.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 120.1500 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.3400 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.4250 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.6770 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9200 119.5810 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6130 119.8630 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.1890 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9430 121.6790 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 122.9900 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 123.9200 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 123.3900 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0950 122.2540 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4820 121.9590 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 120.5140 13.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.1030 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 120.1240 14.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.1090 15.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 120.0970 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 3 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 17 12 1 0 27 18 2 0 11 6 1 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (951) 52_2H42_II260802140919497997784a > (951) C=CC1(O)C[NH+]2CCC1CC2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (951) -13.9 > (951) 433.49 > (951) 0.58 > (951) 119.2 > (951) 0.449 > (951) 1 > (951) 15 > (951) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999524a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.9920 122.1090 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1040 121.6680 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3520 122.8590 8.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.3870 8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 120.2440 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.9730 9.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.8290 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 119.9500 12.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.1970 11.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.3310 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5330 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 119.4180 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 119.6590 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 120.9650 10.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8510 121.4100 10.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 122.7160 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0080 123.6090 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 123.1610 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 122.0530 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.8010 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 120.2530 12.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.4220 14.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.9480 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.7770 15.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 119.7840 13.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 121.3280 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 120.2440 5.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7170 120.1340 4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 121.3160 5.4940 S 0 0 0 0 0 0 0 0 0 0 0 0 33.6030 121.9740 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 2 0 25 8 1 0 19 14 1 0 M END > (952) 52_2H42_II260802140919497999524a > (952) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccsc1 > (952) -13.9 > (952) 419.51 > (952) 3.89 > (952) 94.5 > (952) 0.523 > (952) 0 > (952) 13 > (952) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315100851a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.9140 121.9930 16.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 121.0100 16.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.2880 15.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6540 120.8270 14.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.4960 12.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1870 120.6370 11.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6000 120.3840 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.6360 9.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0590 121.1300 8.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9500 121.3850 7.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 121.0620 8.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3820 120.5380 9.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 120.0470 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1410 120.8070 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 120.8380 8.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5940 121.4610 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 119.9520 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.8790 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 119.6270 10.8050 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1140 118.2660 11.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9870 118.5250 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7890 119.3260 9.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0650 120.5960 8.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 121.2250 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9750 122.3390 7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5610 123.3720 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1880 122.3880 7.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2300 121.2980 8.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 120.1480 12.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.1490 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 120.3370 14.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 120.4430 15.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 6 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 22 19 1 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (953) 52_2H42_II2608021428031315100851a > (953) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCC3c3cc(C)no3)c2NC1=O > (953) -13.9 > (953) 434.52 > (953) 2.69 > (953) 98.8 > (953) 0.658 > (953) 1 > (953) 16 > (953) A:HOH86;A:Y612;A:H613;A:N661;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315109846a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.0690 122.1820 15.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.9760 15.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.1890 14.7140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8360 120.8870 13.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.5390 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 120.8280 11.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2200 120.5330 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4370 120.7730 8.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 121.3020 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 121.3970 6.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 120.9300 7.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 120.5630 8.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 120.0640 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6720 120.4330 9.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4590 120.1450 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 120.9610 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5100 120.0000 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 119.7270 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5940 119.1670 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5810 119.7710 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9770 118.7770 10.0550 S 0 0 0 0 0 0 0 0 0 0 0 0 35.1510 117.6040 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8430 116.3300 11.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9080 115.2200 11.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3800 113.7890 11.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4160 114.2340 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 117.9110 11.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 119.9770 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.6960 13.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 119.8750 14.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.6970 15.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 22 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 26 24 1 0 M CHG 1 14 1 M END > (954) 52_2H42_II2608021428031315109846a > (954) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3csc(CC4CC4)n3)c2NC1=O > (954) -13.9 > (954) 436.56 > (954) 2.81 > (954) 85.7 > (954) 0.644 > (954) 1 > (954) 14 > (954) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315115698a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6080 122.0510 16.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4500 120.5460 16.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.0050 15.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4250 120.7180 14.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0360 120.5220 12.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2500 120.7560 11.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.6500 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0120 120.9020 9.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6130 120.8220 9.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 121.0940 7.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 121.3230 7.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5110 121.2260 7.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 121.3980 7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 122.0840 6.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8220 121.5210 5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 121.6970 5.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1610 120.2980 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 120.0650 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4260 119.7200 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6930 119.2220 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1640 120.3150 8.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5730 121.2130 8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 122.2770 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2010 123.2740 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6600 124.3280 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0030 124.3940 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8910 123.4060 6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4340 122.3480 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5850 121.1540 7.5360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31.3910 120.1850 12.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.0320 13.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5880 120.0750 15.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.0870 16.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (955) 52_2H42_II2608021428031315115698a > (955) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCC#Cc3ccccc3Cl)c2NC1=O > (955) -13.9 > (955) 461.97 > (955) 3.37 > (955) 72.8 > (955) 0.585 > (955) 1 > (955) 18 > (955) A:HOH86;A:Y612;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021428031315130048a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 35.8780 113.0410 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2790 113.9860 11.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7930 114.7670 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2000 115.7120 12.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9330 117.0340 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 118.1120 11.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4520 119.4310 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 119.8520 11.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2000 120.0520 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.4660 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0690 120.6870 9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3740 120.4230 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 120.7320 6.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4120 121.1730 7.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 121.1740 9.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 121.5820 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6840 122.3640 9.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 121.7320 8.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 121.6540 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3370 120.6940 11.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 120.4890 12.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4610 120.0880 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 119.9930 13.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 120.1860 15.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.2210 16.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.2250 15.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7120 120.9820 16.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2310 122.3930 16.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 120.7780 13.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 3 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 22 8 1 0 15 11 2 0 29 21 1 0 19 14 1 0 M CHG 1 17 1 M END > (956) 52_2H42_II2608021428031315130048a > (956) CC#CCC#CCc1cc(-c2cnn3c2C[NH2+]CC3)cc2c1NC(=O)[C@@H](CC)O2 > (956) -13.9 > (956) 389.48 > (956) 1.7 > (956) 72.8 > (956) 0.785 > (956) 1 > (956) 18 > (956) A:HOH86;A:Y612;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:F787;A:D803;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131513347a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.4450 121.8760 16.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6900 120.7050 15.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.1110 14.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8430 120.7760 13.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.5210 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.7370 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.5740 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.9220 8.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 121.8130 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2390 121.9130 6.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 121.0950 7.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.4210 8.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 119.4410 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 119.8680 8.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 120.0760 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 121.1350 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.1660 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.9710 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0320 119.5970 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2800 118.2850 10.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3800 118.4870 9.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5220 117.0820 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 117.1420 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5180 116.0860 13.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3520 116.1990 14.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 114.9140 12.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2750 114.8060 11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0340 115.8910 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3060 115.7750 9.1920 F 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.1630 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 120.0750 13.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.1830 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 120.2400 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (957) 52_2H42_II260802142803131513347a > (957) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC(O)c3cc([O-])ccc3F)c2NC1=O > (957) -13.9 > (957) 452.49 > (957) 1.23 > (957) 116.1 > (957) 0.539 > (957) 0 > (957) 17 > (957) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315137029a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0580 114.2750 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3760 115.2970 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1420 116.5090 11.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2800 117.5810 11.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 117.8380 11.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6020 118.9600 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.5660 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5870 119.8690 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.4650 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6240 120.7880 8.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 121.2880 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1730 121.4260 6.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 120.9990 7.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 120.6040 8.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 120.0560 9.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 120.3980 8.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 120.1640 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 121.0390 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.7650 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.4500 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7100 119.8630 12.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.6490 13.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 119.8970 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.7970 15.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.1780 14.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9160 121.0050 15.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6680 122.4690 15.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8220 120.8190 13.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7170 119.3100 10.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8530 120.4430 9.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7350 118.4610 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 9 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 6 29 1 0 29 30 1 0 29 31 2 0 31 4 1 0 21 7 1 0 14 10 2 0 28 20 1 0 18 13 1 0 M CHG 1 16 1 M END > (958) 52_2H42_II2608021428031315137029a > (958) CCCn1cc(-c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)c(C)n1 > (958) -13.9 > (958) 421.53 > (958) 2.32 > (958) 90.6 > (958) 0.662 > (958) 1 > (958) 13 > (958) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131514606a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8760 122.4000 16.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.8830 16.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.1770 14.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7560 120.8190 13.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.5340 12.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 120.7690 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.5640 10.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6630 120.8080 8.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 121.1310 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1930 121.3110 6.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0750 121.0920 7.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 120.8090 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1620 120.5750 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 121.1030 9.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6760 120.7110 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 121.2780 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 120.1090 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.8780 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8450 119.3800 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4670 119.7530 9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9260 120.0510 8.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 120.4400 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2820 119.7330 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9280 120.2410 5.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7640 119.4900 3.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.7230 121.3230 5.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8810 121.9180 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6890 123.0330 6.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2930 121.5300 7.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 120.0920 12.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9060 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 120.0250 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9360 15.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (959) 52_2H42_II260802142803131514606a > (959) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3cc(Cl)nc(N)n3)c2NC1=O > (959) -13.9 > (959) 464.94 > (959) 1.36 > (959) 124.6 > (959) 0.397 > (959) 1 > (959) 13 > (959) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131533643a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.8510 114.1090 11.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3350 115.1930 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8230 116.4270 11.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1510 117.6310 11.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6970 118.6220 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6980 119.5470 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5560 119.0290 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 119.6320 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 119.9460 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.5560 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4810 120.8680 8.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 121.3090 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 121.4500 6.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 121.0880 7.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 120.7260 8.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 120.2490 9.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6880 120.6290 8.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5500 120.3500 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 121.1590 6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 120.8750 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.5440 12.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6450 119.9240 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 119.6600 13.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8880 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.7400 15.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.2160 14.7180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8750 121.0350 15.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 122.5360 15.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.9220 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 117.8440 11.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 7 30 2 0 30 4 1 0 22 8 1 0 15 11 2 0 29 21 1 0 19 14 1 0 M CHG 1 17 1 M END > (960) 52_2H42_II260802142803131533643a > (960) C=CCn1ccc(-c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)n1 > (960) -13.9 > (960) 405.48 > (960) 1.79 > (960) 90.6 > (960) 0.633 > (960) 1 > (960) 12 > (960) A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823302675a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.4320 122.4330 15.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 120.9960 16.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 120.1630 14.9340 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8840 120.8220 13.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.4670 12.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.7820 11.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.4880 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.8170 8.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 121.6950 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6050 121.8410 6.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 121.0490 7.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8560 120.4240 8.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 119.5250 9.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.7880 8.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.8780 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 121.0430 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 119.8970 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.5640 9.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3390 119.0780 9.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0940 120.4400 8.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3080 120.7280 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4780 119.7230 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6880 120.1140 4.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7660 121.3990 4.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6350 122.3010 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8680 123.6300 5.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3670 122.0280 6.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.5900 11.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 119.8740 12.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6010 13.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 119.8350 15.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.6890 16.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (961) 52_2H42_II260802143321823302675a > (961) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3ccnc(N)n3)cc2NC1=O > (961) -13.9 > (961) 432.51 > (961) 1.38 > (961) 124.6 > (961) 0.572 > (961) 1 > (961) 14 > (961) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233100700b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.9230 121.6920 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3070 122.8380 6.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8340 123.0950 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0350 121.8200 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6440 121.5200 8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 120.4560 8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.4690 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 120.1590 11.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 120.2280 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.6190 12.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.9420 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.8680 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.1260 8.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 122.0240 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2530 122.0510 6.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 121.2080 7.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 120.5740 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.5610 8.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 119.9330 8.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 120.9190 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 121.0210 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7760 120.7700 13.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 119.9960 14.6380 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5590 120.5280 15.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0790 121.9660 15.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 119.9720 14.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.8770 15.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 119.9630 13.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5660 119.5170 7.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 119.8060 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5620 121.0320 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5060 121.4530 4.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 1 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 4 1 0 12 7 1 0 17 13 2 0 28 9 1 0 21 16 1 0 M CHG 2 19 1 32 -1 M END > (962) 52_2H42_II2608021433218233100700b > (962) C=CCc1cc(-c2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)ccc1[O-] > (962) -13.9 > (962) 430.51 > (962) 2.21 > (962) 95.8 > (962) 0.607 > (962) 0 > (962) 14 > (962) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233101433b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4980 121.9430 16.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 121.8300 15.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.3930 14.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6620 120.3660 13.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.2820 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.4660 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.3860 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.6210 8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.9460 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3330 121.0700 6.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 120.8220 7.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4770 120.5210 8.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3860 120.2100 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 119.8530 8.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8240 120.8060 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 120.7880 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0930 10.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.9540 8.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0710 120.8180 8.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3530 119.9740 8.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0310 121.7740 7.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4010 123.0240 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3920 123.8830 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0230 123.5110 5.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 122.2790 5.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3200 121.8580 4.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6670 121.4130 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.9060 11.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 120.0000 12.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.7810 13.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 119.8800 14.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.6270 16.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (963) 52_2H42_II2608021433218233101433b > (963) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)c3cccc(C)c3)cc2NC1=O > (963) -13.9 > (963) 431.56 > (963) 3.39 > (963) 72.8 > (963) 0.65 > (963) 1 > (963) 14 > (963) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233103872a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9410 122.1780 15.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 121.1060 16.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.2950 14.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0220 120.9130 13.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.5720 12.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1520 120.8480 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.5660 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.9270 8.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 121.6930 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6810 121.9500 6.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5940 121.3620 7.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8040 120.7130 8.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 120.0010 9.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 119.7990 8.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 120.1780 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 121.4720 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0200 10.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.5980 8.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0130 120.5620 8.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0120 121.8540 8.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2730 122.0050 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7870 122.8800 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8990 122.4870 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0880 122.9580 4.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6860 121.4370 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2980 120.6400 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0260 120.8990 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2830 120.0560 8.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.7640 11.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.0370 12.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8060 13.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 120.0160 14.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.8980 16.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 21 1 0 M CHG 2 14 1 24 -1 M END > (964) 52_2H42_II2608021433218233103872a > (964) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc4cc([O-])ccc4o3)cc2NC1=O > (964) -13.9 > (964) 444.49 > (964) 2.15 > (964) 109.0 > (964) 0.501 > (964) 0 > (964) 15 > (964) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233106112a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2090 122.3840 15.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 121.0770 15.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.2820 14.7170 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7910 120.8110 13.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.5090 12.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 120.6770 11.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.4330 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4830 120.5380 8.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.8360 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.6950 6.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8250 120.3080 7.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1480 120.1880 8.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1030 119.7450 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 120.2020 9.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4640 120.5480 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 120.0190 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 120.0250 9.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.8140 8.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3760 120.9660 8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 122.2310 8.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5380 123.2880 7.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 123.0810 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5570 124.2850 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5230 121.8420 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6800 121.6150 6.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7660 120.8180 8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4520 119.5410 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.8590 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 120.1000 12.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 119.9720 13.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.1540 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 120.1240 15.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (965) 52_2H42_II2608021433218233106112a > (965) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cnc(C)c([O-])c3C)cc2NC1=O > (965) -13.9 > (965) 433.51 > (965) 1.41 > (965) 108.7 > (965) 0.647 > (965) 0 > (965) 14 > (965) A:HOH86;A:N661;A:N662;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233113972a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.1750 122.1960 15.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6320 120.8000 15.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2330 120.1610 14.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6830 120.8170 13.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.6390 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.9110 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.7940 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5310 120.9670 8.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 121.6320 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9530 121.5500 6.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 120.9800 7.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 120.4640 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2470 119.6550 8.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 119.9970 8.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6480 120.0180 7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 120.9950 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 120.4280 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 120.4240 8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 119.4150 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3350 119.8850 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4340 119.2750 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6520 119.9650 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7910 121.2660 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9440 121.6670 7.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5770 122.0280 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4510 123.2470 7.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4230 121.2260 7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3080 121.5760 8.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.1600 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 120.2570 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.0180 13.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.0580 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.9310 15.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 20 1 0 M CHG 3 14 1 24 -1 26 -1 M END > (966) 52_2H42_II2608021433218233113972a > (966) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cc4ccc([O-])c([O-])c4o3)cc2NC1=O > (966) -13.9 > (966) 445.46 > (966) 1.3 > (966) 132.0 > (966) 0.489 > (966) -1 > (966) 13 > (966) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233115443a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1970 122.3830 15.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6470 120.9670 15.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.2200 14.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8060 120.8550 13.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.5620 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.8330 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.6260 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 120.9540 8.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 121.7810 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5450 121.8470 6.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 121.0610 7.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.4380 8.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8790 119.4600 8.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5000 119.7040 8.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.8490 6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 121.0150 6.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.1200 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 119.8420 8.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3560 120.2460 8.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 121.1790 7.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0540 122.2190 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8120 122.9100 6.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0750 122.2670 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2310 122.4950 5.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2930 121.6330 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2980 120.6060 6.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1330 120.3210 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0470 121.1750 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.8590 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 120.0810 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.8570 13.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 120.0140 14.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.9100 15.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (967) 52_2H42_II2608021433218233115443a > (967) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ccc4ccncc43)cc2NC1=O > (967) -13.9 > (967) 443.53 > (967) 2.33 > (967) 90.6 > (967) 0.495 > (967) 1 > (967) 11 > (967) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233116892a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.1410 122.2530 15.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 120.8380 15.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.1710 14.1550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7660 120.8340 12.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.5530 11.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.7590 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5570 9.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.8430 8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 121.7150 7.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0110 121.8300 6.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 121.0450 6.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 120.3550 7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6100 119.4150 8.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 119.9090 8.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 120.1610 7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6870 121.1780 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.1580 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.8630 8.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 120.5490 7.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1070 121.8200 7.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 122.7730 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4470 122.3820 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5080 121.6670 7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3450 120.3960 8.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1270 119.7730 8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0520 118.6410 8.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.9570 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 120.1570 11.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 120.0120 13.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 120.1520 14.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 120.1720 15.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (968) 52_2H42_II2608021433218233116892a > (968) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c(C)cc[nH]c3=O)cc2NC1=O > (968) -13.9 > (968) 420.49 > (968) 1.32 > (968) 105.6 > (968) 0.592 > (968) 1 > (968) 13 > (968) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233126961a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1900 122.1700 15.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.8960 15.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.1870 14.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8810 120.8610 13.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.5550 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7790 120.8150 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.5970 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5560 120.9420 8.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 121.4690 7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8840 121.6170 6.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8500 121.1930 7.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 120.7560 8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1700 120.2500 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 119.8780 8.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4730 120.9280 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 121.1290 6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 120.0890 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.8060 8.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2330 118.4130 8.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7380 120.3270 8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7950 119.4290 8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1230 119.8090 8.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4240 121.0970 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4050 122.0210 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8040 123.4030 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0470 121.6330 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 122.6360 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.8520 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 120.0820 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.8850 13.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 120.0450 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9880 15.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (969) 52_2H42_II2608021433218233126961a > (969) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(O)c3cccc(C)c3C)cc2NC1=O > (969) -13.9 > (969) 433.53 > (969) 2.44 > (969) 93.0 > (969) 0.589 > (969) 1 > (969) 13 > (969) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233132530a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3830 122.3880 15.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7540 120.9520 16.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.1640 15.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9420 120.8660 13.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.5130 12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 120.8290 11.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.5390 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.8850 9.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 121.7120 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6720 121.7920 7.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 121.0140 7.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8580 120.4830 8.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 119.6480 9.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.8810 8.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 119.8270 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4600 120.9110 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.9510 10.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 119.6150 9.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3200 119.1610 9.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 120.4890 8.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3520 120.6410 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9290 119.5660 6.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1740 119.6620 5.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8240 120.8270 4.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0260 120.9620 3.1140 F 0 0 0 0 0 0 0 0 0 0 0 0 34.2630 121.8550 5.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 121.8090 6.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.6520 11.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.9290 12.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 119.6710 14.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 119.9000 15.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.7980 16.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (970) 52_2H42_II2608021433218233132530a > (970) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3ccc(F)cn3)cc2NC1=O > (970) -13.9 > (970) 434.5 > (970) 2.54 > (970) 85.7 > (970) 0.661 > (970) 1 > (970) 14 > (970) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233134315a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0220 122.2970 15.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6940 121.0250 15.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.1980 14.6810 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9470 120.7980 13.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.4640 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.7120 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.4440 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.7920 8.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 121.8510 7.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7590 122.0990 6.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 121.2570 7.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1350 120.3660 8.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 119.3030 8.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1020 119.1460 7.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 120.4460 7.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4860 121.3590 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 119.9310 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2830 119.5080 8.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4030 120.3850 8.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3010 121.0170 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2180 121.8670 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4430 122.9480 6.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3090 124.2090 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7700 124.9610 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6440 124.2060 5.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8630 122.9570 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5440 121.7120 4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.6930 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.9600 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.7610 13.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 119.9770 14.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 119.9010 16.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 3 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (971) 52_2H42_II2608021433218233134315a > (971) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC#CCn3ccnc3C)cc2NC1=O > (971) -13.9 > (971) 431.52 > (971) 1.49 > (971) 90.6 > (971) 0.613 > (971) 1 > (971) 17 > (971) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233135083a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0430 122.0430 16.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.7050 16.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 119.9790 15.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6670 120.5240 14.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.3800 12.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.6300 11.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.5370 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6590 120.7870 9.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 121.3470 8.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0420 121.4420 7.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 121.0120 7.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 120.5980 9.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 120.1290 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 119.7880 9.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6030 120.8270 8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 120.9570 7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 120.2110 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 120.1150 9.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 119.3860 9.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8330 119.4000 8.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 36.1410 120.2110 8.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9520 121.5740 7.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8670 121.4060 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4140 122.3630 5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3000 122.0620 5.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 120.8270 5.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 119.8790 6.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2000 120.1910 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.9690 11.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 120.0540 12.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8530 14.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9070 15.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8130 16.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (972) 52_2H42_II2608021433218233135083a > (972) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC3CNc4ccccc43)cc2NC1=O > (972) -13.9 > (972) 444.56 > (972) 2.88 > (972) 84.8 > (972) 0.565 > (972) 1 > (972) 17 > (972) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233137448a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.2390 122.2300 15.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 120.7520 15.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.1270 14.4820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6890 120.8840 13.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.6180 12.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6830 120.9110 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.7320 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5780 121.0640 8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 121.8410 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9580 121.9010 6.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9980 121.1330 7.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 120.6120 8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3640 119.7360 9.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 119.8560 8.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 119.8140 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 120.9800 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 120.2560 9.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.0120 8.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7820 120.6370 8.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7400 120.1370 8.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 121.8930 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 122.7030 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0440 123.8890 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3060 124.2830 6.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4730 125.5730 5.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4150 123.4850 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 122.3020 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3590 121.5860 7.4500 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.9660 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 120.1470 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.9130 13.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 120.0260 14.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 119.9660 15.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (973) 52_2H42_II2608021433218233137448a > (973) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(=O)c3ccc(C)cc3F)cc2NC1=O > (973) -13.9 > (973) 449.51 > (973) 2.61 > (973) 89.8 > (973) 0.586 > (973) 1 > (973) 14 > (973) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233140261a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6770 122.5270 15.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7860 121.0340 16.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.2300 14.8840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7830 120.7530 13.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.5250 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.7720 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.5900 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.8910 8.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 121.6500 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3340 121.6930 6.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 120.9790 7.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5840 120.4780 8.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 119.6560 9.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 119.8360 8.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 119.7620 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0770 120.8700 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1630 10.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 120.0020 8.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0060 120.7340 8.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2000 119.9670 9.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8840 119.3630 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3490 120.3720 7.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4150 121.3600 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6760 122.2030 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7920 123.2330 5.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6540 123.4280 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3990 122.5920 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2680 121.5400 7.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 119.9650 11.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.1340 12.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.9530 13.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.0900 14.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.0170 16.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (974) 52_2H42_II2608021433218233140261a > (974) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN3CCOc4ccccc43)cc2NC1=O > (974) -13.9 > (974) 446.53 > (974) 2.14 > (974) 85.2 > (974) 0.642 > (974) 1 > (974) 14 > (974) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823320015a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2480 122.3440 15.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.9920 15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.1720 14.5890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9050 120.7830 13.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 120.4010 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.6430 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.3400 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.6130 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 121.3920 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4350 121.5220 6.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 120.8770 7.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.2300 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6980 119.4120 8.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.8850 8.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 120.0700 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0650 121.0640 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.8060 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.4360 8.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 120.2160 8.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 119.6770 8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1780 120.3020 8.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0390 121.5190 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8230 122.1840 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7000 123.3920 6.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4480 124.5470 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2860 123.7540 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6840 121.4980 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.5500 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8560 12.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.6580 13.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 119.9000 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.8190 15.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 23 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (975) 52_2H42_II260802143321823320015a > (975) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cncc(N(C)C)c3)cc2NC1=O > (975) -13.9 > (975) 435.51 > (975) 1.99 > (975) 98.1 > (975) 0.636 > (975) 1 > (975) 15 > (975) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823322435a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3320 122.2080 15.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7160 120.7600 16.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.0420 14.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7440 120.6430 13.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4700 12.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.7730 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.6580 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 121.0650 8.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 122.0310 7.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3080 122.1280 6.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 121.2410 7.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.6110 8.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6400 119.6410 9.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.7170 8.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 119.7950 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2060 121.0630 6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.2320 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 120.0930 8.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2340 118.9080 7.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2170 120.0520 9.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9410 121.0580 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 122.0370 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9820 122.9900 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3740 122.9550 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1720 123.9700 5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0590 122.0210 7.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3310 121.0830 8.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.9700 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 120.0800 12.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.8400 13.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 119.9080 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7790 15.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (976) 52_2H42_II260802143321823322435a > (976) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(C)Cc3ccc(C)nc3)cc2NC1=O > (976) -13.9 > (976) 432.55 > (976) 2.79 > (976) 85.7 > (976) 0.649 > (976) 1 > (976) 15 > (976) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823325696a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8270 119.8540 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7900 120.6620 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5830 121.5200 7.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4710 121.0660 8.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9790 122.9900 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 123.7510 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5810 123.7370 7.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 122.4100 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 121.3990 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 120.0660 8.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1380 120.0780 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 119.9660 11.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5400 119.9880 12.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.1200 12.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2870 120.2180 11.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 120.2100 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 120.2900 9.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 119.6750 8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 119.9790 7.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 120.8060 8.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 120.9780 9.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 121.8040 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4800 121.9970 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 122.4130 8.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6980 121.3300 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6290 120.1110 14.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.3350 15.2600 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5040 121.8350 15.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1000 122.4210 15.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 119.8650 15.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 119.6020 15.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.8330 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 6 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 16 11 1 0 21 17 2 0 32 13 1 0 25 20 1 0 M CHG 1 23 1 M END > (977) 52_2H42_II260802143321823325696a > (977) C=CC1(O)CCCC=C1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (977) -13.9 > (977) 435.55 > (977) 2.31 > (977) 93.0 > (977) 0.629 > (977) 1 > (977) 10 > (977) A:HOH86;A:I665;A:L725;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823328718b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2180 122.6270 15.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 121.9000 15.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.4030 15.4110 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6500 120.2320 14.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.2790 13.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5280 120.4890 11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.5040 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2440 120.7480 9.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 121.1400 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 121.2740 7.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4630 121.0000 8.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8640 120.6730 9.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 120.3570 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5600 120.0060 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 120.9760 8.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 120.9770 7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 120.2940 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2070 120.2800 9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6840 120.6970 9.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6650 119.5360 8.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9550 120.1810 8.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3980 121.3700 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0230 122.1540 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3220 123.2450 6.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8970 124.0140 5.3030 F 0 0 0 0 0 0 0 0 0 0 0 0 34.0350 123.5580 6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4170 122.7720 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1050 121.6730 8.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 120.0940 11.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6800 120.0840 12.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.8300 14.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8440 15.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.4870 16.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (978) 52_2H42_II260802143321823328718b > (978) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CCc4cc(F)ccc43)cc2NC1=O > (978) -13.9 > (978) 447.53 > (978) 3.15 > (978) 72.8 > (978) 0.645 > (978) 1 > (978) 15 > (978) A:HOH86;A:H613;A:N661;A:L725;A:L765;A:I768;A:Q775;A:A779;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823330730a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0140 122.2030 15.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5900 120.7500 15.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.0670 14.5540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7270 120.7930 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.5030 12.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.7980 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.5720 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6850 120.9160 8.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 121.6060 7.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1250 121.8080 6.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0650 121.2490 7.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3270 120.7200 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2640 120.0520 9.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 120.0470 8.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 120.0740 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 121.2570 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 120.0710 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 119.7330 8.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4220 120.8330 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2110 121.7370 8.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1170 122.7080 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3730 122.2880 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9900 122.9660 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3690 124.0450 5.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6930 124.4000 4.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 124.5990 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6160 123.9300 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 119.7910 11.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7100 120.0040 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 119.7680 13.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 119.9200 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.8490 15.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (979) 52_2H42_II260802143321823330730a > (979) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC#Cc3ccc([O-])cc3)cc2NC1=O > (979) -13.9 > (979) 428.49 > (979) 1.4 > (979) 95.8 > (979) 0.617 > (979) 0 > (979) 13 > (979) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823336054a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1940 122.3100 15.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 120.9120 16.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.1860 14.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8660 120.8970 13.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.5470 12.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.8270 11.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.5630 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.9250 8.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 121.7120 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3730 121.8180 6.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 121.0560 7.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6240 120.5060 8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.6390 9.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 119.7880 8.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 119.7770 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1410 120.9400 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 120.0050 10.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.6640 8.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 120.5750 8.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4670 121.9720 8.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8580 122.5440 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7170 123.7040 7.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5010 121.4880 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0530 121.5580 5.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6430 120.3990 4.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 119.2180 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 119.1730 6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5110 120.3220 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.7430 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0120 12.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.8020 13.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 120.0140 15.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.9800 16.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (980) 52_2H42_II260802143321823336054a > (980) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3NC(=O)c4ccccc43)cc2NC1=O > (980) -13.9 > (980) 444.52 > (980) 1.76 > (980) 101.9 > (980) 0.571 > (980) 1 > (980) 16 > (980) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823337964a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.7320 122.4840 15.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5880 120.9690 15.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.2530 14.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7920 121.0130 13.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.6690 12.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.9980 11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.7330 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 121.1270 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 121.9510 7.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4400 122.0560 6.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 121.2780 7.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.6960 8.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.7990 8.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 119.9650 8.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 119.9970 6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2200 121.1760 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 120.1380 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.7930 8.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9880 120.4730 8.5690 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0850 119.4160 8.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0710 121.4720 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6780 121.1090 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7530 122.0540 5.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2100 123.3340 5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5780 123.6160 6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5260 122.7160 7.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.8270 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 120.0880 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.8180 13.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6960 120.0130 14.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.9120 15.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (981) 52_2H42_II260802143321823337964a > (981) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)c3ccccn3)cc2NC1=O > (981) -13.9 > (981) 418.52 > (981) 2.48 > (981) 85.7 > (981) 0.667 > (981) 1 > (981) 12 > (981) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823355273a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.9830 121.9410 16.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.7710 16.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.0980 15.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7820 120.6950 13.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.4530 12.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 120.6220 11.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.4330 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2360 120.6480 9.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3730 120.2820 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 120.6420 7.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4710 121.1390 8.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0310 121.3170 9.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2800 121.9900 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8290 121.7790 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3310 122.0870 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.2990 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5030 120.0950 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 119.8220 8.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 120.8220 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 121.9840 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 122.4880 7.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 122.8370 7.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5900 124.0390 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2370 122.5050 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4400 123.2910 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5950 121.3200 8.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 120.4070 8.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9820 119.3020 8.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.9410 11.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7220 120.1200 12.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.0140 13.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.1400 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 120.1800 16.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 21 -1 M END > (982) 52_2H42_II260802143321823355273a > (982) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c([O-])c(C)c(C)oc3=O)cc2NC1=O > (982) -13.9 > (982) 450.5 > (982) 0.97 > (982) 126.0 > (982) 0.61 > (982) 0 > (982) 17 > (982) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823375196b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.9060 122.3480 16.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 120.8410 15.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.1590 14.7580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9000 120.9020 13.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.5460 12.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.8170 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.5300 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.9110 8.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 121.6830 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4440 121.7730 6.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 121.0720 7.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.5320 8.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6690 119.7270 9.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 119.9810 8.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 119.9410 7.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 121.0220 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.9720 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.5870 8.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9900 120.3670 8.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0720 119.8760 9.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 121.7500 8.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4220 120.2070 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7660 120.0010 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1840 120.0450 5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3110 120.2910 4.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7080 120.3830 3.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9640 120.4400 4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5210 120.4040 6.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 119.7420 11.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 120.0080 12.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.7860 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 120.0000 14.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 120.0010 15.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 1 19 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (983) 52_2H42_II260802143321823375196b > (983) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)(O)c3ccc([O-])cc3)cc2NC1=O > (983) -13.9 > (983) 448.52 > (983) 1.26 > (983) 116.1 > (983) 0.544 > (983) 0 > (983) 14 > (983) A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823378676a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0510 121.7900 16.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 121.6080 15.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.2130 14.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7140 120.2390 13.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.3110 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.5710 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.6460 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.9010 8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 121.6450 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2050 121.7000 6.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 120.9810 7.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5400 120.4430 8.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5900 119.5730 9.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 119.8660 8.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 119.8630 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 120.9360 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 120.4420 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 120.5030 8.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9770 119.3640 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7980 119.4080 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4440 120.5950 6.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 120.5870 5.4570 F 0 0 0 0 0 0 0 0 0 0 0 0 34.2840 121.7800 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 123.1230 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9820 123.5910 5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3940 124.1660 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5690 123.1110 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4460 121.6940 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 120.1640 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 120.1030 12.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 119.7970 13.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.7500 14.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.4190 15.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 24 1 0 M CHG 1 14 1 M END > (984) 52_2H42_II260802143321823378676a > (984) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(F)c(C4CCC4)c3)cc2NC1=O > (984) -13.9 > (984) 447.53 > (984) 3.81 > (984) 72.8 > (984) 0.639 > (984) 1 > (984) 14 > (984) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823386271a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2450 122.5260 15.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7220 121.1370 16.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.3250 14.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9060 121.0120 13.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.5720 12.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 120.8350 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.4760 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.8120 9.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 121.5340 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 121.6540 6.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 120.9980 7.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.4660 8.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6310 119.7120 9.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 120.0100 8.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2530 119.9570 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1970 120.9950 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8470 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.4340 9.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5120 120.5100 8.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1610 121.4230 8.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9450 122.4550 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3330 122.3100 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0980 123.2870 6.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4730 124.4020 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0930 124.5360 6.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4900 125.5920 5.7560 F 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 123.5750 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.6050 11.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 119.9640 12.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7700 13.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 120.0660 15.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.0340 16.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 3 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (985) 52_2H42_II260802143321823386271a > (985) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC#Cc3cccc(F)c3)cc2NC1=O > (985) -13.9 > (985) 431.49 > (985) 2.47 > (985) 72.8 > (985) 0.626 > (985) 1 > (985) 18 > (985) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823390542a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.1300 122.4770 16.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 121.0010 16.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 120.1690 14.9480 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8020 120.7620 13.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.4660 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.7570 11.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.5150 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.8300 8.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 121.6500 7.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4570 121.7230 6.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4670 120.9470 7.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 120.4200 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.5850 9.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 119.8340 8.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 119.7890 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2260 120.8580 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.9990 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 119.7170 8.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2730 119.4100 9.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8590 120.6890 8.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1080 120.8370 6.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5710 119.7410 6.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7660 119.8540 4.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4930 121.0620 4.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0490 122.1020 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7950 123.2850 4.4700 F 0 0 0 0 0 0 0 0 0 0 0 0 33.8640 122.0340 6.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.7180 11.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 119.9490 12.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.6980 13.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.8850 15.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.7440 16.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (986) 52_2H42_II260802143321823390542a > (986) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3cccc(F)n3)cc2NC1=O > (986) -13.9 > (986) 434.5 > (986) 2.54 > (986) 85.7 > (986) 0.618 > (986) 1 > (986) 14 > (986) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823399567a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4370 122.4120 15.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 121.0230 15.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.1770 14.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9840 120.8530 13.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.4550 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.8040 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.4860 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.8610 8.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 121.7770 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 121.9120 6.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5760 121.0910 7.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 120.3640 8.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 119.3620 8.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 119.7910 8.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 120.0720 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 121.1760 6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 119.7940 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.4430 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6670 120.4990 8.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0390 120.4310 8.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6330 119.5410 9.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7460 121.5170 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1320 121.6120 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3390 122.8120 6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1380 123.4580 6.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1540 122.6840 7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7450 123.1550 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 119.4700 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7920 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.4880 13.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.7480 14.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.5610 15.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 22 2 0 16 11 1 0 M CHG 1 14 1 M END > (987) 52_2H42_II260802143321823399567a > (987) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CNC(=O)c3cc[nH]c3C)cc2NC1=O > (987) -13.9 > (987) 435.51 > (987) 1.3 > (987) 117.6 > (987) 0.483 > (987) 1 > (987) 12 > (987) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260807195421470300155a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8350 124.0700 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 123.1470 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.5080 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 122.3910 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1120 122.0820 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 120.8490 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.6000 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.5620 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.7770 8.3850 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6570 119.4490 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 118.8800 6.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 119.8790 5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 121.3330 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 121.5250 7.4210 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2480 122.9870 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 123.5160 7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7250 122.6600 7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2530 123.8960 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.3090 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 120.1180 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 120.1640 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.4010 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.5040 13.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 119.9910 14.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.9540 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.8390 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9950 13.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5590 119.8050 11.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 120.0940 11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8250 121.3790 10.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 121.8800 10.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 18 16 1 0 27 21 1 0 M CHG 1 14 1 M END > (988) 52_2H42_II260807195421470300155a > (988) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (988) -13.9 > (988) 419.51 > (988) 1.83 > (988) 99.0 > (988) 0.599 > (988) 1 > (988) 14 > (988) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300253b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.1250 124.1610 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 123.5250 6.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9980 123.1140 8.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 122.8510 7.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2460 121.4210 7.1740 N 0 0 2 0 0 0 0 0 0 0 0 0 32.1660 121.1790 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.9990 5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 119.8000 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 119.4960 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1340 120.7720 7.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4200 120.4920 9.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 120.2970 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 120.0620 11.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 120.0360 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.2430 11.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.4680 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 120.6740 10.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1110 119.5770 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 119.8280 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 121.1220 9.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 121.5620 9.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1780 122.8460 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.7200 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 123.2740 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 122.1910 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5530 121.9420 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.1830 12.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.2440 14.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 119.8070 14.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.5480 15.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 119.7790 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 4 2 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (989) 52_2H42_II260807195421470300253b > (989) C=C1CC1[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (989) -13.9 > (989) 417.49 > (989) 1.75 > (989) 99.0 > (989) 0.564 > (989) 1 > (989) 14 > (989) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300326a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.8500 125.2010 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4220 124.0420 7.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4840 122.7790 6.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 123.2560 6.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4640 122.4490 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 121.0230 7.3350 N 0 0 2 0 0 0 0 0 0 0 0 0 31.8660 120.8310 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.6100 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 119.3820 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 119.1200 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 120.4150 8.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3740 120.2410 9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 120.0210 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2180 119.8570 11.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.9200 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 120.1460 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.3080 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0190 120.5230 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 119.4000 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 119.6450 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3030 120.9580 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0510 121.4120 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2150 122.7290 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2530 123.6320 10.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 123.1640 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1610 122.0470 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 121.7890 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.1580 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.3350 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 119.8570 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6510 15.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.7290 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 1 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 4 2 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (990) 52_2H42_II260807195421470300326a > (990) CC1OC1C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (990) -13.9 > (990) 435.51 > (990) 1.21 > (990) 111.5 > (990) 0.531 > (990) 1 > (990) 15 > (990) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260807195421470300441a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1970 123.7780 10.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1440 122.8670 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 123.2930 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 122.1700 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 121.9040 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9030 120.6270 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.4090 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2280 120.2560 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.3360 8.4340 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2860 119.3780 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.8470 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 121.3000 6.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 122.2010 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 121.7570 7.8850 N 0 0 1 0 0 0 0 0 0 0 0 0 29.5380 122.0250 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4660 120.9080 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 119.5860 6.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 119.4240 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 120.9310 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 120.0250 10.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0920 119.9600 11.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 120.1100 12.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.3280 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.5210 13.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.1610 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 120.1340 14.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.1210 16.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 120.0620 13.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9540 119.5120 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 119.7690 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 121.0880 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 121.5530 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 16 1 0 28 22 1 0 M CHG 1 14 1 M END > (991) 52_2H42_II260807195421470300441a > (991) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC4=CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (991) -13.9 > (991) 431.52 > (991) 2.14 > (991) 99.0 > (991) 0.55 > (991) 1 > (991) 14 > (991) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497901058a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7540 124.3390 4.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7910 123.7310 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4420 123.2040 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9030 123.5370 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 123.0610 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 122.2470 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 121.7360 7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3700 7.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 119.2890 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 120.2550 9.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.9210 9.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.8180 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 120.0280 11.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.3520 11.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.4810 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.7800 10.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8390 119.7700 9.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5400 120.0820 9.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 121.3630 9.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 121.8700 9.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 123.1230 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0790 124.0440 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 123.4620 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 122.3520 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3420 122.0210 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.5990 12.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.1560 13.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.0380 14.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.9770 15.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.9300 13.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 121.9190 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6980 122.3940 5.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (992) 52_2H42_II260802140919497901058a > (992) CCc1ccc(CN(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (992) -13.8 > (992) 428.5 > (992) 3.51 > (992) 97.8 > (992) 0.505 > (992) 0 > (992) 12 > (992) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901906a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.3970 123.5310 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5790 122.7210 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 121.4990 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1930 120.6820 6.0610 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6010 120.1660 5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 119.5110 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 118.6120 5.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 119.5790 7.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.7910 8.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7430 120.5120 9.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.2820 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.0340 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.0220 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.2440 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 120.4790 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4950 120.6910 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5450 119.5830 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 119.8320 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7740 121.1350 10.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5030 121.5870 10.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 122.8930 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7040 123.7910 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 123.3230 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 122.2130 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0450 121.9520 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.1930 13.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.2400 14.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 119.7930 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5340 15.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.7570 13.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (993) 52_2H42_II260802140919497901906a > (993) CC=C1C(C)C(=O)NC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (993) -13.8 > (993) 404.43 > (993) 2.06 > (993) 123.6 > (993) 0.562 > (993) 0 > (993) 16 > (993) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902642b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9600 123.8390 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9040 122.9090 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 123.3080 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 122.1690 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 121.8730 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.5930 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 120.3480 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9790 120.3020 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.4520 8.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1170 119.5350 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.1150 6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 121.4480 6.1290 N 0 0 2 0 0 0 0 0 0 0 0 0 33.3500 121.9090 5.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7140 121.1850 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3850 122.4980 5.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1090 123.1750 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5660 122.4370 7.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 121.8840 7.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.1520 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 120.0010 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.0160 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.1940 12.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7930 120.1750 13.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.3720 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 119.9340 14.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 119.7320 15.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.8370 13.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.5000 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 119.7810 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.1070 10.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.5970 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 16 13 1 0 M CHG 2 12 1 15 1 M END > (994) 52_2H42_II260802140919497902642b > (994) Nc1nc2cc(-c3c(C4CC[NH+](C5C[NH2+]C5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (994) -13.8 > (994) 421.51 > (994) -0.98 > (994) 115.6 > (994) 0.434 > (994) 2 > (994) 13 > (994) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904446a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.1230 119.6790 7.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.9460 7.8320 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7100 121.5380 7.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 122.9050 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 123.6960 7.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 123.2300 5.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6230 122.2010 5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2670 123.2500 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0090 124.3710 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8370 122.8450 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1810 120.6220 9.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 120.3760 9.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0720 120.0640 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 119.9970 11.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.2290 11.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.5300 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8600 120.7660 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9300 119.6830 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6190 119.9460 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1560 121.2430 9.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8870 121.7090 9.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0420 122.9890 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 123.8890 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 123.4030 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.2990 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 122.0230 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.1140 12.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.1640 13.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.6730 14.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.3590 15.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 119.6690 13.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (995) 52_2H42_II260802140919497904446a > (995) CC(NC(=O)N1CC1(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (995) -13.8 > (995) 421.46 > (995) 2.17 > (995) 126.7 > (995) 0.557 > (995) 0 > (995) 11 > (995) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905143b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.9220 118.7870 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.1670 7.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2650 120.1080 9.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.8360 9.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1200 119.7800 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.9920 11.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 120.2710 11.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.3380 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.6750 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0600 119.7790 9.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7680 120.1190 9.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 121.3180 9.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0590 121.8310 9.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2060 122.9610 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2390 123.8380 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 123.2410 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1480 122.2000 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5200 121.8450 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.5510 12.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.1380 13.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 120.0740 14.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0690 15.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.9510 12.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4860 121.3250 6.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6190 121.9200 5.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 122.4000 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 123.1070 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6220 122.7180 7.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7520 123.3760 7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6120 124.4300 6.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 124.8280 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2110 124.1720 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (996) 52_2H42_II260802140919497905143b > (996) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(O)Cc1ccccc1 > (996) -13.8 > (996) 429.48 > (996) 3.02 > (996) 114.8 > (996) 0.449 > (996) 0 > (996) 14 > (996) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497905435a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9940 121.0770 7.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3940 121.9040 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5250 123.3780 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 121.7590 5.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4500 120.5670 5.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.9640 6.4610 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2150 121.6960 5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 121.7660 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 121.6750 7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.3170 8.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1380 120.2600 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 120.0680 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 120.0070 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.1190 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.2860 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.3530 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8110 120.5170 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.3720 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5940 119.5790 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 120.8740 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.2880 10.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.6040 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9170 123.4700 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 123.0750 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 121.9860 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.7740 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.4230 13.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.1600 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.1300 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1110 15.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.0740 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6150 119.8030 7.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (997) 52_2H42_II260802140919497905435a > (997) CC(C)CC[NH+]1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (997) -13.8 > (997) 435.55 > (997) 2.12 > (997) 99.0 > (997) 0.57 > (997) 1 > (997) 14 > (997) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497906557a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 25.6980 121.7320 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 120.6070 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.3780 6.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6780 118.7290 6.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 119.6120 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 119.4660 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.7110 8.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 120.5070 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.2650 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 120.0960 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.1640 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.4070 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.5840 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 120.8640 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7430 119.7890 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 120.0970 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 121.4330 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.9450 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0350 123.2510 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 124.1980 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 123.6320 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 122.4820 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 122.1590 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.5410 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.0470 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.0000 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 119.8960 15.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 120.0150 13.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 120.8360 7.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (998) 52_2H42_II260802140919497906557a > (998) Cc1nnc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (998) -13.8 > (998) 391.39 > (998) 1.79 > (998) 133.5 > (998) 0.538 > (998) 0 > (998) 12 > (998) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907529a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.2710 121.9850 5.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 122.3980 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 123.9240 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 121.7090 7.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6560 121.3780 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.3990 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4960 119.5820 7.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.3250 8.2860 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1860 120.2100 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.9180 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0530 119.7870 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.9420 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.2160 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.3390 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8680 120.5820 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 119.4940 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 119.7760 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 121.0980 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 121.6020 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1320 122.9080 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 123.8460 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 123.2940 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 122.1500 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 121.8480 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.3100 13.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.4880 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.9860 14.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.8180 15.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.7870 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (999) 52_2H42_II260802140919497907529a > (999) CC(C)C1CC[NH2+]C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (999) -13.8 > (999) 393.47 > (999) 1.59 > (999) 111.2 > (999) 0.626 > (999) 1 > (999) 13 > (999) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100054a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 31.5960 121.1680 5.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.9230 5.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2910 121.5470 6.5970 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1760 121.5690 7.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8120 122.5390 8.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3070 8.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.2920 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.1240 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 120.0760 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.1740 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3220 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.3800 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 120.5490 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5510 119.3980 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 119.6020 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7300 120.9020 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4450 121.3150 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5730 122.6350 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5700 123.5060 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 123.1170 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5620 122.0220 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 121.8080 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 120.4610 13.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.1080 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 120.1640 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1660 15.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 120.1430 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 120.8950 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 121.6000 6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.3880 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 3 28 1 0 28 29 1 0 28 30 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1000) 52_2H42_II2608021409194979100054a > (1000) CCC(C(=O)Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1000) -13.8 > (1000) 409.45 > (1000) 2.9 > (1000) 120.8 > (1000) 0.491 > (1000) 0 > (1000) 14 > (1000) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101837a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.1110 121.7440 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 121.5710 7.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2790 120.1630 8.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.1190 9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 119.8560 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 119.8140 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 120.0220 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.2720 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 120.3270 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.5790 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 119.4920 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 119.7880 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.1190 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.6260 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 122.9340 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0590 123.8760 10.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 123.3200 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 122.1750 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 121.8630 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.5230 13.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.1950 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 120.1280 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 120.1330 15.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.9970 13.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5410 122.0150 7.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 121.4990 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2760 121.5960 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 122.8380 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 123.9390 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 123.5010 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 9 4 1 0 19 10 2 0 30 25 1 0 24 7 1 0 18 13 1 0 M CHG 1 25 1 M END > (1001) 52_2H42_II2608021409194979101837a > (1001) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCCCC1 > (1001) -13.8 > (1001) 407.5 > (1001) 1.31 > (1001) 99.0 > (1001) 0.606 > (1001) 1 > (1001) 13 > (1001) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102938a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0390 120.1280 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3830 120.0180 6.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 120.6570 6.1000 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1040 122.0670 5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 120.6300 7.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 119.1990 7.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 119.1760 7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.3140 8.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 120.1510 9.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.9110 9.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 119.7090 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 119.7570 11.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.0050 11.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.1960 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6380 120.5480 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.5210 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 119.8870 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9640 121.2350 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.8040 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0270 123.0970 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1370 124.0860 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 123.4150 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.2390 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 121.8530 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.0310 12.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.1490 14.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.6540 14.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.4280 15.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.5370 13.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 121.6470 7.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8860 121.6110 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (1002) 52_2H42_II2608021409194979102938a > (1002) C[NH2+]C(C)C1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1002) -13.8 > (1002) 422.51 > (1002) 1.11 > (1002) 114.4 > (1002) 0.58 > (1002) 1 > (1002) 12 > (1002) A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103388a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 29.6450 121.6200 5.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 122.2760 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 121.3060 7.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8970 120.4020 6.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1890 120.7330 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 120.2740 4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9510 121.3170 6.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.4320 8.2250 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0000 119.0580 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.2960 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.0680 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.9400 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.0380 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.2690 12.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.4040 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 120.6680 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 119.5850 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 119.8790 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8540 121.2080 10.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6000 121.7060 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 123.0110 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8810 123.9490 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 123.4050 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 122.2650 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 121.9550 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.4400 13.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 119.9550 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 119.9380 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.8730 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.9310 13.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 3 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1003) 52_2H42_II2608021409194979103388a > (1003) CCC(OC(C)=O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1003) -13.8 > (1003) 409.45 > (1003) 2.75 > (1003) 120.8 > (1003) 0.622 > (1003) 0 > (1003) 14 > (1003) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979103438a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3150 119.5820 5.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5830 120.6650 5.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 120.3680 6.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 121.5570 7.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9730 121.5840 7.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.2090 8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1910 120.1190 9.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.9180 10.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 119.8290 11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 119.9500 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.1570 12.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.2450 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8640 120.4540 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 119.3380 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 119.5840 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 120.8960 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.3490 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 122.6620 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1140 123.5640 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 123.1010 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0330 121.9850 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 121.7270 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.2240 13.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.4570 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.0150 14.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.8830 16.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 119.8350 13.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 122.6130 6.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 124.0230 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8360 122.0630 5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9010 122.7770 4.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 30 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1004) 52_2H42_II2608021409194979103438a > (1004) Cc1nn(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1C > (1004) -13.8 > (1004) 417.47 > (1004) 2.67 > (1004) 112.4 > (1004) 0.528 > (1004) 0 > (1004) 15 > (1004) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104003a RDKit 3D 30 36 0 0 0 0 0 0 0 0999 V2000 23.4410 120.8260 9.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.1080 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6010 120.0880 9.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7210 120.6960 9.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0490 120.2190 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0430 121.0810 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.5270 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 120.2010 9.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.4190 8.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5770 119.8390 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7540 121.0790 5.8990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3610 121.4460 5.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 121.9750 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 121.9390 7.6460 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9490 122.1470 6.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 123.5060 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2510 122.5620 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 119.7120 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 119.5320 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 119.8390 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 120.3370 11.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.7110 12.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.2010 14.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 119.8850 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.7640 15.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.6730 13.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 122.5060 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 122.9540 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 122.0610 10.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1750 122.3100 9.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 2 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 17 15 1 0 26 20 1 0 15 11 1 0 M END > (1005) 52_2H42_II2608021409194979104003a > (1005) Nc1nc2cc(-c3c(C4CC5C=CC4C54CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1005) -13.8 > (1005) 399.45 > (1005) 3.38 > (1005) 94.5 > (1005) 0.644 > (1005) 0 > (1005) 13 > (1005) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104149a RDKit 3D 28 33 0 0 0 0 0 0 0 0999 V2000 23.8950 123.9030 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8580 122.9880 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 123.4150 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8160 122.2890 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.0140 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 120.7340 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.4990 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 120.3170 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.3910 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1730 121.3890 7.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2920 122.7870 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 123.5200 6.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2050 122.3820 5.9330 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7970 121.7120 5.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 121.1390 6.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 120.0540 9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.9860 11.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1640 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.4120 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.6260 13.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.2550 14.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.1980 14.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.1730 15.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 120.1080 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6930 119.6250 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 119.8870 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.2070 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.6750 10.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 13 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 14 10 1 0 24 18 1 0 15 10 1 0 M END > (1006) 52_2H42_II2608021409194979104149a > (1006) Nc1nc2cc(-c3c(CC45CCC(C4)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1006) -13.8 > (1006) 375.43 > (1006) 3.04 > (1006) 94.5 > (1006) 0.734 > (1006) 0 > (1006) 13 > (1006) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104997a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.7080 122.7790 7.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 121.3060 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.8260 8.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3930 119.6480 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 120.0370 7.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5560 121.3080 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 121.1740 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1050 122.3920 6.5240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 119.7880 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1310 119.0860 7.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.5650 9.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.3350 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 120.0970 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 120.0760 12.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.3050 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.5650 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.8110 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 119.7130 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 119.9920 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8350 121.3180 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 121.8020 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 123.1130 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 124.0390 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.5230 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7280 122.3880 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 122.0960 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 120.3430 13.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 119.7910 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 119.7500 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.5770 15.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 119.8520 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1007) 52_2H42_II2608021409194979104997a > (1007) CCC(Cn1cc(Cl)cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1007) -13.8 > (1007) 437.89 > (1007) 3.35 > (1007) 112.4 > (1007) 0.495 > (1007) 0 > (1007) 12 > (1007) A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105195a RDKit 3D 30 36 0 0 0 0 0 0 0 0999 V2000 23.9350 123.6520 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 122.7680 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1860 123.2080 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8660 122.1100 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2590 121.8600 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.6050 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.3980 11.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.2610 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.3300 8.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5710 121.7340 8.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6030 121.8260 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.7660 5.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3580 119.5920 5.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 118.6440 6.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0140 119.3940 7.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5120 120.3900 6.5500 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9140 121.6280 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.0950 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 120.0430 11.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.1530 12.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.3280 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.4920 13.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.1280 14.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1490 15.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1380 16.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 120.1140 13.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.4990 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.7400 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 121.0340 10.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 121.4780 10.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 12 11 1 1 12 13 1 0 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 1 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 15 9 1 0 26 20 1 0 17 10 1 0 16 12 1 0 M END > (1008) 52_2H42_II2608021409194979105195a > (1008) Nc1nc2cc(-c3c(C4C5CC6OCC4C6C5)ccc4c3OCC(=O)N4)ccn2n1 > (1008) -13.8 > (1008) 403.44 > (1008) 2.45 > (1008) 103.8 > (1008) 0.681 > (1008) 0 > (1008) 16 > (1008) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105268a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1870 123.9830 6.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2990 122.9850 7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6210 121.5660 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 123.2790 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 122.8150 8.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 121.5280 7.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.4210 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.3720 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0600 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 119.9720 11.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 120.1620 12.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.4420 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.5530 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 120.7990 11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5020 119.7310 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 119.9960 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 121.2820 10.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5200 121.7470 10.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 123.0250 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7830 123.9210 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 123.4240 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 122.3260 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0650 122.0480 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.6610 13.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.2370 14.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 120.1680 15.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1280 16.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 120.0850 13.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5520 119.4000 8.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 119.8520 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5310 121.1720 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 122.0500 5.4960 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 6 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1009) 52_2H42_II2608021409194979105268a > (1009) CC(C)CCn1c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n[nH]c1=S > (1009) -13.8 > (1009) 450.53 > (1009) 3.28 > (1009) 128.2 > (1009) 0.398 > (1009) 0 > (1009) 16 > (1009) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105581b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9830 124.0670 9.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 123.1700 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 123.4730 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 122.4160 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1240 122.0830 11.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4770 120.7990 11.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.4740 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.3270 10.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.4870 8.6270 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5570 119.3140 7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4050 119.6740 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 120.9240 5.7110 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1790 121.7600 5.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4250 121.4270 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 122.3900 7.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7000 122.0760 8.0070 F 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 121.7840 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 121.8680 7.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 120.0290 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8580 11.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 120.0030 12.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.3140 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.4350 13.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.5650 14.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.0140 15.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 119.8140 16.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.8130 13.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4410 119.7920 11.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 120.1360 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 121.4350 11.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5780 121.9470 10.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (1010) 52_2H42_II2608021409194979105581b > (1010) Nc1nc2cc(-c3c(C4CCC([NH2+]CCF)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1010) -13.8 > (1010) 425.49 > (1010) 1.87 > (1010) 111.1 > (1010) 0.578 > (1010) 1 > (1010) 15 > (1010) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106394a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1950 124.0940 10.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 123.1420 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 123.5200 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0530 122.3680 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 122.0380 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.7430 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.4570 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 120.3590 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.5380 8.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 119.3810 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 119.7150 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 121.2230 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1920 121.4790 7.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1000 122.9460 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 123.8580 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4910 123.4680 7.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0840 124.2630 8.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6850 121.9960 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 121.1080 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 120.0320 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0010 119.8500 11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 119.9650 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.2590 12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.4110 13.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 119.8950 14.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.8060 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.6870 15.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.7970 13.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 119.6730 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 119.9850 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 121.3210 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8910 121.8370 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 19 13 1 0 M END > (1011) 52_2H42_II2608021409194979106394a > (1011) Nc1nc2cc(-c3c(N4CCCC45CCC(O)CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1011) -13.8 > (1011) 434.5 > (1011) 2.58 > (1011) 118.0 > (1011) 0.567 > (1011) 0 > (1011) 14 > (1011) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106676a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.3250 121.4230 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 120.7520 6.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5610 121.6880 6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 121.4000 7.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4410 120.1400 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.0740 9.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.9080 9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.8220 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.9290 11.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.1310 11.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.2150 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.5010 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 119.4360 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.7530 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 121.0880 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.6120 10.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 122.9160 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0310 123.8720 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 123.2790 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 122.1240 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.7890 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.2050 12.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.4910 14.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.0210 14.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.8830 15.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8190 13.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 121.3360 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0360 122.2560 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 123.3760 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 122.6460 7.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 30 1 M END > (1012) 52_2H42_II2608021409194979106676a > (1012) COCC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC[NH2+]1 > (1012) -13.8 > (1012) 409.47 > (1012) 0.59 > (1012) 120.4 > (1012) 0.567 > (1012) 1 > (1012) 13 > (1012) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106914a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.7490 121.7390 6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 121.3940 7.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 122.6000 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.1720 8.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.1040 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.9820 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.9110 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9850 12.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 120.1430 12.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.2150 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 120.4640 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.3810 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.6670 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 120.9890 10.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 121.4770 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9520 122.7790 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0120 123.7030 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 123.1780 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8900 122.0470 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 121.7490 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.1840 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.4830 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.0580 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9310 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.8860 13.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 121.1590 6.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 122.3800 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8500 121.8330 5.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6260 120.3330 4.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 120.1660 5.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (1013) 52_2H42_II2608021409194979106914a > (1013) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCCC1 > (1013) -13.8 > (1013) 407.5 > (1013) 1.31 > (1013) 99.0 > (1013) 0.606 > (1013) 1 > (1013) 14 > (1013) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107039a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5740 121.6800 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 121.6280 7.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.2360 8.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 119.3880 7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 120.2460 6.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2210 119.8240 7.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2590 120.7210 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 121.3630 5.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 35.8950 121.6610 4.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7600 120.4600 4.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.1620 5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2950 120.1590 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8920 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 119.7670 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 119.9100 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.1710 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.2940 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.5290 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9830 119.4310 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 119.7060 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 121.0290 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 121.5130 10.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1990 122.8240 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2540 123.7490 9.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 123.2340 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 122.0990 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 121.8090 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.2590 13.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.4380 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.9500 14.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.7900 15.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.7590 13.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 9 1 M END > (1014) 52_2H42_II2608021409194979107039a > (1014) CCN(CC1CCC([NH3+])CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1014) -13.8 > (1014) 436.54 > (1014) 1.94 > (1014) 125.4 > (1014) 0.561 > (1014) 1 > (1014) 12 > (1014) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979109061a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9350 123.9830 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 123.0740 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 123.4940 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.3740 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 122.1060 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6720 120.8290 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.6060 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.6840 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.9970 8.5420 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7730 122.4040 8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 122.2090 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.9130 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9000 120.0150 7.4600 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9230 118.8600 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 119.0900 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 117.8990 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 118.2170 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.4750 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 120.1720 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.0890 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.3060 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.1950 13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.1640 14.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.7250 14.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.4070 15.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.7640 13.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 119.7200 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 119.9800 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 121.2960 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.7610 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 14 1 0 26 20 1 0 M CHG 1 9 1 M END > (1015) 52_2H42_II2608021409194979109061a > (1015) Nc1nc2cc(-c3c([NH+]4CCCC4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1015) -13.8 > (1015) 405.48 > (1015) 1.79 > (1015) 99.0 > (1015) 0.617 > (1015) 1 > (1015) 14 > (1015) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979111496a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9340 123.8770 10.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 122.9700 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.3990 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 122.2800 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 122.0120 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6380 120.7340 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 120.5050 11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 120.4040 10.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.5620 8.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 121.5520 7.5910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0140 121.6760 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 120.6180 5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0440 120.7240 5.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 120.9810 7.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2660 122.0600 7.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 123.3420 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 122.9030 8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.2000 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 120.0830 11.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.1660 12.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.3740 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.5010 13.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.1830 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 120.0980 15.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.0220 16.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 120.0610 13.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.6230 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.8810 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 121.1980 10.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 121.6590 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 1 0 26 20 1 0 17 10 1 0 M CHG 1 15 1 M END > (1016) 52_2H42_II2608021409194979111496a > (1016) Nc1nc2cc(-c3c(CC45CCCC4[NH2+]CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1016) -13.8 > (1016) 405.48 > (1016) 1.36 > (1016) 111.1 > (1016) 0.609 > (1016) 1 > (1016) 16 > (1016) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113096a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.9270 119.8000 4.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5300 121.0070 5.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2340 122.1420 5.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6590 123.1040 5.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 122.5570 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5000 121.2210 6.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4860 120.2670 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.9060 7.8660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1750 120.6070 9.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.4260 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 120.1640 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 120.0870 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.2660 11.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.5270 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 120.6900 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 119.5730 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 119.7710 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 121.0310 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.4310 9.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 122.7160 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 123.5630 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 123.1780 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.1150 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 121.9070 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.1400 12.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.2210 14.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.7900 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.5080 15.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.8030 13.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 122.4330 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 123.2660 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 6 2 1 0 14 9 1 0 24 15 2 0 31 5 1 0 29 12 1 0 23 18 1 0 M END > (1017) 52_2H42_II2608021409194979113096a > (1017) Cn1nnc2c1CC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CC2 > (1017) -13.8 > (1017) 416.45 > (1017) 1.71 > (1017) 125.2 > (1017) 0.509 > (1017) 0 > (1017) 14 > (1017) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979113348a RDKit 3D 30 36 0 0 0 0 0 0 0 0999 V2000 24.1950 124.1320 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1020 123.1750 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 123.5360 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.3820 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 122.0390 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.7480 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.4400 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.3530 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.5360 8.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5130 121.9160 7.9170 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0620 121.9920 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.5500 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 119.6790 7.8380 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0340 119.5810 7.4590 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6270 120.4140 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9470 5.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5460 121.8750 6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.1010 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.9200 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0040 12.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.2690 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.3280 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.4160 14.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.9370 14.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.7350 16.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.8030 13.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.6900 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 120.0150 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 121.3510 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 121.8800 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 6 15 16 2 0 15 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 26 20 1 0 14 9 1 0 17 10 1 0 M END > (1018) 52_2H42_II2608021409194979113348a > (1018) Nc1nc2cc(-c3c(C45C6CCC4C5C(=O)C6)ccc4c3OCC(=O)N4)ccn2n1 > (1018) -13.8 > (1018) 401.43 > (1018) 2.18 > (1018) 111.6 > (1018) 0.681 > (1018) 0 > (1018) 13 > (1018) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979114918a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 35.6160 123.9880 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7020 123.4640 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2450 124.1460 5.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4740 122.1400 6.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4100 121.5600 5.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 120.8090 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 121.2980 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3030 122.7650 7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.3540 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 120.2150 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.9980 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0990 119.8570 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 119.9380 12.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.1580 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.2980 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 120.5220 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9710 119.4270 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6650 119.6940 10.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 121.0050 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 121.4760 10.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 122.7800 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1480 123.6940 10.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 123.1920 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 122.0700 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.7880 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9800 120.1870 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.3850 14.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.9190 14.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7420 15.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 119.7720 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1019) 52_2H42_II2608021409194979114918a > (1019) CC(=O)OCC=C(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1019) -13.8 > (1019) 407.43 > (1019) 2.36 > (1019) 120.8 > (1019) 0.492 > (1019) 0 > (1019) 12 > (1019) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021409194979114983a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.5810 121.3020 5.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9810 121.6970 5.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2640 122.8960 5.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8080 121.2190 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3850 120.4300 7.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 121.6630 6.8200 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0950 120.8960 5.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 119.4670 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1330 119.4350 7.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.1040 8.6290 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8700 120.0700 10.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 119.9000 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 119.8610 11.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 120.0100 12.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.2030 12.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0640 120.2420 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 120.4760 11.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.3820 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.6490 11.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 120.9640 10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.4380 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 122.7440 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8920 123.6600 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 123.1610 10.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 122.0350 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1810 121.7510 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.3070 13.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.5950 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1630 15.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0750 16.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.9430 13.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 121.5470 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1020) 52_2H42_II2608021409194979114983a > (1020) CN(C)C(=O)C1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1020) -13.8 > (1020) 434.5 > (1020) 2.67 > (1020) 114.8 > (1020) 0.655 > (1020) 0 > (1020) 18 > (1020) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979115804a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1220 123.8760 9.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0370 122.9700 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 123.3790 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 122.2670 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3120 121.9910 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7430 120.7100 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4820 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 120.4920 10.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 120.7290 8.6010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2720 121.8630 8.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 119.5120 7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4870 119.3560 6.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 119.9450 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 121.3340 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5350 121.5410 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 120.1870 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 119.1470 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 120.2590 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 120.0170 11.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.0090 12.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2410 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.2050 13.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.2020 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.7680 15.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.5050 16.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.7430 13.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 119.6080 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.8760 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.1950 10.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 121.6690 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 1 0 26 20 1 0 M CHG 1 12 1 M END > (1021) 52_2H42_II2608021409194979115804a > (1021) Nc1nc2cc(-c3c(C(O)C[NH2+]C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1021) -13.8 > (1021) 409.47 > (1021) 0.85 > (1021) 131.4 > (1021) 0.494 > (1021) 1 > (1021) 12 > (1021) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979118269a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.1760 121.9390 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 122.9530 6.1060 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6490 124.2550 5.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7770 122.8110 7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2730 122.7000 7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 121.4470 7.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 121.1680 6.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6440 119.8680 6.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 119.3460 7.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.3060 8.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 120.1670 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.9300 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9570 119.7960 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 119.9190 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.1710 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.2990 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 120.5710 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.4870 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 119.7830 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.1150 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 121.6100 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 122.9200 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0730 123.8580 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 123.3150 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 122.1740 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3350 121.8620 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.2430 13.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.5000 14.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.9720 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8030 15.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.7650 13.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1022) 52_2H42_II2608021409194979118269a > (1022) CC(O)CCn1ccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1022) -13.8 > (1022) 419.45 > (1022) 1.94 > (1022) 132.6 > (1022) 0.45 > (1022) 0 > (1022) 14 > (1022) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979120258a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 29.4080 117.8400 6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 119.2450 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 119.7970 7.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.6520 8.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 121.9220 7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 122.4460 7.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 122.6100 8.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3220 122.4030 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 123.5510 5.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1120 121.0760 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7510 122.4660 7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2060 120.3810 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 120.0710 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 119.8230 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 119.8910 12.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8120 120.2040 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.4560 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8680 120.7140 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 119.6230 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6020 119.9090 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 121.2360 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 121.7280 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 123.0370 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1860 123.9670 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.4380 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 122.3010 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4440 122.0010 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.2120 13.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.2850 14.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.7300 14.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.4570 15.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.6140 13.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1023) 52_2H42_II2608021409194979120258a > (1023) CCCN(C(=O)CC(C)(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1023) -13.8 > (1023) 436.52 > (1023) 3.49 > (1023) 114.8 > (1023) 0.633 > (1023) 0 > (1023) 14 > (1023) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497912080a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.4510 122.4820 7.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 123.3360 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 122.8580 7.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 121.4580 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 121.1210 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6940 119.7800 6.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 118.9110 7.5370 S 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.3320 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.2100 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 119.9440 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 119.8270 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 119.9640 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.2280 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.3660 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8470 120.6520 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 119.5990 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 119.9170 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 121.2390 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 121.7570 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1400 123.0470 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2040 123.9930 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.4060 10.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.2650 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 121.9310 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 120.4170 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.9750 14.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.9080 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8410 15.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.8590 13.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1024) 52_2H42_II260802140919497912080a > (1024) CCCc1ccsc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1024) -13.8 > (1024) 405.48 > (1024) 3.99 > (1024) 94.5 > (1024) 0.535 > (1024) 0 > (1024) 14 > (1024) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121136a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3200 124.6310 5.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4990 123.4620 6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 123.6450 6.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4290 122.6230 7.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 121.3930 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 120.2900 7.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.5980 8.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.4080 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 120.1390 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 119.9400 11.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.0050 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.2560 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.4430 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 120.6830 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5870 119.5800 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 119.8520 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8480 121.1770 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 121.6530 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 122.9660 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.8870 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.3830 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.2520 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 121.9660 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 120.2750 13.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.3790 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7260 119.8980 14.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 119.6790 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.7860 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2760 121.1890 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8670 119.8160 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0520 122.2280 6.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1025) 52_2H42_II2608021409194979121136a > (1025) Cc1cnc(OCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)n1 > (1025) -13.8 > (1025) 417.43 > (1025) 2.3 > (1025) 129.6 > (1025) 0.517 > (1025) 0 > (1025) 13 > (1025) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121306b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.7240 122.3110 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.8220 8.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0480 120.5350 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 120.2850 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 120.0050 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 119.9780 12.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.2300 11.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.5110 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7400 120.7720 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 119.7010 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 119.9990 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.3190 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.8270 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0080 123.1250 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0690 124.0670 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 123.5000 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.3590 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 122.0430 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.1630 12.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.2070 14.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 119.7030 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.3970 15.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 119.6710 13.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1610 119.9270 7.0170 N 0 0 1 0 0 0 0 0 0 0 0 0 30.1560 119.0880 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.6570 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4640 120.1420 6.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4880 120.2510 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5780 119.5240 6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1530 119.0190 5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8670 119.3850 5.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 8 3 1 0 18 9 2 0 31 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (1026) 52_2H42_II2608021409194979121306b > (1026) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)Cc1ccco1 > (1026) -13.8 > (1026) 419.47 > (1026) 1.68 > (1026) 112.1 > (1026) 0.454 > (1026) 1 > (1026) 14 > (1026) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979121306c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.5910 122.3070 7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.8460 7.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9110 120.5860 9.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.4320 9.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 120.1810 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.0870 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.2450 11.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.4960 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 120.6560 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.5210 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.7290 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 121.0160 10.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6150 121.4370 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 122.7460 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7280 123.6200 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 123.2080 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 122.1140 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 121.8950 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.1100 12.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.1860 14.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.7810 14.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.5020 15.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8100 13.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8610 119.8750 6.8930 N 0 0 1 0 0 0 0 0 0 0 0 0 29.8730 118.8010 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4090 120.5420 5.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 120.3810 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7100 119.7570 4.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0320 119.9660 5.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9270 120.7000 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6230 120.9610 6.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 8 3 1 0 18 9 2 0 31 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (1027) 52_2H42_II2608021409194979121306c > (1027) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)Cc1ccco1 > (1027) -13.8 > (1027) 419.47 > (1027) 1.68 > (1027) 112.1 > (1027) 0.454 > (1027) 1 > (1027) 12 > (1027) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979122660a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0430 123.6340 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 122.7430 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 123.1910 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.0830 10.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 121.8390 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 120.5710 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.3620 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2100 120.2560 9.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.2950 7.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2630 118.9760 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5370 119.3920 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.6760 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.3530 7.5250 N 0 0 2 0 0 0 0 0 0 0 0 0 30.4420 122.5970 6.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 122.4630 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9120 123.1530 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1960 122.8690 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2230 121.7640 5.8220 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 121.6430 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.0610 9.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0960 120.0000 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 120.1130 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.2880 11.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.4460 12.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.0740 14.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.1080 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1060 15.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 120.0740 13.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 119.4430 10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6200 119.6770 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 120.9870 10.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 121.4280 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 2 0 28 22 1 0 M CHG 1 13 1 M END > (1028) 52_2H42_II2608021409194979122660a > (1028) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4ccsc4)ccc4c3OCC(=O)N4)ccn2n1 > (1028) -13.8 > (1028) 447.54 > (1028) 2.29 > (1028) 99.0 > (1028) 0.446 > (1028) 1 > (1028) 16 > (1028) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123069a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1000 124.0300 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0010 123.0690 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 123.3990 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 122.2490 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 121.8810 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6380 120.5960 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.2790 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.1540 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.2910 8.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0910 119.4610 8.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 118.9560 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6460 119.0380 6.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 118.4990 6.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2330 121.7470 7.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3310 122.8440 8.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6930 122.6220 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 122.0060 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.9280 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 119.7870 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 119.8900 12.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.1390 12.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.2030 13.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.4580 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 119.9280 14.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.7540 15.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.7280 13.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.5800 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 119.9270 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 121.2490 10.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 121.7910 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 14 1 0 26 20 1 0 M CHG 1 13 -1 M END > (1029) 52_2H42_II2608021409194979123069a > (1029) Nc1nc2cc(-c3c(C(CC(=O)[O-])C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1029) -13.8 > (1029) 406.42 > (1029) 1.33 > (1029) 134.7 > (1029) 0.653 > (1029) -1 > (1029) 15 > (1029) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123335a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.1690 120.9990 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4560 121.3030 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3490 120.2870 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 120.9180 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8320 120.4560 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 121.3380 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.8020 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.5930 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6010 120.8460 8.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 122.2640 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 122.4260 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 123.2630 6.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 121.7770 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 119.9400 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5060 120.0860 7.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8130 119.1790 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4760 118.1000 6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 117.9320 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 118.8430 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.1260 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.8570 11.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.0460 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.5130 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.7660 13.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.2200 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.8960 14.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.6890 15.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.7880 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5760 122.7810 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3120 123.2160 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 122.2950 10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 122.5300 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 11 1 0 19 14 1 0 28 22 1 0 M END > (1030) 52_2H42_II2608021409194979123335a > (1030) Nc1nc2cc(-c3c(N(CC4CC4)c4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (1030) -13.8 > (1030) 426.48 > (1030) 3.86 > (1030) 97.8 > (1030) 0.503 > (1030) 0 > (1030) 13 > (1030) A:MG502;A:H613;A:N661;A:N662;A:S663;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979125375a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.4330 123.6510 6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2170 122.4020 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 121.1110 6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4930 120.5750 5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 119.6900 6.8690 N 0 0 2 0 0 0 0 0 0 0 0 0 30.0920 118.5650 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.5030 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.3870 9.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 120.1770 9.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 120.0640 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.1510 11.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.3520 11.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.4750 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.7080 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 119.6040 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2900 119.8740 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8540 121.1940 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5980 121.6760 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 122.9880 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8350 123.9100 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 123.3980 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2650 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 121.9830 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.4940 12.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.0550 14.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.0620 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 120.0170 15.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 120.0600 13.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0460 120.3760 6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0980 121.1410 6.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5790 122.3560 6.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4560 123.4380 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 3 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 1 M END > (1031) 52_2H42_II2608021409194979125375a > (1031) Cc1c(C[NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cnn1C > (1031) -13.8 > (1031) 433.5 > (1031) 0.57 > (1031) 116.8 > (1031) 0.424 > (1031) 1 > (1031) 14 > (1031) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979127802a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8520 123.5970 10.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.7160 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 123.1800 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.0810 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.8490 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.5900 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.4070 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.2390 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.2850 8.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 121.6340 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 121.5560 6.5920 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2460 120.7880 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 119.3010 6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 119.2880 6.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9830 119.2330 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.6530 5.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6750 120.6900 4.4050 F 0 0 0 0 0 0 0 0 0 0 0 0 31.5700 120.9890 5.4200 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.0080 9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.9610 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.1300 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.3480 12.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.5630 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.1560 14.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1670 14.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.1710 15.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 120.1000 13.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.4550 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.6770 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 120.9780 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.4060 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 15 9 1 0 27 21 1 0 16 11 1 0 M END > (1032) 52_2H42_II2608021409194979127802a > (1032) Nc1nc2cc(-c3c(N4CC5CCC(C4)C5(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1032) -13.8 > (1032) 426.43 > (1032) 2.79 > (1032) 97.8 > (1032) 0.654 > (1032) 0 > (1032) 16 > (1032) A:H613;A:N661;A:N662;A:S663;A:Y664;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497912812b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.4530 121.2690 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 121.4920 6.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0020 121.8050 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5160 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.3390 9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 120.1520 9.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.9910 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0270 12.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.2200 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.3790 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.5730 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 119.4440 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 119.6760 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 120.9830 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7110 121.4230 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8580 122.7390 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8720 123.6300 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 123.1910 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.0810 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 121.8380 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.2110 13.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.3710 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.9370 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.7430 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.8400 13.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1990 122.1280 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2740 123.3290 7.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4840 123.9150 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6340 123.3570 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4710 122.1360 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 121.5130 6.1510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1033) 52_2H42_II260802140919497912812b > (1033) CN(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ncccn1 > (1033) -13.8 > (1033) 416.45 > (1033) 1.78 > (1033) 123.6 > (1033) 0.505 > (1033) 0 > (1033) 13 > (1033) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128170b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.0000 120.2170 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.4600 7.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 119.0880 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 121.0270 8.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.7350 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 120.4790 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 120.2160 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.1800 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.4020 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.6790 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 120.8740 10.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 119.7500 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 119.9800 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 121.2820 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4870 121.7170 10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 123.0280 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6600 123.9140 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 123.4770 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 122.3750 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0240 122.1320 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.4120 13.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 119.8060 14.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.7950 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.6100 15.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.9360 13.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 121.5140 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 122.8850 6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 123.8580 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 123.4860 5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1870 122.1400 5.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2440 121.1640 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1034) 52_2H42_II2608021409194979128170b > (1034) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (1034) -13.8 > (1034) 413.48 > (1034) 3.83 > (1034) 94.5 > (1034) 0.53 > (1034) 0 > (1034) 16 > (1034) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128699a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.1730 120.5800 9.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4110 120.9710 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4010 120.0420 9.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 120.7460 10.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8350 120.3950 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 121.3490 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.9360 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.9420 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 121.3520 8.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6750 120.2440 7.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8730 120.9310 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 121.6290 5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2970 121.3520 5.7530 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5050 119.8260 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 119.1770 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 121.8920 7.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6900 123.4260 7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0960 123.8650 7.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.5350 9.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 120.1470 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.1480 12.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.5390 11.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.6210 13.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 119.8590 14.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 119.6740 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.3920 15.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.7840 13.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 122.7380 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 123.0620 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 122.0790 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 122.2100 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 6 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 9 1 0 27 21 1 0 15 10 1 0 M CHG 1 18 1 M END > (1035) 52_2H42_II2608021409194979128699a > (1035) Nc1nc2cc(-c3c(C4C5CCC(CC5)C4C[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (1035) -13.8 > (1035) 419.51 > (1035) 2.07 > (1035) 122.2 > (1035) 0.6 > (1035) 1 > (1035) 13 > (1035) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979129364a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.9470 121.3670 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4070 121.7770 6.4550 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0770 120.9690 5.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4870 120.8290 5.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 122.0150 6.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 122.3350 7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 121.7370 7.7520 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3430 120.3110 8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.2580 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 120.0830 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 120.0430 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1740 12.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.3560 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.4030 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6110 120.6170 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6560 119.5050 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.7580 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 121.0710 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6290 121.5270 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.8380 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8440 123.7420 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 123.2690 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7740 122.1530 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 121.8870 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.5550 13.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.1720 14.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.2050 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.2140 15.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 120.1540 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1036) 52_2H42_II2608021409194979129364a > (1036) CC1COCCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1036) -13.8 > (1036) 393.45 > (1036) 2.52 > (1036) 103.8 > (1036) 0.709 > (1036) 0 > (1036) 14 > (1036) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129696b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2750 123.7200 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2460 122.8100 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 123.2110 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1970 122.0960 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5760 121.8060 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0380 120.5470 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.3030 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 120.2180 9.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.3410 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 120.9640 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.5830 6.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3670 121.5060 5.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4220 122.3950 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2790 123.6020 6.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9550 124.6640 5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0480 124.5140 4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2770 124.2070 5.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7660 123.2570 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 122.1200 7.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.9660 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2130 119.8090 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.9030 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.1480 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0520 120.1920 13.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.3480 14.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.8670 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6770 15.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.7200 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 119.4750 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 119.7510 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 121.0500 10.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0930 121.5310 9.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 14 1 0 M END > (1037) 52_2H42_II2608021409194979129696b > (1037) Nc1nc2cc(-c3c(Cc4nnc(C5CCCC5)o4)ccc4c3OCC(=O)N4)ccn2n1 > (1037) -13.8 > (1037) 431.46 > (1037) 2.94 > (1037) 133.5 > (1037) 0.504 > (1037) 0 > (1037) 11 > (1037) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130151a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.1940 123.8270 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1290 122.8800 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 123.2620 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 122.1120 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 121.7910 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8400 120.5000 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.2300 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.0540 9.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.1230 8.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2630 121.2650 7.3680 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4100 122.5780 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 123.7020 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 123.2120 6.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5350 121.9800 6.4900 N 0 0 2 0 0 0 0 0 0 0 0 0 34.6490 121.6150 5.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0370 121.9830 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9880 122.0560 7.3760 F 0 0 0 0 0 0 0 0 0 0 0 0 36.3400 123.2310 5.5770 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 120.8060 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 119.8140 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0230 119.7370 11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 119.9130 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.1630 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.2980 13.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.5240 14.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0420 14.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.9190 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 119.8120 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8480 119.4210 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 119.7270 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 121.0610 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 121.5740 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 16 18 1 0 14 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 M CHG 1 14 1 M END > (1038) 52_2H42_II2608021409194979130151a > (1038) Nc1nc2cc(-c3c(CC4CCC[NH+](CC(F)F)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1038) -13.8 > (1038) 443.48 > (1038) 1.41 > (1038) 99.0 > (1038) 0.554 > (1038) 1 > (1038) 12 > (1038) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913050a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.6510 123.0690 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 122.9100 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 121.5050 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.9790 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 121.7080 5.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 119.6470 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 119.3150 7.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.4360 8.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2330 120.2710 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 120.0280 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 119.8720 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.9480 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.1860 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.3520 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9090 120.6020 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9480 119.5060 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6430 119.7860 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 121.1120 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 121.5970 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1600 122.9080 10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 123.8350 10.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 123.3160 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1020 122.1810 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 121.8870 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.3190 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 119.8410 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 119.8030 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 119.7090 15.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.8110 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1039) 52_2H42_II260802140919497913050a > (1039) CCc1c(C)coc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1039) -13.8 > (1039) 389.42 > (1039) 3.44 > (1039) 107.7 > (1039) 0.556 > (1039) 0 > (1039) 14 > (1039) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913095b RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 24.1450 123.9690 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 123.0400 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 123.4290 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.2980 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 121.9890 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 120.7090 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.4430 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1480 120.2880 9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.3880 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 121.7680 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9860 122.3700 6.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7390 123.6020 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 123.5580 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3340 122.2970 5.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 121.4140 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 120.0680 9.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0370 119.9940 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.1360 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.3600 12.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.5660 13.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.1550 14.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1390 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.1180 15.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 120.0800 13.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.6370 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 119.9330 10.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 121.2520 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9110 121.7480 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 11 1 0 24 18 1 0 M END > (1040) 52_2H42_II260802140919497913095b > (1040) Nc1nc2cc(-c3c(CCC4C=CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1040) -13.8 > (1040) 375.43 > (1040) 3.21 > (1040) 94.5 > (1040) 0.683 > (1040) 0 > (1040) 13 > (1040) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979131324b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.8460 121.2480 7.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6110 121.9740 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9340 121.1900 6.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 121.7410 5.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2020 122.6750 7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 122.2490 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.7810 8.0200 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3310 120.5090 9.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 120.3040 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1690 120.0720 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.0450 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 120.2550 11.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.4950 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9760 120.7540 10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0320 119.6840 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 119.9710 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 121.2770 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0210 121.7560 9.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1920 123.0360 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2250 123.9420 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 123.4280 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1500 122.3190 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 122.0270 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.2920 12.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 119.7850 14.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.7470 14.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.5930 15.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.8380 13.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 119.8270 6.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4410 118.6880 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 120.5870 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 31 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 7 1 M END > (1041) 52_2H42_II2608021409194979131324b > (1041) CCOC1CC[NH+](c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C1 > (1041) -13.8 > (1041) 423.5 > (1041) 1.41 > (1041) 108.2 > (1041) 0.586 > (1041) 1 > (1041) 12 > (1041) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131872a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.9430 119.6410 6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 119.5620 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.8610 8.4040 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5750 121.7600 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 123.0690 7.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 123.5770 6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 122.6490 6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 122.8580 5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 121.0800 6.5140 S 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.5430 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 120.3630 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 120.1070 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.0410 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2190 12.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.4590 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.6090 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.4650 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.6720 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 120.9650 10.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.3780 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 122.6910 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 123.5590 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.1630 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.0740 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.8560 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8020 120.1160 13.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.1910 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 119.7720 14.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.5090 15.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7730 13.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1042) 52_2H42_II2608021409194979131872a > (1042) CCC(c1ncc(C)s1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1042) -13.8 > (1042) 420.5 > (1042) 3.62 > (1042) 107.4 > (1042) 0.522 > (1042) 0 > (1042) 13 > (1042) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979131941a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.8960 122.7440 8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 121.4980 7.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 121.6970 6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.1900 8.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.1230 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.8140 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.7330 11.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9460 12.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2260 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2220 120.3050 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 120.5150 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.3910 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 119.6330 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 120.9460 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.3950 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9520 122.7110 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9860 123.6100 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 123.1550 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 122.0380 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 121.7860 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.3770 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.5160 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.0610 14.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.9430 15.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.8390 13.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 121.4490 6.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.1500 6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6810 120.1820 5.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0900 119.7900 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 27 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (1043) 52_2H42_II2608021409194979131941a > (1043) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH2+]C1CC1 > (1043) -13.8 > (1043) 393.47 > (1043) 1.36 > (1043) 111.1 > (1043) 0.606 > (1043) 1 > (1043) 12 > (1043) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979132142a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.2080 124.3230 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 123.3650 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.6860 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.5420 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4110 122.1760 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7920 120.8960 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.5730 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0800 120.5280 9.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.8020 7.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.0230 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2930 118.5900 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 118.0430 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5050 117.5000 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 120.6460 5.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 121.8800 5.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 121.9770 7.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5730 123.2340 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0680 123.2610 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 124.1470 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.2300 9.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 119.9770 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 120.0160 11.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7810 120.3110 11.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.4160 12.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 119.8380 13.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.7340 14.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.5570 15.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.7830 13.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 119.8870 9.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 120.2350 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.5500 10.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 122.0950 9.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 9 2 0 19 17 1 0 28 22 1 0 13 11 1 0 M END > (1044) 52_2H42_II2608021409194979132142a > (1044) Nc1nc2cc(-c3c(-c4c(C5CC5)noc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1044) -13.8 > (1044) 428.45 > (1044) 3.72 > (1044) 120.6 > (1044) 0.508 > (1044) 0 > (1044) 15 > (1044) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133131b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8960 123.8280 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8580 122.9190 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 123.3520 10.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.2310 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.9660 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.6910 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.4750 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 120.5060 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.7710 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4370 120.3760 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4320 119.3100 6.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 121.3920 7.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3830 121.1250 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 122.4290 5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5670 123.3110 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6520 122.6080 7.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2110 121.4600 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5290 120.4660 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.2950 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 120.0480 11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.0190 12.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.2310 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7490 120.1540 13.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.2570 14.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 119.7870 15.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 119.5190 16.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7490 13.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.5750 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 119.8280 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 121.1450 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.6040 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (1045) 52_2H42_II2608021409194979133131b > (1045) Nc1nc2cc(-c3c(CC(=O)OC4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1045) -13.8 > (1045) 423.43 > (1045) 1.57 > (1045) 130.1 > (1045) 0.605 > (1045) 0 > (1045) 13 > (1045) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979136500a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.6990 119.0610 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0850 119.0750 7.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.4400 8.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4630 121.2160 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 120.6230 6.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1040 121.6850 6.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 122.8090 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2900 124.0770 6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6210 122.5800 7.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9940 120.3160 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 120.0510 9.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.9350 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.0690 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.3280 11.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.4640 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 120.7340 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.6480 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.9430 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 121.2740 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.7710 10.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 123.0800 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0430 124.0160 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 123.4750 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 122.3350 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 122.0260 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.5080 13.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.1060 14.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.0250 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.9560 15.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.9650 13.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1046) 52_2H42_II2608021409194979136500a > (1046) CCC(c1noc(C)n1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1046) -13.8 > (1046) 405.42 > (1046) 2.54 > (1046) 133.5 > (1046) 0.529 > (1046) 0 > (1046) 13 > (1046) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138155a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.9980 121.2090 4.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 122.1390 5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7270 122.7410 5.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9230 123.4810 6.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1240 124.2680 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 123.3850 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 122.5200 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 122.0790 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.5830 8.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3600 119.8900 7.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 120.3590 9.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 120.1080 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.8920 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 119.9360 12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.1900 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.4030 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 120.6550 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.5590 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 119.8390 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 121.1650 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.6520 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 122.9620 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0060 123.8900 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 123.3700 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.2350 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.9400 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8020 120.1870 13.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.3200 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.8090 14.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.5700 15.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.6990 13.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1047) 52_2H42_II2608021409194979138155a > (1047) Cc1nn(C)cc1CC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1047) -13.8 > (1047) 417.47 > (1047) 2.7 > (1047) 112.4 > (1047) 0.528 > (1047) 0 > (1047) 14 > (1047) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138403b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1890 124.2070 10.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 123.2390 10.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 123.5680 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0090 122.4100 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3730 122.0390 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 120.7510 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.4230 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.2040 9.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.2860 7.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 119.3100 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6290 119.9310 5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 121.2030 5.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 121.4020 7.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1360 122.7100 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 122.7530 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2380 123.9500 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 122.6320 5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.8830 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.7860 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 119.9920 11.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.3050 11.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.5560 12.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.1430 14.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 120.0200 14.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9670 15.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.9050 13.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.7270 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 120.0800 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 121.4100 9.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 121.9630 9.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (1048) 52_2H42_II2608021409194979138403b > (1048) Nc1nc2cc(-c3c(-c4ccnn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1048) -13.8 > (1048) 401.43 > (1048) 2.58 > (1048) 112.4 > (1048) 0.544 > (1048) 0 > (1048) 13 > (1048) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138875a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.4130 123.1860 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1490 123.4990 7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 122.7680 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 121.6240 6.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 121.7360 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.3430 8.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9350 120.2660 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1230 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.0700 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 120.1600 12.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.3170 11.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.3870 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 120.5830 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.4540 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.6880 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9310 120.9950 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.4330 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 122.7480 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8360 123.6390 10.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 123.2010 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.0940 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.8520 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.4670 13.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1040 14.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 120.1420 14.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1330 15.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.1220 13.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 119.4230 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.3120 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 119.9230 5.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 2 0 29 4 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1049) 52_2H42_II2608021409194979138875a > (1049) C=CCN1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1=O > (1049) -13.8 > (1049) 404.43 > (1049) 1.81 > (1049) 114.8 > (1049) 0.641 > (1049) 0 > (1049) 15 > (1049) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138955a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 35.7470 121.7530 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4680 122.4060 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6490 123.7860 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2900 121.7610 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 122.2740 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 122.0400 8.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5580 122.5700 7.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.6020 8.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9290 119.4810 7.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 120.4070 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.1560 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 120.0010 11.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.0850 12.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.3320 12.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.4990 11.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.7660 11.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.7020 11.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 119.9970 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 121.3070 10.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 121.8030 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 123.0930 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1340 124.0210 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 123.4700 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 122.3430 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 122.0310 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.4780 13.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 119.9780 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.9410 15.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.8490 16.1860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.9490 13.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1050) 52_2H42_II2608021409194979138955a > (1050) CC(C)=CCC(O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1050) -13.8 > (1050) 407.47 > (1050) 3.13 > (1050) 114.8 > (1050) 0.56 > (1050) 0 > (1050) 15 > (1050) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979139622a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.6670 119.9230 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3260 120.9990 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 121.9230 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6330 121.7500 6.6350 N 0 0 2 0 0 0 0 0 0 0 0 0 30.2180 120.7930 5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 119.3720 6.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 119.2730 7.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8440 117.9140 7.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.2030 8.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8800 120.1820 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 120.0590 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8460 120.0470 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.1580 12.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.2980 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.3250 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6050 120.5130 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 119.3840 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 119.6200 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9060 120.9310 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.3770 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 122.6890 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8920 123.5790 9.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.1360 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 122.0280 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 121.7830 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.4760 13.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.1520 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.2120 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.2460 16.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 120.1630 13.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 121.6410 8.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1051) 52_2H42_II2608021409194979139622a > (1051) C=CC[NH+]1CCC(O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1051) -13.8 > (1051) 421.48 > (1051) 0.23 > (1051) 119.2 > (1051) 0.448 > (1051) 1 > (1051) 16 > (1051) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979139681a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 25.9000 121.5880 6.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 120.6770 6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9840 119.9290 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1240 119.0050 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 119.6970 7.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.9390 8.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9830 122.2080 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 120.6600 9.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 120.2330 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 119.9560 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0880 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.5040 11.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.8020 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 121.2540 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4040 122.6600 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1110 123.0160 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 122.0470 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.2020 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3930 120.9570 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1290 120.5810 9.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 120.0100 9.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 120.7010 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 120.3220 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.6920 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1220 14.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.8660 14.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6550 15.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.8220 13.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1052) 52_2H42_II2608021409194979139681a > (1052) CC#CCCC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1052) -13.8 > (1052) 375.43 > (1052) 3.22 > (1052) 94.5 > (1052) 0.683 > (1052) 0 > (1052) 10 > (1052) A:MG502;A:H613;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979140069a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.9900 123.7940 8.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6420 122.7550 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 123.1640 6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2500 122.2310 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 120.9070 5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.4720 6.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 121.3850 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.8370 8.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8720 120.5850 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 120.3050 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.0590 11.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 120.0690 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.3320 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 120.6000 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6110 120.8790 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 119.8260 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 120.1360 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.4550 10.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 121.9670 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 123.2510 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9730 124.1880 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.6230 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.4880 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2190 122.1620 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.3970 13.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 119.8310 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.7580 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5800 15.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.8370 13.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4360 119.6250 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 118.8280 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9880 120.0430 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 6 30 31 1 0 30 32 1 0 7 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1053) 52_2H42_II2608021409194979140069a > (1053) Cc1cccnc1C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1053) -13.8 > (1053) 428.5 > (1053) 3.8 > (1053) 107.4 > (1053) 0.512 > (1053) 0 > (1053) 15 > (1053) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140808a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.8200 121.0460 5.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 120.9730 7.2340 N 0 0 1 0 0 0 0 0 0 0 0 0 31.8790 122.3180 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2030 122.8030 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3810 122.2850 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6940 122.8150 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5260 124.1340 6.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3750 124.0630 5.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1730 123.9840 6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.1990 8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0890 120.1960 9.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 120.0290 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 120.0150 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 120.1580 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.3210 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 120.3440 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7800 120.5500 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8310 119.4290 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.6710 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 120.9820 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.4390 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 122.7540 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 123.6580 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.1880 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.0690 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8130 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.5180 13.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.1640 14.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.2240 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 120.2660 15.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 120.1640 13.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (1054) 52_2H42_II2608021409194979140808a > (1054) C[NH+](CC1=CCCOC1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1054) -13.8 > (1054) 421.48 > (1054) 0.67 > (1054) 108.2 > (1054) 0.523 > (1054) 1 > (1054) 14 > (1054) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914351a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1890 123.8150 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1430 122.8950 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 123.3040 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 122.1760 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4770 121.8900 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9090 120.6070 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.3680 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 120.2870 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.4330 8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.9240 7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 122.3280 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 123.2640 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0320 122.6610 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7150 121.4420 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2190 121.5450 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2500 120.2240 5.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1750 119.0650 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 119.0430 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 120.0430 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 119.9040 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 119.9940 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.2220 12.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.3760 13.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 119.8860 14.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.8740 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 119.8040 15.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.8780 13.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 119.5140 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 119.7880 10.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 121.1090 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 121.5850 10.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 13 11 1 0 M CHG 1 16 1 M END > (1055) 52_2H42_II260802140919497914351a > (1055) Nc1nc2cc(-c3c(C4(CC5CC5)CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1055) -13.8 > (1055) 419.51 > (1055) 1.7 > (1055) 111.1 > (1055) 0.596 > (1055) 1 > (1055) 13 > (1055) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915044a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1960 123.7340 9.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 122.8210 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 123.2450 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8710 122.1220 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.8670 11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 120.6200 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.4280 11.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0440 120.3640 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.6910 8.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4590 121.6720 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2230 122.9650 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 123.5950 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4330 122.5420 6.9470 N 0 0 2 0 0 0 0 0 0 0 0 0 33.9710 122.2560 5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 121.1870 5.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 120.2830 6.2450 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6310 119.5270 6.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 121.2440 7.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4080 120.0790 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 119.8560 11.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.9380 12.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.2230 12.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.2580 13.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.3990 14.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 119.8460 15.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 119.6010 16.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.7010 14.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 119.4950 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5600 119.7320 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 121.0400 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 121.5110 9.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 6 27 21 1 0 18 13 1 0 M CHG 1 13 1 M END > (1056) 52_2H42_II260802140919497915044a > (1056) Nc1nc2cc(-c3c(CC4=CC[NH+]5CCC(O)C45)ccc4c3OCC(=O)N4)ccn2n1 > (1056) -13.8 > (1056) 419.47 > (1056) -0.19 > (1056) 119.2 > (1056) 0.437 > (1056) 1 > (1056) 16 > (1056) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917212a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.0260 122.9310 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 122.5560 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 121.3720 6.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 121.6800 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.6440 8.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0380 120.4350 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.1950 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.0070 11.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.0480 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2820 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 120.4800 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.7440 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7650 119.6650 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.9620 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 121.2870 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 121.7860 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 123.0910 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0500 124.0260 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 123.4790 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.3420 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3200 122.0310 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.3870 13.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 119.8730 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 119.8370 14.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.7170 15.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8800 13.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 119.3250 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 119.3090 5.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1050 118.8520 6.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2600 122.9920 7.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2680 123.5760 7.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 6 27 28 1 0 28 29 1 0 4 30 2 0 30 31 1 0 31 2 1 0 11 6 1 0 21 12 2 0 29 27 1 0 26 9 1 0 20 15 1 0 M END > (1057) 52_2H42_II260802140919497917212a > (1057) Cc1nc(C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC2)no1 > (1057) -13.8 > (1057) 417.43 > (1057) 2.54 > (1057) 133.5 > (1057) 0.517 > (1057) 0 > (1057) 15 > (1057) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917625c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.1080 123.0380 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7780 121.8910 5.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5660 121.6530 4.8620 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2660 122.8370 4.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 121.1980 5.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5150 119.8760 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2240 119.3870 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.4150 7.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1150 120.3370 9.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 120.1240 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 120.0490 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 120.1700 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.3670 11.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 120.4500 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8020 120.6630 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 119.5510 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 119.7990 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 121.1070 10.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.5570 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 122.8660 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9960 123.7650 10.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 123.3000 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 122.1900 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 121.9310 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.5410 12.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.1300 14.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.1450 14.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.1250 15.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 120.1140 13.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 121.8280 7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 122.2800 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1058) 52_2H42_II260802140919497917625c > (1058) C=CC(O)C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1058) -13.8 > (1058) 419.49 > (1058) 3.13 > (1058) 114.8 > (1058) 0.56 > (1058) 0 > (1058) 14 > (1058) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497917760b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7960 123.5240 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 122.6510 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 123.1300 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 122.0330 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 121.8150 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.5550 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3840 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9860 120.3550 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.5080 8.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 121.3670 7.4070 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3220 122.8070 7.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 123.2850 7.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2900 122.1400 6.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5210 122.2850 7.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7160 122.9560 7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2920 123.9350 6.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4700 123.2540 4.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6900 122.0310 5.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 120.9580 7.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.2340 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 120.1130 11.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1340 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2760 12.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.2680 13.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.4520 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.0850 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.9340 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.9940 13.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.4060 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.6130 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 120.9150 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 121.3300 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 13 1 0 M END > (1059) 52_2H42_II260802140919497917760b > (1059) Nc1nc2cc(-c3c(CC4COC5(CCCCC5)O4)ccc4c3OCC(=O)N4)ccn2n1 > (1059) -13.8 > (1059) 435.48 > (1059) 2.93 > (1059) 113.0 > (1059) 0.65 > (1059) 0 > (1059) 12 > (1059) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917906b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.7810 122.8180 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 123.8890 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 123.5460 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 122.5030 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4410 121.1980 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.5450 6.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.2370 8.0780 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6210 118.9230 7.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.1440 9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 119.8800 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 119.7820 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 119.9320 12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.1890 11.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.3090 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.5860 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 119.5120 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 119.8210 10.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 121.1540 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 121.6650 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 122.9710 10.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 123.9170 10.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 123.3490 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 122.2020 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 121.8770 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.3850 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 119.9930 14.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.9180 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.8670 15.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.8460 13.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1060) 52_2H42_II260802140919497917906b > (1060) CCCC=C(C)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1060) -13.8 > (1060) 393.45 > (1060) 3.09 > (1060) 114.8 > (1060) 0.574 > (1060) 0 > (1060) 13 > (1060) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497919863a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1080 123.7140 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 122.8080 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.2310 10.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.1150 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4300 121.8430 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 120.5770 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.3540 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2230 120.1950 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.1990 8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4340 121.2070 7.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4670 122.6430 8.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 123.6680 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 123.1170 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2590 121.6690 6.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0410 121.5150 5.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 121.2040 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 120.7770 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 120.0480 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 120.0240 11.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 120.1470 12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.3120 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.5020 13.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.1530 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.1890 14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.2040 16.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 120.1370 13.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 119.4740 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6480 119.7310 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 121.0400 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 121.5010 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 10 1 0 26 20 1 0 17 10 1 0 M END > (1061) 52_2H42_II260802140919497919863a > (1061) Nc1nc2cc(-c3c(CC45CCCC(CC4)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1061) -13.8 > (1061) 403.49 > (1061) 3.82 > (1061) 94.5 > (1061) 0.693 > (1061) 0 > (1061) 16 > (1061) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920144b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 32.3130 123.9130 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4630 122.8760 7.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5790 121.5710 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 121.2420 6.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.5800 7.9800 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5740 119.2190 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3600 119.0900 6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 120.2380 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 117.7560 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 120.3710 9.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 120.1080 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0670 119.9130 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 119.9630 12.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 120.2090 11.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.4130 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8710 120.6660 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9130 119.5840 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 119.8710 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 121.1900 10.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 121.6760 10.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1080 122.9800 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1520 123.9050 10.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.3770 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 122.2480 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4420 121.9480 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.3180 12.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 119.7740 14.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.7420 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.6200 15.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 119.7890 13.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1062) 52_2H42_II260802140919497920144b > (1062) CNC(=O)C(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1062) -13.8 > (1062) 408.46 > (1062) 2.19 > (1062) 123.6 > (1062) 0.595 > (1062) 0 > (1062) 14 > (1062) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920190a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8240 123.8780 10.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 122.9460 10.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 123.3300 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 122.1930 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0820 121.8950 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 120.6400 10.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.4250 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.4300 9.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.6020 7.7590 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2970 119.2740 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0490 118.7110 6.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 121.9000 7.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2780 122.9060 7.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 123.8810 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1930 123.1680 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8290 121.7260 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3370 121.5750 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.2380 9.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 120.0410 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 120.0330 11.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.2230 11.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.1730 12.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.2590 13.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.8460 14.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.6090 15.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 119.8060 12.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.5580 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.8360 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 121.1470 10.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5820 121.6460 9.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M CHG 2 11 1 12 1 M END > (1063) 52_2H42_II260802140919497920190a > (1063) Nc1nc2cc(-c3c(C(C[NH3+])[NH+]4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1063) -13.8 > (1063) 409.49 > (1063) -0.34 > (1063) 126.6 > (1063) 0.469 > (1063) 2 > (1063) 15 > (1063) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920360a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.7560 121.8060 5.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 121.2660 6.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2070 121.8420 5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 119.7080 6.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9230 119.0390 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9820 119.4270 8.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.1680 8.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8920 120.1320 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.8270 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 119.7600 11.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.9850 12.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.2880 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 120.3720 11.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.7090 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6130 119.7260 11.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 120.0920 11.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 121.4030 10.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 121.9550 10.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0710 123.1970 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 124.1440 10.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5010 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.3730 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3270 122.0000 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5850 13.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1550 14.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.0680 14.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.0560 16.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.9370 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 119.4260 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 121.5800 7.8720 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3810 122.4480 8.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 7 30 1 0 30 31 1 6 30 2 1 0 29 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 31 1 M END > (1064) 52_2H42_II260802140919497920360a > (1064) CC1(C)C2CCC(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)(C2)C1[NH3+] > (1064) -13.8 > (1064) 419.51 > (1064) 2.0 > (1064) 122.2 > (1064) 0.586 > (1064) 1 > (1064) 16 > (1064) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920676a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.2090 119.1880 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.4920 8.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3190 121.4200 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3250 122.7540 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 123.6780 7.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5960 122.8970 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5180 122.1250 5.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5780 123.1110 7.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.2890 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 120.1430 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 119.9920 11.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 120.0060 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.1610 12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 120.3030 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 120.5000 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 119.3710 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 119.6010 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 120.9090 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.3620 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.6760 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 123.5710 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 123.1280 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 122.0120 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1760 121.7690 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8020 120.1130 13.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.4140 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 119.9700 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.7980 15.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 119.8430 13.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (1065) 52_2H42_II260802140919497920676a > (1065) CC(C=CCC(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1065) -13.8 > (1065) 392.4 > (1065) 1.11 > (1065) 134.7 > (1065) 0.621 > (1065) -1 > (1065) 12 > (1065) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920825a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.5430 121.6510 6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 122.4570 6.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7240 122.7320 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 121.9550 7.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0030 121.9730 6.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9270 120.9670 6.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 119.5710 6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4120 119.6150 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.5160 8.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0430 120.3810 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0860 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.9310 11.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 120.0510 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.3320 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.5030 11.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.8080 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.7550 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 120.0710 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 121.3890 10.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 121.9070 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 123.1960 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 124.1400 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5520 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 122.4130 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3900 122.0780 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.5130 13.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 119.9930 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.9300 14.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.8370 16.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.9110 13.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2280 121.7350 5.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1066) 52_2H42_II260802140919497920825a > (1066) CC1CC2C(CCCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1066) -13.8 > (1066) 419.49 > (1066) 3.37 > (1066) 103.8 > (1066) 0.66 > (1066) 0 > (1066) 16 > (1066) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920825b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.9100 122.6170 6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 123.0670 6.4210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7420 123.0410 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 121.9580 7.6130 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4230 122.0360 6.1110 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6900 120.8420 5.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 119.5010 5.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 119.4340 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 120.5640 8.0530 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5020 120.3800 9.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.9470 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2460 119.7310 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.9290 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0530 120.3470 11.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.5800 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2040 121.0300 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 122.4360 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5260 122.7890 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 121.8200 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2330 121.9710 10.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 120.7320 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5850 120.3560 9.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8060 119.7810 9.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 120.4720 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 120.0940 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.6060 12.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.0350 14.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.8190 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 119.6710 15.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.7280 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7290 122.1930 5.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1067) 52_2H42_II260802140919497920825b > (1067) CC1CC2C(CCCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1067) -13.8 > (1067) 419.49 > (1067) 3.37 > (1067) 103.8 > (1067) 0.66 > (1067) 0 > (1067) 12 > (1067) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921024b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.9240 118.7890 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 119.0330 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.3720 8.2670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3350 121.3630 7.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 120.9070 6.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 121.8010 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 123.1130 5.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 123.4760 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 122.6290 7.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0450 120.2210 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.9880 9.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.8550 11.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 119.9540 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.2060 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.3630 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.6810 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6370 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.9860 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 121.3330 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 121.8820 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 123.1800 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2350 124.1540 10.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 123.5240 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 122.3560 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 121.9880 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.3680 13.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 119.9280 14.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 119.8580 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 119.7740 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.8300 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1068) 52_2H42_II260802140919497921024b > (1068) CCC(c1ncccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1068) -13.8 > (1068) 401.43 > (1068) 2.64 > (1068) 120.3 > (1068) 0.539 > (1068) 0 > (1068) 13 > (1068) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921110a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.6800 122.0290 5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 121.1980 6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1500 121.5300 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 121.6050 7.6680 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9960 122.7880 7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 122.2630 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 120.7640 6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9710 120.3770 7.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3580 119.0580 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 120.2410 9.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.9860 9.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1720 119.8190 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.8960 12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.1390 11.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.3080 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0000 120.5400 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0360 119.4360 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 119.7010 10.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 121.0190 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 121.5000 10.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2090 122.8110 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2520 123.7320 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 123.2210 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 122.0890 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 121.8100 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 120.1750 12.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.2620 14.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 119.8140 14.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.6150 15.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 119.7020 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1069) 52_2H42_II260802140919497921110a > (1069) CCC[NH+]1CCCC1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1069) -13.8 > (1069) 407.5 > (1069) 1.61 > (1069) 99.0 > (1069) 0.61 > (1069) 1 > (1069) 13 > (1069) A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921439a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2830 122.2610 7.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 123.3050 7.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9160 122.8490 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 121.5400 7.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 121.2380 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6020 122.0920 5.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5320 119.8790 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 119.3700 7.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.4010 8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 120.3290 9.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 120.1190 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 120.0430 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.1550 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.3450 12.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.4290 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.6010 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7610 119.4600 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.6770 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 120.9820 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.4050 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 122.7230 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.6060 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 123.1960 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.0950 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 121.8660 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.5120 13.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.0450 14.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.0950 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.0700 15.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 120.0960 13.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 6 -1 M END > (1070) 52_2H42_II260802140919497921439a > (1070) CCCn1c([O-])cnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1070) -13.8 > (1070) 404.41 > (1070) 1.66 > (1070) 135.4 > (1070) 0.528 > (1070) -1 > (1070) 15 > (1070) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923001b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.2980 120.3450 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4240 121.1390 5.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8300 120.2380 4.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3850 121.8840 6.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4550 123.1830 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 123.4580 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5130 122.2560 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 121.9880 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.6160 8.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.4430 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.2110 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 120.0310 10.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 120.0810 11.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.3010 11.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.4770 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4550 120.6790 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5170 119.5510 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 119.7880 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7320 121.1000 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4550 121.5440 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 122.8600 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6340 123.7560 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 123.3120 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 122.1990 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 121.9500 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7540 120.2960 13.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.4430 14.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.9810 14.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.7740 15.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5590 119.8770 13.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 121.2940 6.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1071) 52_2H42_II260802140919497923001b > (1071) CC(C)n1ccc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1071) -13.8 > (1071) 417.47 > (1071) 2.87 > (1071) 112.4 > (1071) 0.516 > (1071) 0 > (1071) 13 > (1071) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923728a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 32.0430 123.5340 6.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 122.0390 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 121.7310 5.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 121.6870 7.1160 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3030 121.8200 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.2950 7.7400 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4440 119.0540 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1770 118.2650 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1800 117.0480 7.0760 F 0 0 0 0 0 0 0 0 0 0 0 0 28.0650 118.9200 6.8960 F 0 0 0 0 0 0 0 0 0 0 0 0 29.1190 118.1130 5.1640 F 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.2220 9.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 120.0030 9.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 119.9380 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 120.0910 11.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.3170 11.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.3910 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 120.6780 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5830 119.6060 10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 119.9180 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 121.2510 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6330 121.7640 10.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 123.0670 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 124.0110 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 123.4400 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.2950 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.9730 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.5310 12.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.1690 13.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 120.1310 14.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 120.1220 15.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 120.0460 12.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1072) 52_2H42_II260802140919497923728a > (1072) CC(C)C(C)[NH+](CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1072) -13.8 > (1072) 449.46 > (1072) 2.43 > (1072) 99.0 > (1072) 0.556 > (1072) 1 > (1072) 16 > (1072) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923914b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3550 122.1110 5.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6410 121.5420 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1500 122.3090 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9630 120.0470 6.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 121.8190 6.3920 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4600 121.2830 5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 121.3560 5.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 122.0130 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1260 121.6500 7.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1140 120.2350 8.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4870 120.1920 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.9050 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2490 119.8470 11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.0600 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.3350 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.4060 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1310 120.7140 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 119.6850 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 120.0100 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 121.3180 9.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2260 121.8270 9.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4090 123.0900 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4570 124.0150 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 123.4430 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3450 122.3270 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 121.9940 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.5990 12.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.1970 14.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.1370 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.1340 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 120.0190 13.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 2 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (1073) 52_2H42_II260802140919497923914b > (1073) CC(C)(C)[NH+]1CCCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1073) -13.8 > (1073) 421.53 > (1073) 1.7 > (1073) 99.0 > (1073) 0.598 > (1073) 1 > (1073) 13 > (1073) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497926650a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 30.3160 122.3370 7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.9690 7.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 119.9070 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 119.9740 9.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 119.7470 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 119.7760 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 120.0130 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.2300 12.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.2190 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 120.4560 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 119.3540 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 119.6260 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8290 120.9480 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5670 121.4240 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 122.7320 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 123.6510 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 123.1500 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 122.0220 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1100 121.7380 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.5080 13.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.2430 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 120.2170 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 120.2770 15.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 120.0540 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 120.7670 6.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2970 119.7000 5.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 121.9240 5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4230 122.1410 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7550 123.6080 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6690 123.9640 5.6320 F 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 123.9110 7.7750 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 124.3690 6.3670 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (1074) 52_2H42_II260802140919497926650a > (1074) CN(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)CCC(F)(F)F > (1074) -13.8 > (1074) 448.41 > (1074) 2.61 > (1074) 114.8 > (1074) 0.62 > (1074) 0 > (1074) 15 > (1074) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497927678a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5000 119.8640 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0620 119.5430 8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.2040 8.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3720 119.9830 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 121.2890 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2260 122.4410 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 123.6730 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1330 123.7780 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9490 122.6520 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4160 121.4010 7.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3480 120.2240 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8340 120.1570 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.8910 10.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.8250 11.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 120.0280 12.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.3050 12.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.3780 11.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6160 120.7250 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5700 119.7650 11.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 120.1310 11.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 121.4140 11.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.9740 11.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 123.2020 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1280 124.1570 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 123.4770 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.3500 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 121.9610 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5810 13.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.1630 14.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 120.0990 15.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 120.0890 16.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9840 13.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1075) 52_2H42_II260802140919497927678a > (1075) CCN(Cc1ccccc1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1075) -13.8 > (1075) 428.5 > (1075) 3.64 > (1075) 97.8 > (1075) 0.504 > (1075) 0 > (1075) 15 > (1075) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497928709a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0450 123.7580 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 122.8740 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 123.2950 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 122.2030 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 121.9430 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8640 120.6790 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.4550 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2020 120.4240 9.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.6130 7.9140 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3440 119.8180 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 120.8720 5.7260 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4000 121.8290 5.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 122.0500 7.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6530 122.9910 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 122.8830 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 121.5350 6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9520 120.9560 5.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 120.2100 9.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 120.0270 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.0630 11.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.2780 11.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.2980 12.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.2700 14.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.9150 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.7200 15.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.8650 13.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 119.5880 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 119.8460 9.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.1420 9.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 121.5910 9.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 26 20 1 0 16 11 1 0 M CHG 1 9 1 M END > (1076) 52_2H42_II260802140919497928709a > (1076) Nc1nc2cc(-c3c([NH+]4CC5CC4CCC5=O)ccc4c3OCC(=O)N4)ccn2n1 > (1076) -13.8 > (1076) 405.44 > (1076) 0.58 > (1076) 116.0 > (1076) 0.574 > (1076) 1 > (1076) 12 > (1076) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497929638a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.4400 123.5770 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 122.8150 7.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3790 121.2780 7.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4120 120.6680 8.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 120.4800 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 120.2040 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.9780 11.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.0120 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.2620 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.4900 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 120.6910 10.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.5700 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.8120 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9290 121.1210 10.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6670 121.5630 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 122.8780 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8610 123.7700 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 123.3170 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.2090 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.9610 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2360 13.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.2800 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.8190 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.5650 15.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.7580 13.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 120.5830 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 120.2310 5.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 121.3080 5.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1077) 52_2H42_II260802140919497929638a > (1077) CCC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1077) -13.8 > (1077) 381.46 > (1077) 1.94 > (1077) 111.2 > (1077) 0.585 > (1077) 1 > (1077) 16 > (1077) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929874c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.6550 118.9770 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0700 120.2980 8.1370 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1100 121.0750 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 122.3420 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7860 122.9300 7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9990 122.5130 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0240 123.0870 5.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8800 124.0940 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8060 124.6090 4.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6270 124.4880 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6090 123.9310 7.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 120.1530 9.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8400 119.9070 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2660 119.7940 11.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.9380 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.1850 12.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.2870 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 120.5400 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 119.4800 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 119.7680 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 121.0700 9.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2050 121.5600 9.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3630 122.8420 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3960 123.7580 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 123.2250 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2950 122.1070 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 121.8040 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.2760 13.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.5360 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.0230 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.8710 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 119.8050 13.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 9 -1 M END > (1078) 52_2H42_II260802140919497929874c > (1078) CC(CCc1ccc([O-])cc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1078) -13.8 > (1078) 428.47 > (1078) 3.12 > (1078) 117.6 > (1078) 0.504 > (1078) -1 > (1078) 14 > (1078) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497929897b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.7400 119.5340 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.6570 8.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8770 121.9680 7.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6100 121.9100 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 122.5100 6.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1300 123.9920 6.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6370 124.2120 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2280 122.8680 5.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0650 121.8770 5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 120.4480 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.2640 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 120.0690 11.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 120.0510 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.2370 12.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.4480 10.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.6770 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 119.5810 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.8630 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 121.1890 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.6840 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0280 122.9950 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 123.9270 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 123.3920 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.2520 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 121.9570 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.2850 13.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 119.7890 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.7880 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6650 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.8770 13.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 3 1 M END > (1079) 52_2H42_II260802140919497929897b > (1079) CC([NH2+]CC1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1079) -13.8 > (1079) 407.5 > (1079) 2.12 > (1079) 111.2 > (1079) 0.6 > (1079) 1 > (1079) 12 > (1079) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497931155b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.8750 120.3240 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 119.8220 6.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5840 119.4450 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.6780 8.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1490 120.4430 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 120.2500 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 120.0520 11.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.0460 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.2490 12.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.4620 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8360 120.7040 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8560 119.6150 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 119.8910 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 121.2050 10.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 121.6820 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 122.9840 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 123.8970 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 123.3850 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 122.2670 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 121.9820 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.3160 13.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 119.8090 14.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.7910 14.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6630 16.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 119.8680 13.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2470 121.9110 7.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 121.4930 6.7850 N 0 0 2 0 0 0 0 0 0 0 0 0 33.0760 122.5750 6.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9610 121.9830 5.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9020 123.2100 7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 120.8360 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 1 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 6 28 29 1 0 28 30 1 0 27 31 1 0 31 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 27 1 M END > (1080) 52_2H42_II260802140919497931155b > (1080) CC1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C[NH+](C(C)C)C1 > (1080) -13.8 > (1080) 421.53 > (1080) 1.73 > (1080) 99.0 > (1080) 0.598 > (1080) 1 > (1080) 16 > (1080) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932023c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.1320 123.0550 7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5420 121.9350 6.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 121.8100 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5450 120.6260 7.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.3830 8.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 120.2160 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.7640 9.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.6160 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 119.9150 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.3700 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.5290 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 121.0380 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 122.4600 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1510 122.8680 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.9410 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 122.1540 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3940 120.9310 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1380 120.6160 9.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 119.9380 9.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 120.5800 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 120.1410 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.7360 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.2590 14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.9920 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.9090 15.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.7860 13.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 122.1440 5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6580 123.3040 6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9080 123.4480 5.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4130 122.4400 4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6640 121.2900 4.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4170 121.1390 5.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (1081) 52_2H42_II260802140919497932023c > (1081) CC(C)([NH2+]Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccccc1 > (1081) -13.8 > (1081) 429.5 > (1081) 2.31 > (1081) 111.2 > (1081) 0.451 > (1081) 1 > (1081) 12 > (1081) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932719a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.2520 123.8640 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0000 122.7970 7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 122.8380 7.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 121.6570 7.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8420 122.0890 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8880 121.0080 5.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3650 120.2610 7.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2290 119.3600 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5110 119.4570 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.3180 8.1050 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2120 120.1730 9.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.0110 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 119.8820 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.9410 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.1400 12.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.2600 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9020 120.5360 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9130 119.4560 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 119.7580 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 121.0910 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9650 121.5980 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1880 122.9060 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2520 123.8500 10.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 123.2900 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1260 122.1440 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5080 121.8270 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.1960 13.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.2850 14.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.9010 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7430 15.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 119.7930 13.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7650 120.4650 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 10 4 1 0 16 11 1 0 26 17 2 0 32 4 1 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1082) 52_2H42_II260802140919497932719a > (1082) COCC12C[NH2+]C(C)CC1(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1082) -13.8 > (1082) 435.51 > (1082) 0.94 > (1082) 120.4 > (1082) 0.561 > (1082) 1 > (1082) 13 > (1082) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933534a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.2650 123.5900 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 122.6630 7.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 121.8990 7.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0500 121.7890 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0930 120.7280 6.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7040 119.4250 6.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5740 118.4280 6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 119.3720 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.5020 8.3890 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9970 120.3550 9.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.0820 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 119.9550 11.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0830 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.3340 12.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.4690 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.7180 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7150 119.6370 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 119.9280 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 121.2520 10.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.7540 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9740 123.0600 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0360 123.9970 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 123.4440 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 122.3020 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.9960 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.5020 13.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.1110 14.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0310 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9660 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.9770 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (1083) 52_2H42_II260802140919497933534a > (1083) CCC1COC(C)C[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1083) -13.8 > (1083) 409.47 > (1083) 1.02 > (1083) 108.2 > (1083) 0.596 > (1083) 1 > (1083) 16 > (1083) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934975a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0800 124.0480 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 123.1230 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 123.5030 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 122.3700 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 122.0550 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.7970 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.5200 11.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 120.3580 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.4370 8.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3380 121.9330 8.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3440 122.4370 7.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 122.8620 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 123.8990 7.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1610 119.6950 8.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 119.6290 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 119.4940 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 118.9040 6.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 119.7510 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.0820 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.9930 11.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 120.1630 12.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.4220 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.6540 13.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.2050 14.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.1680 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.1430 16.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 120.0950 13.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.7270 11.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 120.0210 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 121.3350 10.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.8390 10.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 13 11 1 0 M CHG 1 17 1 M END > (1084) 52_2H42_II260802140919497934975a > (1084) Nc1nc2cc(-c3c(C4(CC5CC5)CCC[NH2+]C4)ccc4c3OCC(=O)N4)ccn2n1 > (1084) -13.8 > (1084) 419.51 > (1084) 1.7 > (1084) 111.1 > (1084) 0.596 > (1084) 1 > (1084) 18 > (1084) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934998a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 28.9220 117.6620 6.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4700 119.0810 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 119.1860 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.4670 8.0480 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2150 120.2760 9.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.8490 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0380 119.6760 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 119.9230 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 120.3500 11.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.5420 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 121.0000 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 122.4090 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3340 122.7740 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 121.8120 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 121.9750 9.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 120.7340 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3850 120.3670 9.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6020 119.7790 9.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 120.4630 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 120.0750 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.6500 12.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.1790 14.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 119.9190 14.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.7990 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.7610 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 121.6040 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 122.8170 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5980 122.9700 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 10 5 1 0 20 11 2 0 28 26 1 0 25 8 1 0 19 14 1 0 M END > (1085) 52_2H42_II260802140919497934998a > (1085) CCCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1085) -13.8 > (1085) 377.45 > (1085) 3.6 > (1085) 94.5 > (1085) 0.708 > (1085) 0 > (1085) 13 > (1085) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935667a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1390 123.8620 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9220 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 123.2930 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 122.1540 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.8300 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7480 120.5450 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 120.2700 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.1340 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 120.2240 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1560 121.4240 7.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 122.6550 8.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 123.5350 7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 122.8270 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 121.4900 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2670 120.4770 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5670 121.1550 6.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2960 122.4350 5.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5130 123.5000 6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.9180 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.8120 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 119.9170 12.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.1450 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.3190 13.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8570 14.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.8380 14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.7780 16.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.8220 13.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.4840 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7920 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.1150 10.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 121.6260 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 10 1 0 27 21 1 0 18 13 1 0 M END > (1086) 52_2H42_II260802140919497935667a > (1086) Nc1nc2cc(-c3c(Cc4noc5c4CCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1086) -13.8 > (1086) 416.44 > (1086) 2.77 > (1086) 120.6 > (1086) 0.527 > (1086) 0 > (1086) 14 > (1086) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497936016a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 29.2420 122.0280 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 121.4170 6.1230 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5310 119.9090 5.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 119.4200 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.1770 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0570 120.0900 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.8480 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.7680 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 119.9400 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.1890 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.2670 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7690 120.5190 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.4250 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 119.7050 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 121.0320 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 121.5180 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 122.8270 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0580 123.7560 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.2330 10.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 122.0990 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 121.8030 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.3100 13.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.5620 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 120.0700 14.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9460 15.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.8340 13.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 121.5990 7.6620 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3020 122.6500 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 1 27 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1087) 52_2H42_II260802140919497936016a > (1087) CC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1C > (1087) -13.8 > (1087) 377.45 > (1087) 3.46 > (1087) 94.5 > (1087) 0.713 > (1087) 0 > (1087) 15 > (1087) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939078a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.4860 122.8800 7.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 121.9300 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3820 122.3880 6.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 121.5150 6.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 120.4260 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1550 119.5920 7.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2630 118.3380 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.4280 7.7340 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5660 119.9370 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.2470 9.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.9450 9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.7990 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 119.9410 11.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.2290 11.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.3890 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 120.6680 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.5850 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.8780 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.2050 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.7020 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9550 123.0060 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0080 123.9410 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 123.4010 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.2630 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.9550 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.4300 12.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 119.9580 14.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 119.8650 14.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.7770 15.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8140 13.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1088) 52_2H42_II260802140919497939078a > (1088) CC1=CCCC(C)C1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1088) -13.8 > (1088) 403.49 > (1088) 3.94 > (1088) 94.5 > (1088) 0.632 > (1088) 0 > (1088) 14 > (1088) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939517a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8110 123.7000 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 122.8120 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.2640 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 122.1600 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 121.9200 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.6620 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.4590 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.4780 9.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.6580 8.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 121.3370 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 121.9430 6.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 122.6290 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2840 122.0370 6.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9760 122.5280 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 123.6590 7.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8660 121.5100 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1060 121.0700 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9710 120.1070 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 120.3320 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.1610 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.1290 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2760 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.3070 13.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 119.7990 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.8620 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.7570 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.9760 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.5360 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.7640 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 121.0660 10.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.5010 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 16 1 0 27 21 1 0 M END > (1089) 52_2H42_II260802140919497939517a > (1089) Nc1nc2cc(-c3c(CC#CCOC(=O)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1089) -13.8 > (1089) 417.43 > (1089) 1.81 > (1089) 120.8 > (1089) 0.49 > (1089) 0 > (1089) 14 > (1089) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939809a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.1360 123.9260 9.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 122.9850 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 123.3660 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 122.2190 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 121.9050 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.6150 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.3680 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.1950 9.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.1830 8.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 121.5200 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 122.0250 6.9240 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0050 120.9180 6.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 121.5200 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 122.7860 5.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 35.1420 122.8050 5.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2280 122.0280 3.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7030 122.8560 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2890 122.8300 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.9560 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.9110 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.0880 12.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 120.3110 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.5520 13.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.1320 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.1520 14.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.1870 16.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.0690 13.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.5340 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.8340 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 121.1660 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 121.6770 10.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 14 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 M CHG 2 11 1 16 1 M END > (1090) 52_2H42_II260802140919497939809a > (1090) Nc1nc2cc(-c3c(CC[NH+]4CCC(C[NH3+])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1090) -13.8 > (1090) 423.52 > (1090) -0.61 > (1090) 126.6 > (1090) 0.435 > (1090) 2 > (1090) 14 > (1090) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941720b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.4130 123.2220 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0110 122.9580 7.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 122.2290 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1970 121.9100 5.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0600 121.8770 6.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7690 120.4410 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 119.6970 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.6870 8.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9180 120.5000 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 120.2890 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 120.0880 11.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.1030 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.3070 12.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.4940 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.7020 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 119.5790 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.8200 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 121.1330 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6270 121.5800 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 122.8940 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.7920 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.3410 10.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 122.2270 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 121.9740 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.2810 13.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.3950 14.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 119.9560 14.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.7370 16.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.8840 13.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 121.9980 8.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1091) 52_2H42_II260802140919497941720b > (1091) COC(=O)C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1091) -13.8 > (1091) 409.4 > (1091) 1.7 > (1091) 130.1 > (1091) 0.625 > (1091) 0 > (1091) 12 > (1091) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941972a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8880 123.7470 10.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 122.8510 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.2980 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 122.1870 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 121.9370 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6660 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.4620 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 120.4920 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.7000 8.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 119.7690 7.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 120.3060 6.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 121.5850 6.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6180 121.8130 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3610 123.1400 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 123.1520 7.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 123.8620 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.3220 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 120.1030 11.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.0690 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.2490 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.1730 13.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.3250 14.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 119.8780 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 119.6350 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.8300 13.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.5430 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.7820 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.0920 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 121.5350 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (1092) 52_2H42_II260802140919497941972a > (1092) Nc1nc2cc(-c3c(-c4nonc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1092) -13.8 > (1092) 389.38 > (1092) 2.24 > (1092) 133.5 > (1092) 0.545 > (1092) 0 > (1092) 13 > (1092) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942029a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.5090 119.0950 7.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 118.8480 6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 119.6590 7.4800 N 0 0 2 0 0 0 0 0 0 0 0 0 30.4280 120.6300 8.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0120 120.3940 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 120.1800 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.9650 11.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 119.9720 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.1960 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.4110 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 120.6460 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.5430 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.8150 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.1380 10.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.6150 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 122.9270 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0230 123.8450 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 123.3400 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.2110 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 121.9290 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.1710 13.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.2370 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.7880 14.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5410 15.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.7300 13.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 122.0760 8.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 122.1300 7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.5470 6.4320 S 0 0 0 0 0 0 0 0 0 0 0 0 33.1680 119.8630 6.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 120.6250 5.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 3 1 M END > (1093) 52_2H42_II260802140919497942029a > (1093) CC[NH+]1C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCS1(=O)=O > (1093) -13.8 > (1093) 429.48 > (1093) -0.01 > (1093) 133.1 > (1093) 0.533 > (1093) 1 > (1093) 13 > (1093) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497942978a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.7440 122.3550 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 123.0220 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5960 124.0480 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 123.7750 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 121.9810 5.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 121.2750 6.2270 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0370 119.7640 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4040 119.3140 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 120.2550 8.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9910 120.1510 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.9340 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 119.8390 11.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 119.9780 12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.2070 12.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.2930 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.5200 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.4190 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.6820 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 120.9960 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 121.4870 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.7930 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9820 123.7230 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 123.1950 10.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 122.0590 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 121.7750 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7940 120.3090 13.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.5310 14.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 120.0610 14.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.9240 16.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.8600 13.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 121.6010 7.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 6 1 M END > (1094) 52_2H42_II260802140919497942978a > (1094) CC(C)(C)C[NH+]1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1094) -13.8 > (1094) 421.53 > (1094) 1.73 > (1094) 99.0 > (1094) 0.598 > (1094) 1 > (1094) 15 > (1094) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943099a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.4080 122.9180 7.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6300 121.4100 7.7820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4020 120.7610 6.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 120.3250 5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 119.7540 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9370 119.8350 5.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7310 121.1970 4.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2170 121.4040 4.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.8410 8.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1250 120.5630 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.3810 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 120.1400 11.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.1110 12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.3190 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.5550 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 120.7700 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8560 119.6570 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 119.9070 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.2160 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 121.6700 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 122.9750 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 123.8740 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 123.4120 10.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 122.2990 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3030 122.0380 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.2530 13.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.3660 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8140 119.8960 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.6350 16.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.8500 13.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1095) 52_2H42_II260802140919497943099a > (1095) CC(CC1CCCC1)Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1095) -13.8 > (1095) 407.47 > (1095) 3.66 > (1095) 103.8 > (1095) 0.669 > (1095) 0 > (1095) 13 > (1095) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497943194a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.9700 123.9760 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5580 123.5290 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3430 122.4840 7.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0660 122.1270 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9870 122.7570 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5820 122.3120 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4460 120.8750 7.7020 N 0 0 2 0 0 0 0 0 0 0 0 0 31.2910 119.9040 6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.6700 8.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 120.4920 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.1640 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 120.0040 11.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.1470 12.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.4460 12.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 120.6170 11.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.8920 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 119.8700 11.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 120.1670 11.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 121.4400 11.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.9480 10.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 123.1850 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0410 124.0900 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 123.5390 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 122.4290 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2810 122.1070 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.6340 13.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.1370 14.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0480 15.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.9600 16.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 120.0070 14.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3140 123.8280 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 124.2230 5.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 1 M END > (1096) 52_2H42_II260802140919497943194a > (1096) Cc1ncc(C[NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1096) -13.8 > (1096) 431.48 > (1096) 0.62 > (1096) 124.8 > (1096) 0.423 > (1096) 1 > (1096) 17 > (1096) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497945628a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.8990 123.6410 7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 122.8760 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 121.5850 7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 121.6040 6.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4410 120.4590 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3500 119.3220 6.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7070 118.0780 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 119.3020 8.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.4380 8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 120.3370 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 120.1280 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 120.0320 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1410 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.3560 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.4690 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 120.7120 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 119.6170 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.8900 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 121.2100 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.6840 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9420 122.9940 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9940 123.9120 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2310 123.4070 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 122.2800 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.9930 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.5100 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.1700 14.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.1080 14.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.0540 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 120.0570 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1097) 52_2H42_II260802140919497945628a > (1097) CCc1ncc(C)nc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1097) -13.8 > (1097) 401.43 > (1097) 2.64 > (1097) 120.3 > (1097) 0.541 > (1097) 0 > (1097) 15 > (1097) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947343a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0820 123.8920 10.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 122.9410 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 123.3160 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 122.1640 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 121.8480 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.5770 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.3390 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8990 120.1430 9.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.1950 8.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 121.6050 7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7340 122.0140 7.2570 N 0 0 1 0 0 0 0 0 0 0 0 0 32.1630 121.5740 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4450 122.3600 5.6450 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7160 121.6180 6.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5950 122.7040 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6030 123.5350 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3650 123.6020 6.5560 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0480 123.4950 7.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 119.9170 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 119.8820 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 120.0660 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.2910 12.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.5290 13.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.1950 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.1620 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 120.1760 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 120.0500 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.5000 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.7940 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 121.1190 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 121.6390 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 6 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 17 13 1 0 M CHG 1 11 1 M END > (1098) 52_2H42_II260802140919497947343a > (1098) Nc1nc2cc(-c3c(CC[NH+]4CC5CCCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1098) -13.8 > (1098) 419.51 > (1098) 1.17 > (1098) 99.0 > (1098) 0.59 > (1098) 1 > (1098) 13 > (1098) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948686a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.6590 118.3070 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0190 119.4260 7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 120.5560 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 119.6020 7.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3490 119.5090 6.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.8540 8.5070 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7160 121.6690 7.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1880 122.9340 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.5520 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 120.3340 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0020 120.0640 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.0160 12.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.2240 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.4800 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 120.6750 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 119.5500 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 119.7890 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.1010 10.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.5480 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 122.8620 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 123.7590 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 123.3110 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 122.1980 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 121.9460 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.1350 13.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.1990 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.7490 14.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.4770 16.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7330 13.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1099) 52_2H42_II260802140919497948686a > (1099) C=C(C)C(O)C(OC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1099) -13.8 > (1099) 395.42 > (1099) 1.93 > (1099) 124.0 > (1099) 0.564 > (1099) 0 > (1099) 14 > (1099) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497950105a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.6470 119.7990 6.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3280 120.4500 6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0680 119.9360 6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0220 120.8590 6.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 120.5480 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 119.7540 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.6850 8.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6490 121.5530 8.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.5120 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 120.2550 10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9100 120.0890 11.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.1560 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.3900 12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.5780 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.7630 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.6180 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.8330 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.1360 10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.5570 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 122.8770 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.7560 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 123.3490 10.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 122.2490 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 122.0260 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.4890 13.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.0020 14.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.9690 14.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8600 15.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 120.0020 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5450 122.0560 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 123.2760 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2550 122.0390 6.9150 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 2 0 30 31 1 0 30 32 1 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1100) 52_2H42_II260802140919497950105a > (1100) Cc1cc(CCC(=O)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)s1 > (1100) -13.8 > (1100) 447.52 > (1100) 3.8 > (1100) 111.6 > (1100) 0.45 > (1100) 0 > (1100) 13 > (1100) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950484a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.1800 119.4030 7.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 120.5980 8.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4480 121.9130 7.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 123.0120 8.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 121.7190 7.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5740 122.7500 7.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 122.1840 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4980 121.4500 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8850 122.0850 5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9520 123.1850 5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 120.3600 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9460 10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 119.7420 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 119.9450 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 120.3630 12.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.5800 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0390 121.0540 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 122.4760 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4140 122.8520 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 121.8900 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 122.0620 10.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 120.8190 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4500 120.4590 9.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6440 119.8470 10.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 120.5280 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0850 120.1260 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.6350 13.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3840 120.1130 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.8730 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.7320 16.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7560 13.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1101) 52_2H42_II260802140919497950484a > (1101) CC(C(=O)OC1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1101) -13.8 > (1101) 421.46 > (1101) 2.9 > (1101) 120.8 > (1101) 0.621 > (1101) 0 > (1101) 10 > (1101) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497951119b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.4470 122.6520 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3560 122.5190 5.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9090 121.8660 4.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2400 121.7510 6.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 122.2490 6.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 123.3810 5.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 121.3950 6.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 119.9410 6.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 119.5290 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.6890 8.4460 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9680 120.4640 9.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 120.2870 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 120.0580 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0040 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1690 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.3970 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 120.5540 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.4070 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.6080 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 120.9010 10.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 121.3070 10.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 122.6250 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7710 123.4900 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 123.1070 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 122.0190 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1680 121.8090 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.0620 13.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.1840 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.7630 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.5090 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.7510 13.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 121.9010 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1102) 52_2H42_II260802140919497951119b > (1102) CC(C)NC(=O)N1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1102) -13.8 > (1102) 435.49 > (1102) 2.22 > (1102) 126.9 > (1102) 0.579 > (1102) 0 > (1102) 14 > (1102) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497952579a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0440 123.3150 9.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9720 122.4690 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 122.9540 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8340 121.8890 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1820 121.6970 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.4430 11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3030 11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 120.2480 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.3300 8.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 121.6680 7.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 121.4850 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 122.1350 6.1240 N 0 0 2 0 0 0 0 0 0 0 0 0 33.3130 121.3490 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6220 121.1430 5.9300 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6870 119.8760 6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7410 120.2110 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5460 121.6840 8.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7020 122.2630 6.9520 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2340 122.5160 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 120.1250 10.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.0550 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.1020 12.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.2220 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.3340 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 119.9300 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 120.0390 14.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 120.0520 16.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 120.0630 13.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.2890 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 119.4770 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 120.7620 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 121.1590 9.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 12 1 0 28 22 1 0 18 14 1 0 M CHG 2 12 1 17 1 M END > (1103) 52_2H42_II260802140919497952579a > (1103) Nc1nc2cc(-c3c(CCC[NH+]4CC5CC[NH2+]C5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1103) -13.8 > (1103) 435.53 > (1103) -0.91 > (1103) 115.6 > (1103) 0.414 > (1103) 2 > (1103) 14 > (1103) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953657a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.5680 119.8680 4.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0110 120.6410 5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1380 120.8950 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5040 121.8880 5.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 122.4310 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2810 121.5100 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 121.6760 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.3400 8.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.2190 9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 119.9900 9.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.8850 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 120.0020 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.2340 11.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 120.3570 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5160 120.6150 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5350 119.5240 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 119.8120 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8130 121.1410 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5570 121.6320 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 122.9420 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8210 123.8750 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.3430 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 122.2060 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1010 121.9040 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7930 120.4040 13.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.9950 14.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 119.9500 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.8930 15.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.9100 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 120.0720 5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 119.8480 6.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1104) 52_2H42_II260802140919497953657a > (1104) CC1(C)OCC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CO1 > (1104) -13.8 > (1104) 423.47 > (1104) 2.64 > (1104) 113.0 > (1104) 0.663 > (1104) 0 > (1104) 13 > (1104) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953829a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.6130 121.9780 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 121.4770 6.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 120.2310 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3590 119.4950 7.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 119.8210 6.4380 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2650 119.4910 7.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.7280 8.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.5010 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.2630 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 120.0220 11.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.0250 12.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.2490 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.4700 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.7110 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7400 119.6080 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.8750 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 121.1970 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.6690 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.9810 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9650 123.9010 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.4050 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 122.2750 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 121.9930 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.2180 13.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.3070 14.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 119.8410 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.5960 15.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.7750 13.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 121.8600 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 121.4030 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.7790 5.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1105) 52_2H42_II260802140919497953829a > (1105) CNC(=O)C1CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (1105) -13.8 > (1105) 423.43 > (1105) 0.26 > (1105) 136.1 > (1105) 0.546 > (1105) 0 > (1105) 13 > (1105) A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954050a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.1270 123.9270 6.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 122.6460 7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 122.0600 7.6620 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7370 120.8220 8.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.5420 9.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 120.1830 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 119.9360 11.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 120.0200 12.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.3400 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2320 120.5990 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7660 120.7990 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8250 119.6800 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 119.9260 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.2410 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.6940 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 123.0090 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 123.9120 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.4500 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9220 122.3330 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3130 122.0740 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.4540 13.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 119.8640 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7650 119.7580 14.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 119.5890 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.7920 13.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 119.9910 7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 118.7880 7.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 121.1920 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 121.4500 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 121.0860 5.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 28 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1106) 52_2H42_II260802140919497954050a > (1106) CCC1N(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1(C)C > (1106) -13.8 > (1106) 406.45 > (1106) 2.46 > (1106) 114.8 > (1106) 0.646 > (1106) 0 > (1106) 15 > (1106) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954122b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.1200 123.2980 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 122.2860 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1100 121.1690 7.5100 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6920 121.3300 8.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5510 120.9740 7.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 121.5850 6.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 120.1030 7.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.1960 8.5440 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0310 120.1600 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.8760 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.7870 11.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 119.9650 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2140 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.3080 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.5280 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 119.4160 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.6730 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 120.9900 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.4570 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 122.7690 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9640 123.6830 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 123.2030 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 122.0760 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2700 121.8060 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.2990 13.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.5900 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 120.0880 15.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 119.9660 16.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.8500 13.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 6 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 -1 M END > (1107) 52_2H42_II260802140919497954122b > (1107) CCC1C(C(=O)[O-])C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1107) -13.8 > (1107) 392.4 > (1107) 0.8 > (1107) 134.7 > (1107) 0.67 > (1107) -1 > (1107) 14 > (1107) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954240a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.4200 124.7460 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0260 123.2830 5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 122.5630 4.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 122.5340 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 122.8480 6.4380 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7500 123.9110 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 121.7080 5.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.4580 6.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.3660 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4100 120.2160 9.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 119.8980 9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1870 119.7470 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 119.9070 11.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.2120 11.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.3540 10.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0700 120.6570 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 119.7250 9.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 120.0470 9.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 121.2580 9.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1490 121.7420 9.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2720 122.9140 10.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2960 123.7920 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 123.2010 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 122.1690 10.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 121.8440 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0270 120.3400 12.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.3840 13.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.9120 14.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.7370 15.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 119.7340 13.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (1108) 52_2H42_II260802140919497954240a > (1108) CC1(C)CC1(C)C[NH2+]Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1108) -13.8 > (1108) 407.5 > (1108) 1.81 > (1108) 111.2 > (1108) 0.597 > (1108) 1 > (1108) 11 > (1108) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954415b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.1220 123.1190 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 122.5940 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1380 121.1650 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6540 122.6890 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 121.7440 7.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 121.9640 6.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9640 121.1760 5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4390 120.1640 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 119.9440 7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0780 120.7290 8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.4550 9.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 120.1020 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.8310 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.9260 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.2880 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.5490 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 120.9400 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4080 119.9700 11.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 120.3760 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 121.7090 10.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 122.3100 10.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 123.5600 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0820 124.5600 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 123.8290 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.6590 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 122.2310 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.3610 13.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 120.3660 14.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 119.7760 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.4950 15.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.6360 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1109) 52_2H42_II260802140919497954415b > (1109) CC(C)Cc1ncccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1109) -13.8 > (1109) 414.47 > (1109) 3.57 > (1109) 107.4 > (1109) 0.529 > (1109) 0 > (1109) 12 > (1109) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954583a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.3710 121.8810 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8700 121.8840 7.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0410 121.7600 6.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5240 122.7100 5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 122.1020 6.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 121.2140 6.2920 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3450 121.8820 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 121.7400 7.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.3660 8.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0870 120.2850 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.0540 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 119.9830 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.1290 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.3430 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.4190 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.6340 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 119.5190 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.7760 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.0940 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.5570 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 122.8710 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9960 123.7790 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 123.3000 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.1780 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3260 121.9110 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.5340 13.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.1620 14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 120.1450 14.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 120.1330 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 120.0800 13.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5850 119.9840 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (1110) 52_2H42_II260802140919497954583a > (1110) CCC(C)OC1C[NH2+]C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1110) -13.8 > (1110) 423.5 > (1110) 1.5 > (1110) 120.4 > (1110) 0.572 > (1110) 1 > (1110) 14 > (1110) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956281b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3550 121.6150 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3990 122.2500 7.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9260 123.5980 6.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 122.3450 7.7610 N 0 0 1 0 0 0 0 0 0 0 0 0 31.3290 123.6800 7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1220 121.2360 7.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 121.2070 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.1790 5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4600 119.1680 6.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 119.1820 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.2130 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 120.1410 9.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.8640 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.7620 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 119.9180 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8260 120.1880 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.3070 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8640 120.6240 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 119.5710 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 119.9030 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 121.2410 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 121.7670 10.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 123.0660 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2570 124.0210 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 123.4210 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1070 122.2680 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4820 121.9240 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.4090 13.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 119.9140 14.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 119.8830 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.8470 15.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.8340 13.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (1111) 52_2H42_II260802140919497956281b > (1111) CC(C)[NH+](C)c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1111) -13.8 > (1111) 429.5 > (1111) 2.53 > (1111) 99.0 > (1111) 0.463 > (1111) 1 > (1111) 13 > (1111) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956741a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.9000 118.9130 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.2130 8.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9770 120.1050 9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.7970 9.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 119.6830 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.8830 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.1800 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.2750 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.5620 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.4940 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.8170 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 121.1570 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.6790 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 122.9830 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1320 123.9390 10.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 123.3530 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 122.1990 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 121.8610 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.3370 13.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.5340 14.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0090 14.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.8750 15.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.7570 13.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0320 120.5830 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 120.0550 7.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3140 121.8090 7.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 121.6160 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3540 122.7550 8.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 123.9670 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 123.6270 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 122.1610 5.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 121.6190 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 27 2 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (1112) 52_2H42_II260802140919497956741a > (1112) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)OC12CCCCC2 > (1112) -13.8 > (1112) 433.47 > (1112) 2.83 > (1112) 120.8 > (1112) 0.596 > (1112) 0 > (1112) 13 > (1112) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497957053a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.3620 119.7490 5.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3310 120.4000 6.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.6550 7.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6340 120.5570 7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.1020 8.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0800 120.1060 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.9200 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0250 119.9250 11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 120.1250 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8370 120.3370 12.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.3490 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.6310 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8060 119.5680 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 119.8820 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 121.2140 10.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8870 121.7300 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1310 123.0320 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2110 123.9810 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 123.4020 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 122.2550 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4340 121.9250 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.5980 13.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.2970 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0440 120.2730 14.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5660 120.3080 16.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 120.1410 13.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 121.8590 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 121.7180 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6910 122.9700 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 123.9900 6.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 123.2750 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 28 2 1 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M END > (1113) 52_2H42_II260802140919497957053a > (1113) Cn1nc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c2c1CCC2 > (1113) -13.8 > (1113) 415.46 > (1113) 2.12 > (1113) 112.4 > (1113) 0.53 > (1113) 0 > (1113) 16 > (1113) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958310a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9060 124.0230 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 123.0990 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 123.5040 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 122.3760 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 122.0810 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6310 120.8020 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.5400 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 120.4150 9.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.5690 8.0190 C 0 0 2 0 0 0 0 0 0 0 0 0 29.0530 119.7140 7.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9980 118.7020 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 117.9740 6.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9440 118.7100 6.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4420 120.1770 6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5190 121.4050 5.9720 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1820 122.5180 6.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 122.9140 7.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 122.0500 7.5380 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0860 121.9120 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 120.0250 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.8440 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.0130 12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3490 11.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 120.5540 13.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 119.9420 14.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.8590 14.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.7450 15.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.8440 13.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.7100 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 119.9890 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 121.3100 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 121.7900 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 15 14 1 1 15 16 1 0 16 17 2 0 18 17 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 9 1 0 28 22 1 0 19 15 1 0 M CHG 1 13 -1 M END > (1114) 52_2H42_II260802140919497958310a > (1114) Nc1nc2cc(-c3c(C4(CC(=O)[O-])CC5C=CC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (1114) -13.8 > (1114) 430.44 > (1114) 1.28 > (1114) 134.7 > (1114) 0.595 > (1114) -1 > (1114) 14 > (1114) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960581a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 31.6420 120.4680 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 121.1650 6.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1730 122.6780 6.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 123.5720 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9880 122.9030 8.1520 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 124.6620 6.9740 F 0 0 0 0 0 0 0 0 0 0 0 0 31.1580 124.0000 8.5960 F 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 120.4880 7.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6430 119.3040 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 119.4670 7.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.3250 9.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 120.0850 9.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.8940 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.9520 11.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.1920 11.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.3730 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5490 120.6330 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5720 119.5390 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 119.8190 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8350 121.1440 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 121.6280 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 122.9380 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8200 123.8650 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.3460 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 122.2130 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1220 121.9190 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.2010 12.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.3690 13.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.8750 14.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 119.6660 15.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.7440 12.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 1 6 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1115) 52_2H42_II260802140919497960581a > (1115) CC(CC(F)(F)F)C(CO)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1115) -13.8 > (1115) 435.41 > (1115) 2.97 > (1115) 114.8 > (1115) 0.568 > (1115) 0 > (1115) 14 > (1115) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962543a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.3120 122.7590 8.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3230 122.0030 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 122.2910 6.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3380 123.3780 5.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 121.0660 5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 119.8300 5.9860 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7340 120.0760 6.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1240 119.3520 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6350 119.6290 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 119.5580 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.7900 8.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2040 120.4790 9.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 120.2440 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0830 119.9650 11.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 119.9340 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.1750 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.4420 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8820 120.6970 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 119.6140 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 119.9020 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1860 121.2230 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9330 121.7130 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1520 123.0160 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2130 123.9430 10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 123.4110 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0940 122.2790 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 121.9770 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.1130 13.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.1540 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 119.6700 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.3840 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.6390 13.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1116) 52_2H42_II260802140919497962543a > (1116) C=C1C(O)CC(OCC)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1116) -13.8 > (1116) 435.48 > (1116) 2.51 > (1116) 124.0 > (1116) 0.538 > (1116) 0 > (1116) 14 > (1116) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965452a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8160 123.8360 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 122.9320 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 123.3570 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.2380 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 121.9730 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5700 120.6960 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.4790 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 120.4940 9.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.7250 8.2890 N 0 0 2 0 0 0 0 0 0 0 0 0 29.5780 119.4890 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 119.2700 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.6690 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1990 121.2920 7.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2920 122.8390 7.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2280 123.3190 8.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 123.3870 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8990 122.6170 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6630 123.9220 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 120.2680 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8080 120.0300 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 120.0180 12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 120.2410 12.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.1880 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.2070 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.7760 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 119.5120 15.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7540 13.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6140 119.5820 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 119.8400 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8530 121.1570 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5970 121.6170 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 1 14 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 16 1 0 27 21 1 0 M CHG 1 9 1 M END > (1117) 52_2H42_II260802140919497965452a > (1117) Nc1nc2cc(-c3c([NH+]4CCCC4C(O)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1117) -13.8 > (1117) 421.48 > (1117) 0.76 > (1117) 119.2 > (1117) 0.494 > (1117) 1 > (1117) 13 > (1117) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967532a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.5360 123.1300 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 122.3430 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 121.0040 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2030 120.2070 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 119.9890 5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7130 118.8130 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.9910 8.3060 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0180 120.6600 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 120.4680 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.1670 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 120.0660 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.2590 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.5500 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.7550 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.6290 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.8690 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.1810 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.6260 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 122.9410 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8720 123.8380 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 123.3910 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.2780 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 122.0270 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.1280 13.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.1350 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 119.7050 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 119.3990 15.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.7470 13.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 122.4970 8.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4220 123.0980 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 2 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1118) 52_2H42_II260802140919497967532a > (1118) CC1=CC(C)(C)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C1 > (1118) -13.8 > (1118) 401.47 > (1118) 3.94 > (1118) 94.5 > (1118) 0.678 > (1118) 0 > (1118) 14 > (1118) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497969037a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8620 123.8140 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 122.8920 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 123.3060 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 122.1740 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.8860 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5950 120.6020 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 120.3590 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 120.1550 9.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.1930 8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 121.5690 7.5180 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7920 121.4430 6.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 122.1830 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 123.6380 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2250 123.9170 6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8550 122.5560 6.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 121.5340 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 119.9100 9.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.8710 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.0600 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.2970 12.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5270 13.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.1720 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1320 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1290 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 120.0300 13.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6270 119.5020 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 119.7760 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.1010 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 121.5790 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (1119) 52_2H42_II260802140919497969037a > (1119) Nc1nc2cc(-c3c(CC(O)C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1119) -13.8 > (1119) 393.45 > (1119) 2.4 > (1119) 114.8 > (1119) 0.627 > (1119) 0 > (1119) 14 > (1119) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969328a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.6180 123.5590 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3190 123.0090 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 121.6040 7.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.9120 8.1560 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8200 120.6100 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 120.3690 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 120.0890 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.0520 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.2850 11.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.5570 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 120.7810 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 119.6690 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 119.9260 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 121.2440 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5630 121.7060 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 123.0160 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7770 123.9250 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 123.4490 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 122.3270 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 122.0550 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.2080 13.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.2340 14.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 119.7690 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.4810 15.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.7540 13.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 119.6620 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 119.5470 6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 119.6800 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1120) 52_2H42_II260802140919497969328a > (1120) CCOC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1120) -13.8 > (1120) 381.44 > (1120) 3.04 > (1120) 103.8 > (1120) 0.704 > (1120) 0 > (1120) 14 > (1120) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497970320a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0580 124.0850 10.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 123.1160 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 123.4590 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 122.2990 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 121.9390 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.6440 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.3220 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 120.1460 9.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.3150 8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 121.4810 7.2300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0990 122.7670 8.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 123.9190 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 123.4960 6.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8420 124.2710 5.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7270 123.4220 5.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3390 122.1110 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1870 122.1770 6.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 121.0630 6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 119.8010 9.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 119.6370 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9910 119.8200 11.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.1600 11.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.2860 12.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.4490 14.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.8620 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.6620 15.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.6280 13.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6220 119.6010 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 119.9430 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 121.2810 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.8270 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 13 1 0 M END > (1121) 52_2H42_II260802140919497970320a > (1121) Nc1nc2cc(-c3c(CC4CCc5nccn5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1121) -13.8 > (1121) 415.46 > (1121) 2.31 > (1121) 112.4 > (1121) 0.531 > (1121) 0 > (1121) 12 > (1121) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972466a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.8640 121.5220 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 120.4470 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3150 120.9790 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 119.9610 7.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 118.7550 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3600 118.1110 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 118.8890 7.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6410 120.0050 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 121.1640 8.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.7790 9.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 120.5620 9.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 120.2240 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 120.1100 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.3210 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.6480 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 120.8620 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 119.7460 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 119.9930 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8110 121.3070 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5390 121.7630 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7120 123.0780 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7380 123.9830 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 123.5170 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 122.3970 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 122.1370 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7590 120.1640 13.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.1890 14.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 119.7180 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.3820 15.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.7580 13.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1122) 52_2H42_II260802140919497972466a > (1122) CCCn1ccnc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1122) -13.8 > (1122) 403.45 > (1122) 2.51 > (1122) 112.4 > (1122) 0.529 > (1122) 0 > (1122) 13 > (1122) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973389a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.6490 119.9010 7.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 118.9380 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 117.8540 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 119.6170 7.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6580 120.1840 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 121.4710 6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 121.9680 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 120.8240 8.1900 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8390 120.5810 9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 120.3880 9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 120.1760 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 120.1560 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.3540 11.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 120.5740 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 120.8100 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 119.7180 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 119.9970 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 121.3180 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6000 121.8070 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 123.1160 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8530 124.0440 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 123.5130 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 122.3770 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 122.0850 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8220 120.3970 13.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 119.9160 14.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 119.8880 14.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 119.7510 15.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9690 13.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (1123) 52_2H42_II260802140919497973389a > (1123) CC(C)C1C=CC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1123) -13.8 > (1123) 391.46 > (1123) 1.42 > (1123) 99.0 > (1123) 0.587 > (1123) 1 > (1123) 13 > (1123) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973673a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.3380 118.7290 6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3750 119.8360 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 120.7740 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 121.8830 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 122.4200 6.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5220 122.1800 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 123.9130 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.3270 8.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9590 120.2750 10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.0690 10.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.9980 11.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.1180 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.3180 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.4080 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.6210 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.5080 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 119.7550 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 121.0630 10.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 121.5140 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 122.8240 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9130 123.7230 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.2600 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.1490 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 121.8900 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.4870 13.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1060 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.0980 15.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.0700 16.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 120.0590 13.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1124) 52_2H42_II260802140919497973673a > (1124) CCC(=CC(C)C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1124) -13.8 > (1124) 391.48 > (1124) 3.84 > (1124) 94.5 > (1124) 0.644 > (1124) 0 > (1124) 17 > (1124) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974577a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0120 123.9780 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 123.0290 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 123.4020 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 122.2500 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 121.9200 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.6260 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.3360 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 120.2720 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.4880 8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4460 119.6480 7.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1720 119.9620 6.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 121.3240 5.9020 S 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 121.5090 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7780 122.6260 7.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1050 122.3850 6.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2870 123.1190 5.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7850 123.3240 5.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1490 123.6530 6.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3090 122.6950 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.0370 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.8330 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.8820 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.1340 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.1340 13.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.3320 14.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.7900 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.5450 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.6520 13.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 119.5570 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.8730 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.2090 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.7250 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 2 0 19 15 1 0 28 22 1 0 M CHG 1 15 1 M END > (1125) 52_2H42_II260802140919497974577a > (1125) Nc1nc2cc(-c3c(-c4ncsc4C[NH+]4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1125) -13.8 > (1125) 448.53 > (1125) 1.61 > (1125) 111.9 > (1125) 0.437 > (1125) 1 > (1125) 12 > (1125) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497974959a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6280 122.5790 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8460 123.2420 6.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1280 122.5690 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4440 121.2100 5.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 121.2960 5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7330 121.9130 6.7980 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3050 121.7960 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.5090 8.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3880 119.2810 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.4060 9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.1380 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 120.0180 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.1440 12.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.3910 11.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.5250 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 120.7880 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4390 119.7170 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 120.0280 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7360 121.3620 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5030 121.8880 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 123.1910 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 124.1470 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 123.5580 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 122.4010 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0200 122.0720 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7790 120.5750 13.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.1150 14.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 120.0770 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 120.0230 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 120.0440 13.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 123.2900 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 6 1 M END > (1126) 52_2H42_II260802140919497974959a > (1126) CC1CCC[NH+](CC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1126) -13.8 > (1126) 421.53 > (1126) 1.73 > (1126) 99.0 > (1126) 0.596 > (1126) 1 > (1126) 14 > (1126) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497975134a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7400 118.6080 6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 119.6110 6.8760 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4040 120.2890 5.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 120.3220 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6770 119.4230 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0580 119.4770 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7090 120.3480 5.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9590 121.2190 4.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5730 121.2460 4.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.6630 7.9280 N 0 0 2 0 0 0 0 0 0 0 0 0 30.6150 122.0960 7.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.4560 9.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.3560 9.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.1810 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 120.1190 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2470 11.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.4290 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.6380 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.5190 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.7620 10.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 121.0700 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 121.5130 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.8210 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8620 123.7100 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 123.2620 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 122.1570 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 121.9080 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.2630 12.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.8130 14.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.8590 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.7540 15.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.9690 13.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 10 1 M END > (1127) 52_2H42_II260802140919497975134a > (1127) CC(Cc1ccncc1)[NH+](C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1127) -13.8 > (1127) 430.49 > (1127) 1.48 > (1127) 111.9 > (1127) 0.442 > (1127) 1 > (1127) 13 > (1127) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497980218c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.8500 123.5030 5.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2920 122.1750 6.3760 N 0 0 2 0 0 0 0 0 0 0 0 0 34.2170 121.0160 6.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4800 120.2250 5.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 120.3920 5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 121.8670 5.7710 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7840 122.3250 6.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3860 121.7920 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 121.5800 7.7580 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4110 120.1810 8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.1390 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.8910 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 119.8530 11.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 120.0500 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2820 12.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.3310 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6670 120.5450 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.4580 10.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 119.7170 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 121.0160 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.5140 9.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 122.8090 10.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9660 123.7380 10.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 123.2080 10.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.0720 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 121.7880 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.5170 13.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.2230 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 120.1610 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 120.1710 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 120.0310 13.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 2 1 0 9 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (1128) 52_2H42_II260802140919497980218c > (1128) C[NH+]1CCCC1C1CC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1128) -13.8 > (1128) 419.51 > (1128) 1.17 > (1128) 99.0 > (1128) 0.59 > (1128) 1 > (1128) 15 > (1128) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497980599a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.9440 121.3910 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 121.0700 7.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5670 119.9450 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 119.9730 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.7820 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 119.7940 11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.0040 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7830 120.2170 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.2120 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 120.5010 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.4290 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 119.7410 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 121.0750 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 121.5910 10.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 122.8970 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.8460 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.2720 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 122.1230 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 121.7940 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.5010 13.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.1640 14.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 120.1660 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.2200 15.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 120.0330 13.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.6540 6.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4080 121.7640 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 123.1400 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 123.5300 7.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5440 124.4090 8.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 122.3350 8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (1129) 52_2H42_II260802140919497980599a > (1129) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC(O)C1 > (1129) -13.8 > (1129) 407.47 > (1129) 2.79 > (1129) 114.8 > (1129) 0.615 > (1129) 0 > (1129) 13 > (1129) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980934a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0180 123.6750 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 122.7620 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 123.1800 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9410 122.0550 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3350 121.7890 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.5350 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.3380 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.1730 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.1890 8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5580 119.8530 7.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6940 120.8010 6.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8450 122.0550 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6450 123.2630 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 122.8650 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8230 121.9550 7.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1700 121.1570 5.9580 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2130 121.9090 4.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.9800 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 119.9500 11.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 120.1220 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.3190 12.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.4480 13.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.6990 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 120.2900 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.2100 16.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 120.0680 13.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8130 119.4300 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 119.6790 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 120.9840 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.4540 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 11 1 0 26 20 1 0 M CHG 1 10 1 M END > (1130) 52_2H42_II260802140919497980934a > (1130) Nc1nc2cc(-c3c(C[NH2+]C4CCCCC4O)ccc4c3OCC(=O)N4)ccn2n1 > (1130) -13.8 > (1130) 409.47 > (1130) 0.68 > (1130) 131.4 > (1130) 0.501 > (1130) 1 > (1130) 14 > (1130) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497981005a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1940 123.8860 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 122.9390 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.3200 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0540 122.1730 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 121.8500 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.5560 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.2750 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1260 120.1480 9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.2590 8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3420 121.4170 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1450 122.7960 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 123.5880 7.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 122.7170 6.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 121.4040 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0260 120.3920 6.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8510 120.7500 5.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6820 122.0000 5.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7520 123.1610 5.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.9130 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0230 119.7930 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.9240 12.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.1700 12.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.2750 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.4340 14.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 119.9700 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.8230 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.7860 13.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 119.4800 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5440 119.7880 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.1230 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 121.6320 10.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 10 2 0 27 21 1 0 18 13 1 0 M END > (1131) 52_2H42_II260802140919497981005a > (1131) Nc1nc2cc(-c3c(Cc4cnn5c4OCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1131) -13.8 > (1131) 417.43 > (1131) 1.88 > (1131) 121.6 > (1131) 0.522 > (1131) 0 > (1131) 12 > (1131) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981425a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9890 123.9150 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 122.9850 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 123.3830 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 122.2450 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.9450 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.6610 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.4150 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9810 120.2820 9.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.3850 7.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 121.8300 7.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 122.1440 6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 123.1760 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 122.8850 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4300 123.0050 5.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4290 119.4400 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 119.3570 6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4960 119.6980 6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 120.0570 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.9720 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.1050 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.3260 12.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5270 13.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 120.1020 14.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 120.0950 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 120.0770 15.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 120.0460 13.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.5690 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 119.8550 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.1840 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.6730 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 14 12 1 0 M CHG 1 10 1 M END > (1132) 52_2H42_II260802140919497981425a > (1132) Nc1nc2cc(-c3c(C4([NH2+]CC5CC5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1132) -13.8 > (1132) 405.48 > (1132) 1.66 > (1132) 111.1 > (1132) 0.598 > (1132) 1 > (1132) 15 > (1132) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497982831a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.6560 124.0290 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5560 123.1580 5.9910 N 0 0 1 0 0 0 0 0 0 0 0 0 34.0650 121.9910 5.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 120.7550 5.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 121.2420 6.5270 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9790 121.2070 5.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 119.7860 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 120.1390 7.3830 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5300 120.5510 8.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.3220 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.1010 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.8870 11.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.9110 12.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.1590 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.3800 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.6770 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 119.6260 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.9610 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.3000 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.8470 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 123.1470 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1180 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 123.4850 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 122.3180 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.9670 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.1540 13.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.2290 14.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.7420 14.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 119.4790 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.6650 13.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 122.6190 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 8 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 2 2 1 9 1 M END > (1133) 52_2H42_II260802140919497982831a > (1133) C[NH+]1CCC2(CCC2[NH2+]c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1133) -13.8 > (1133) 421.51 > (1133) -0.43 > (1133) 115.6 > (1133) 0.429 > (1133) 2 > (1133) 14 > (1133) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984058b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.4190 123.6500 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 122.5280 6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 121.8520 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 121.5210 7.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1650 120.9650 6.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3160 119.4800 6.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 119.1220 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.2600 8.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0920 120.2160 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 119.9700 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.8720 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.0150 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.2510 11.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.3440 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7660 120.5820 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 119.4790 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.7520 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 121.0760 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.5630 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 122.8750 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 123.8020 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 123.2790 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 122.1440 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 121.8560 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3440 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.5120 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 120.0690 14.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.9300 15.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.8900 13.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (1134) 52_2H42_II260802140919497984058b > (1134) CC(C)C1[NH2+]CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1134) -13.8 > (1134) 393.47 > (1134) 1.38 > (1134) 111.2 > (1134) 0.623 > (1134) 1 > (1134) 14 > (1134) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984289a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 32.1570 123.4580 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 122.6350 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0860 121.1010 7.6630 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3800 120.3520 8.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9470 120.2100 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 120.0530 10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 119.9560 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0480 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.2390 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.3230 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.5360 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7150 119.4140 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 119.6580 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 120.9730 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.4240 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.7400 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8740 123.6410 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.1830 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 122.0660 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.8090 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.3040 13.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.5190 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.0960 14.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9650 15.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.9320 13.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8300 120.4980 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 119.2050 6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 120.1620 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 121.4110 5.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1135) 52_2H42_II260802140919497984289a > (1135) CCC(Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)O > (1135) -13.8 > (1135) 397.44 > (1135) 2.24 > (1135) 124.0 > (1135) 0.603 > (1135) 0 > (1135) 16 > (1135) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984431a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.2060 118.4870 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 119.4290 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1790 120.0210 7.1470 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2900 120.5530 8.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.3220 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2070 120.0830 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 119.8670 10.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.9070 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.1630 12.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.3770 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5550 120.6420 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 119.5600 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 119.8600 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.1910 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 121.7000 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 123.0090 10.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9220 123.9510 10.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.3900 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 122.2430 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1420 121.9300 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 120.1770 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.2080 14.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 119.7430 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.4960 15.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 119.6660 13.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 121.0930 6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 122.4210 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 122.8870 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0530 121.8230 6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3900 120.7360 6.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1136) 52_2H42_II260802140919497984431a > (1136) CCC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccco1 > (1136) -13.8 > (1136) 405.44 > (1136) 2.25 > (1136) 124.3 > (1136) 0.438 > (1136) 1 > (1136) 14 > (1136) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985000a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0610 123.6280 10.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 122.7380 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 123.1700 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 122.0760 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.8270 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7720 120.5570 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 120.3420 11.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1000 120.3170 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.5740 8.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 119.4200 7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 119.8620 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7340 121.1570 6.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 120.8940 5.9540 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5100 120.0490 7.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 120.4290 6.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 121.9000 6.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 122.1510 5.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 122.2520 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 121.8290 8.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 120.0690 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 119.8470 11.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 119.8910 12.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.1390 12.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.1510 13.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 120.2680 14.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.7630 15.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.5240 16.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.6550 13.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.4350 11.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 119.6750 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 120.9830 10.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 121.4340 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 13 1 0 M CHG 1 16 1 M END > (1137) 52_2H42_II260802140919497985000a > (1137) Nc1nc2cc(-c3c(N4CCC(C5CC[NH2+]C5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1137) -13.8 > (1137) 434.52 > (1137) 1.11 > (1137) 114.4 > (1137) 0.569 > (1137) 1 > (1137) 14 > (1137) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985274b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 31.3130 123.6050 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 122.1980 7.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0140 121.6480 5.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6540 121.5820 5.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.4140 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9730 119.9750 7.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7140 118.5660 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 120.1650 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 121.1160 8.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4800 120.7390 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.5410 9.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3030 120.1760 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.0100 12.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.2000 11.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.5630 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1020 120.7440 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2450 119.6720 9.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 119.8930 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 121.1380 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 121.5550 9.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1960 122.8120 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 123.6610 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 123.2360 10.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1760 122.1800 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 121.9460 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 119.9910 12.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 119.9640 14.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0380 119.5210 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.1530 15.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 119.6240 13.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 6 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 6 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 2 1 0 15 10 1 0 25 16 2 0 8 3 1 0 30 13 1 0 24 19 1 0 M END > (1138) 52_2H42_II260802140919497985274b > (1138) CC1C2CCC(C)(C2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1138) -13.8 > (1138) 403.49 > (1138) 3.85 > (1138) 94.5 > (1138) 0.678 > (1138) 0 > (1138) 14 > (1138) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497986732a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2050 120.9530 4.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8540 120.7970 4.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 119.7950 4.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 119.9790 5.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 121.0820 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 121.6360 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.5250 7.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.3730 9.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 120.1380 9.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 119.9580 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.0110 11.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.2420 11.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.4210 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5830 120.6580 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 119.5700 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 119.8460 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 121.1610 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 121.6420 10.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 122.9380 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8340 123.8570 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 123.3480 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 122.2230 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.9330 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.2450 12.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.3930 14.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 119.9190 14.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.7090 15.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.8050 13.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2480 121.6340 5.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 122.8790 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 123.9360 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6470 122.6420 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1139) 52_2H42_II260802140919497986732a > (1139) Cc1cnc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1C(C)C > (1139) -13.8 > (1139) 431.5 > (1139) 3.18 > (1139) 112.4 > (1139) 0.502 > (1139) 0 > (1139) 14 > (1139) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988088a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 32.3060 119.5480 5.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5020 120.7260 5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.6240 5.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 121.0040 7.3980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7610 120.4650 8.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 120.3680 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 120.1430 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 120.0470 11.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.1540 12.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.3560 12.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.4620 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 120.6630 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 119.5420 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 119.7830 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.0920 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8870 121.5410 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0350 122.8510 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0510 123.7450 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 123.2920 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.1830 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 121.9350 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.5020 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.1310 14.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.1140 14.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 120.0790 15.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7170 120.0800 13.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6780 122.5200 7.0710 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5670 123.5430 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0420 123.3720 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2360 123.3050 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5470 122.1580 5.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 122.1490 5.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 1 28 29 1 0 29 30 1 0 30 31 1 0 32 31 1 1 32 2 1 0 11 6 1 0 21 12 2 0 32 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 5 1 M END > (1140) 52_2H42_II260802140919497988088a > (1140) CC1(C)C([NH2+]c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CCCOC21 > (1140) -13.8 > (1140) 435.51 > (1140) 1.71 > (1140) 120.4 > (1140) 0.539 > (1140) 1 > (1140) 16 > (1140) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497989659a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0370 121.8730 5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 121.7360 5.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 121.5740 6.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4540 122.7190 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1630 120.2230 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2010 119.3770 7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.3800 8.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0880 120.2600 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.0480 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 119.9110 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 119.9900 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.1980 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2200 120.3210 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.5370 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 119.4160 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.6650 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 120.9810 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.4360 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 122.7500 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0000 123.6540 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 123.1910 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 122.0720 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 121.8120 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.2340 13.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.4130 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9740 14.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.8110 15.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8350 13.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 121.7010 7.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1141) 52_2H42_II260802140919497989659a > (1141) C=CC1(C)CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1141) -13.8 > (1141) 391.43 > (1141) 3.11 > (1141) 103.8 > (1141) 0.665 > (1141) 0 > (1141) 14 > (1141) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497991480c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1880 124.5400 5.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3130 123.4810 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6510 123.6550 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 123.6500 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 122.6810 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 121.4200 6.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4100 120.3660 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 119.2940 6.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.5450 8.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.3270 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 120.0880 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 119.8830 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.9260 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.1690 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.3650 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 120.6330 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 119.5510 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 119.8470 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 121.1750 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6930 121.6790 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 122.9820 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9770 123.9200 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 123.3740 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.2300 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 121.9190 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.1690 13.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.2910 14.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8060 14.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.5790 15.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.6990 13.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3180 121.2070 6.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2550 122.1070 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1142) 52_2H42_II260802140919497991480c > (1142) CC1(C)C=CN(C(=O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C1 > (1142) -13.8 > (1142) 430.47 > (1142) 2.75 > (1142) 114.8 > (1142) 0.66 > (1142) 0 > (1142) 15 > (1142) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992230a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0470 123.7850 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0180 122.8800 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 123.2990 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 122.1840 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.9110 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 120.6330 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 120.3960 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.2570 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.3190 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 121.6880 7.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4230 122.6760 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 122.5730 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4820 122.1810 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1280 122.0500 4.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4850 122.7570 4.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3330 122.2700 5.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7820 122.5200 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4370 121.8050 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 120.0500 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0320 119.9880 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 120.1230 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.3250 11.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.5170 13.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.1190 14.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.1340 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1330 15.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 120.0830 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8750 119.5310 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 119.7970 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 121.1120 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 121.5760 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M CHG 1 10 1 M END > (1143) 52_2H42_II260802140919497992230a > (1143) Nc1nc2cc(-c3c(C[NH2+]CC=C4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1143) -13.8 > (1143) 421.48 > (1143) 1.11 > (1143) 120.4 > (1143) 0.419 > (1143) 1 > (1143) 12 > (1143) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497993349b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.1010 123.6360 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0680 122.7270 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 123.1580 10.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.0370 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 121.7690 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 120.4920 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.2720 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1810 120.1540 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2760 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 121.6430 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 121.5690 6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 122.2510 5.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 123.4950 6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7640 124.1990 6.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6340 123.6440 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4730 122.4550 4.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 121.6740 5.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 120.5960 4.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.9160 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 119.8060 11.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 119.9390 12.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.1730 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.2620 13.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.4220 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.9810 14.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.8400 16.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 119.8080 13.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 119.3790 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.6350 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 120.9520 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 121.4120 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 M END > (1144) 52_2H42_II260802140919497993349b > (1144) Nc1nc2cc(-c3c(CCCn4cnccc4=O)ccc4c3OCC(=O)N4)ccn2n1 > (1144) -13.8 > (1144) 417.43 > (1144) 1.5 > (1144) 129.4 > (1144) 0.503 > (1144) 0 > (1144) 15 > (1144) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994371b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.5660 124.2340 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4330 123.1350 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2820 121.7840 5.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 121.6200 4.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 121.1030 5.7690 N 0 0 1 0 0 0 0 0 0 0 0 0 32.2030 119.8560 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 119.3000 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.2970 8.1560 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8800 120.2430 9.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.0460 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 119.9910 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 120.1240 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.3180 12.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 120.3800 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5880 120.6190 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6320 119.5170 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.7870 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8810 121.1080 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6190 121.5820 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 122.8940 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8430 123.8110 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.3070 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7600 122.1810 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 121.9000 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.5030 13.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1780 14.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 120.1560 14.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.1470 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 120.0870 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1430 121.6910 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 122.1810 6.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (1145) 52_2H42_II260802140919497994371b > (1145) C#CCC[NH+]1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1145) -13.8 > (1145) 417.49 > (1145) 1.1 > (1145) 99.0 > (1145) 0.552 > (1145) 1 > (1145) 15 > (1145) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497995516b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.9290 121.0150 5.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4990 121.3930 7.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1220 121.1240 8.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3280 122.0840 6.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5790 121.9440 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 121.6280 6.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7790 120.1750 5.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1320 119.7930 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.9490 7.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4180 120.6580 9.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 120.3950 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2330 120.0930 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.0490 11.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9720 120.2950 11.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.5950 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0540 120.8270 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 119.7800 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 120.0400 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 121.2960 9.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 121.7530 9.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1990 122.9890 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2030 123.8630 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 123.3870 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 122.3140 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 122.0410 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.1990 12.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.2460 14.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 119.7400 14.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.4240 15.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 119.7250 13.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 122.0050 7.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1146) 52_2H42_II260802140919497995516b > (1146) CC(=O)OCC1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1146) -13.8 > (1146) 421.41 > (1146) 1.87 > (1146) 130.1 > (1146) 0.482 > (1146) 0 > (1146) 12 > (1146) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999029a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1760 124.1700 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 123.1960 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.5420 10.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 122.3750 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 122.0130 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7000 120.7080 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.4110 11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.3120 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3680 120.4320 8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2980 120.9260 7.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1830 121.9180 7.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 122.3940 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8880 123.4870 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6490 124.2470 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3800 123.3000 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 121.9510 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 120.9510 5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 120.3560 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 119.4260 5.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.0430 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.8780 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 119.9810 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.2460 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.2960 13.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.4680 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 119.9560 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.7610 15.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 119.7900 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 119.6590 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 120.0030 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.3490 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.8980 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 10 1 0 28 22 1 0 15 13 1 0 M END > (1147) 52_2H42_II260802140919497999029a > (1147) Nc1nc2cc(-c3c(Cn4nc(C5CC5)ccc4=O)ccc4c3OCC(=O)N4)ccn2n1 > (1147) -13.8 > (1147) 429.44 > (1147) 1.79 > (1147) 129.4 > (1147) 0.506 > (1147) 0 > (1147) 16 > (1147) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999724a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 25.9000 121.2380 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2340 120.7240 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 120.3000 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6650 119.7850 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.8030 8.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 121.9720 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 121.9830 6.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 122.9630 8.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 120.5010 9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 120.1670 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.9050 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 119.9770 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.2910 11.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.5530 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 120.7540 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.6160 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.8370 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 121.1430 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.5670 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 122.8870 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8460 123.7690 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 123.3550 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.2520 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 122.0200 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.2750 12.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.4030 14.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.8230 14.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.5460 15.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.6920 13.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1148) 52_2H42_II260802140919497999724a > (1148) CC#CCN(C(C)=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1148) -13.8 > (1148) 390.4 > (1148) 1.69 > (1148) 114.8 > (1148) 0.658 > (1148) 0 > (1148) 12 > (1148) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999730a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.1660 120.9300 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 122.0080 7.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 121.6990 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.2780 8.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0890 119.2710 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 120.2180 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.9740 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 119.9300 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 120.1060 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3210 12.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 120.3750 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.5570 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.4240 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 119.6510 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 120.9590 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6380 121.3940 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 122.7120 10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8020 123.6000 10.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.1700 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.0620 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 121.8230 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.5360 13.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.1480 14.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 120.1550 14.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 120.1630 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 120.0800 13.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 121.9920 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 122.8070 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 122.8930 8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 1 0 28 29 1 0 29 3 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1149) 52_2H42_II260802140919497999730a > (1149) COC1(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (1149) -13.8 > (1149) 393.45 > (1149) 2.98 > (1149) 103.8 > (1149) 0.706 > (1149) 0 > (1149) 14 > (1149) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315111160a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.6320 122.5800 15.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 121.1310 15.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.2930 14.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9590 120.9750 13.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.5520 12.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.8810 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.5470 9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.8810 8.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 121.6000 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4390 121.7300 6.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3770 121.0870 7.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5590 120.5790 8.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4710 119.8730 9.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 120.1720 8.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 120.0670 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1360 121.0760 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7550 119.8740 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.5530 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7280 118.8880 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7580 119.4600 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8270 118.5940 10.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4460 117.4980 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2500 116.4060 11.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6390 115.3730 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2950 115.4570 12.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5710 114.1650 13.4960 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.5110 116.5700 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1140 117.6210 11.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.8870 12.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6160 13.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 119.8730 14.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.6960 15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1150) 52_2H42_II2608021428031315111160a > (1150) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3noc4ccc(Cl)cc34)c2NC1=O > (1150) -13.8 > (1150) 450.91 > (1150) 3.2 > (1150) 98.8 > (1150) 0.499 > (1150) 1 > (1150) 13 > (1150) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A779;A:V782;A:A783;A:F786;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315122543a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8090 122.3420 15.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6380 120.8300 15.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.1350 14.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7640 120.8450 13.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.4990 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7330 120.7760 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.5310 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6710 120.8510 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 121.4740 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2020 121.6250 6.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 121.0950 7.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3270 120.6360 8.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 120.0580 9.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 120.4370 8.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8250 120.2570 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 121.1500 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 119.9830 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 119.7000 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7410 119.1440 11.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4580 119.6780 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0390 120.1290 8.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7370 120.6540 7.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2820 119.7870 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9690 120.3110 5.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5000 119.4760 4.8430 F 0 0 0 0 0 0 0 0 0 0 0 0 37.1210 121.6810 5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5720 122.5320 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7140 123.8560 6.3880 F 0 0 0 0 0 0 0 0 0 0 0 0 35.8810 122.0340 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7130 119.9790 12.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.8110 13.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 120.0250 14.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.0370 15.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1151) 52_2H42_II2608021428031315122543a > (1151) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3cc(F)cc(F)c3)c2NC1=O > (1151) -13.8 > (1151) 449.48 > (1151) 2.61 > (1151) 72.8 > (1151) 0.604 > (1151) 1 > (1151) 12 > (1151) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021428031315130092a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.0880 122.2880 16.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 121.1870 16.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.3250 15.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8940 120.9530 13.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.5160 12.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6670 120.7680 11.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.3980 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3370 120.6430 9.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 120.5640 9.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5590 120.8970 7.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 121.1750 7.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 121.0690 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 121.3820 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 122.2020 6.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 121.6550 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 121.6620 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3990 119.7860 10.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 119.5510 11.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4930 118.9330 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5130 119.5260 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5980 118.6870 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2880 117.5370 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0740 116.4090 11.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4930 115.3710 12.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1780 115.4600 12.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4160 116.5940 12.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 116.6490 12.8600 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 117.6590 11.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 119.9050 12.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.6800 13.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.9570 15.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8340 16.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1152) 52_2H42_II2608021428031315130092a > (1152) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3c[nH]c4cccc(F)c34)c2NC1=O > (1152) -13.8 > (1152) 432.48 > (1152) 3.02 > (1152) 88.5 > (1152) 0.465 > (1152) 1 > (1152) 17 > (1152) A:HOH86;A:Y612;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315137487a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.4210 123.1990 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3840 122.3730 6.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 121.2110 7.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3940 120.9300 8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9070 119.9160 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6050 119.8790 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 119.9870 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2240 119.9630 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3410 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 120.6410 9.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5110 120.9580 7.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4660 121.1210 7.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4050 120.9010 7.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 120.5700 9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 120.2700 10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3570 120.0690 9.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 121.0310 8.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 120.9370 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3350 120.5470 11.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1520 120.4270 12.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 120.1740 12.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.1750 13.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 120.2770 15.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.3690 16.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.1460 15.1140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6600 120.7890 16.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 122.3040 16.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5380 120.6870 13.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8500 119.0510 9.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4020 119.3250 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0810 120.4740 7.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8230 120.8510 6.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 9 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 5 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 3 1 0 21 7 1 0 14 10 2 0 28 20 1 0 18 13 1 0 M CHG 2 16 1 32 -1 M END > (1153) 52_2H42_II2608021428031315137487a > (1153) CCc1cc(Cc2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)ccc1[O-] > (1153) -13.8 > (1153) 432.52 > (1153) 1.96 > (1153) 95.8 > (1153) 0.644 > (1153) 0 > (1153) 17 > (1153) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131517857b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.7680 121.5200 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6550 120.2990 16.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 119.8050 15.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7190 120.4680 13.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.3620 12.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7130 120.5810 11.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.5440 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6180 120.7530 9.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.8270 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0920 121.0590 6.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 121.1110 7.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 120.9660 9.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 121.0400 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.6900 9.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5950 121.1520 8.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 121.4200 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 120.2810 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 120.0720 11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9560 119.7450 11.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2240 118.5460 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2870 118.6440 9.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4290 117.2100 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1330 116.1780 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2990 114.9470 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7650 114.7400 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 115.7610 13.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8890 116.9910 12.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 120.1100 12.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.9340 13.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 119.8800 15.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 119.8170 16.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1154) 52_2H42_II260802142803131517857b > (1154) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC(=O)c3ccccc3)c2NC1=O > (1154) -13.8 > (1154) 417.49 > (1154) 2.16 > (1154) 89.8 > (1154) 0.623 > (1154) 1 > (1154) 16 > (1154) A:HOH86;A:Y612;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131534703b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.1870 122.1800 16.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 120.7950 16.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.1340 14.7870 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7810 120.7970 13.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.5440 12.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.8320 11.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.6550 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.9840 8.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 121.7460 7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4310 121.8010 6.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 121.0730 7.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5810 120.5520 8.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.6780 9.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 119.8240 8.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.7900 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2100 120.9460 6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 120.1970 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 119.9180 11.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9470 119.4950 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5020 119.8180 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8770 120.0650 8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3600 120.4230 7.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4990 119.4110 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9760 119.7070 5.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3230 121.0160 4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1870 122.0310 5.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6970 121.7510 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5510 123.1040 8.2830 S 0 0 0 0 0 0 0 0 0 0 0 0 35.2690 124.4570 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 120.1150 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.9660 13.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 120.1170 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.1350 15.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1155) 52_2H42_II260802142803131534703b > (1155) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ccccc3SC)c2NC1=O > (1155) -13.8 > (1155) 459.6 > (1155) 3.05 > (1155) 72.8 > (1155) 0.465 > (1155) 1 > (1155) 16 > (1155) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802142803131538431a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7930 122.1830 16.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6530 120.6660 16.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.0300 15.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4640 120.5200 14.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.3440 12.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2260 120.3990 11.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.2960 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 120.3010 9.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2400 120.2450 7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 120.3040 7.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1450 120.3780 7.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4870 120.3820 9.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 120.5120 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 120.1950 9.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 120.8560 8.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7990 120.3790 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1330 120.1220 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.0730 11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4100 119.8420 11.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 119.0300 9.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0110 118.2130 10.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8570 119.9590 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 121.1340 8.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7780 121.9750 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1970 121.6640 6.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3910 122.6050 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4310 120.4900 6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 120.1280 5.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 119.6490 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 120.1820 12.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.1750 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 120.2390 15.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.3750 16.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 2 14 1 19 1 M END > (1156) 52_2H42_II260802142803131538431a > (1156) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc([NH2+]C(C)c3ccc(C)c(C)c3)c2NC1=O > (1156) -13.8 > (1156) 447.58 > (1156) 2.31 > (1156) 89.4 > (1156) 0.525 > (1156) 2 > (1156) 17 > (1156) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:S663;A:I665;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131592198a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.1610 122.4800 15.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7520 121.0120 16.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.2100 14.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7280 120.8700 13.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.5740 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 120.9160 11.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.6690 10.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.9600 8.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 121.3120 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2250 121.4620 6.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 121.2190 7.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 120.8840 8.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1990 120.5420 9.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 120.1950 8.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6860 121.1790 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 121.2030 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6610 120.1170 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.7900 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7080 119.1460 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4270 119.6510 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9810 120.1090 8.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6050 120.6100 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 121.9430 7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0800 122.3740 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7820 121.4590 5.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3580 121.8470 4.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9070 120.1640 5.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3280 119.7710 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 120.0100 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.7010 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 119.8660 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.6580 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1157) 52_2H42_II260802142803131592198a > (1157) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ccc(N)nc3)c2NC1=O > (1157) -13.8 > (1157) 429.5 > (1157) 1.31 > (1157) 111.7 > (1157) 0.544 > (1157) 1 > (1157) 12 > (1157) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131596640a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3140 114.0020 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6840 114.4960 11.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3080 115.9650 11.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0620 116.5800 10.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3680 117.7580 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4480 118.5810 9.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7300 119.7780 9.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8040 120.6370 8.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7760 121.6030 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4750 122.2290 6.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3140 121.6850 6.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 120.7170 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 120.0500 7.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0910 120.2380 5.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 121.6590 5.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 122.0920 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 120.1490 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 119.3220 11.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.7490 12.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.1520 12.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.5520 13.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.8570 13.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.5390 14.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.9250 16.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 122.3710 16.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 120.0810 15.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 119.9730 16.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.7190 14.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5660 118.1160 11.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4710 117.2420 12.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2140 116.0950 12.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0420 115.3000 13.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1158) 52_2H42_II260802142803131596640a > (1158) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cc(=O)n(CC)c(=O)[nH]3)c2NC1=O > (1158) -13.8 > (1158) 437.48 > (1158) 0.27 > (1158) 127.6 > (1158) 0.54 > (1158) 1 > (1158) 17 > (1158) A:HOH86;A:Y612;A:S663;A:I665;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823305361a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.9220 121.9740 15.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.8220 16.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.0970 14.8990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0220 120.8090 13.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.5300 12.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.8910 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 120.6720 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 121.0420 8.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 121.6790 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 121.8110 6.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 121.2540 7.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9510 120.8150 8.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8090 120.2150 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 119.6220 8.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 119.6930 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5780 121.0390 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 120.1040 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0910 119.8160 9.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7610 121.0420 8.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8060 121.0700 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 122.3590 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3510 123.4870 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4040 124.6220 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 124.5970 5.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8340 123.4760 4.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3080 123.4350 3.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 35.8930 122.4030 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9680 121.0480 5.5180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.7630 11.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 119.9690 12.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.6520 13.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.7920 15.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 119.6000 16.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (1159) 52_2H42_II260802143321823305361a > (1159) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC=Cc3cccc([O-])c3Cl)cc2NC1=O > (1159) -13.8 > (1159) 464.95 > (1159) 2.72 > (1159) 95.8 > (1159) 0.606 > (1159) 0 > (1159) 13 > (1159) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823306256a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7800 122.1230 16.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5840 120.6180 16.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2410 120.0000 14.8650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8160 120.7810 13.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.5400 12.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.8860 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.7250 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 121.0980 8.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 121.9540 7.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5030 122.0440 6.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 121.2920 7.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.6280 8.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.6530 9.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.8300 8.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 120.0230 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2280 121.2620 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 120.2080 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 120.0200 9.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.1160 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4520 119.3680 6.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0660 120.5130 7.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 121.3220 6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0050 120.5970 5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2440 122.7130 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1830 121.4950 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4490 122.6250 7.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 36.9130 120.4780 7.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 120.8360 8.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.8830 11.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 120.0470 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.7660 13.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.8620 15.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.7490 16.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 2 0 16 11 1 0 M CHG 2 14 1 27 -1 M END > (1160) 52_2H42_II260802143321823306256a > (1160) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cnn(C(C)(C)C(=O)[O-])c3)cc2NC1=O > (1160) -13.8 > (1160) 450.5 > (1160) 0.09 > (1160) 130.7 > (1160) 0.566 > (1160) 0 > (1160) 15 > (1160) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823307143a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.1780 122.4710 16.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 121.0000 16.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.1650 14.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6860 120.7250 13.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.4050 12.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6560 120.6460 11.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.3930 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4990 120.7600 9.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 121.4070 7.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0810 121.5220 6.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0070 120.9250 7.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1680 120.5100 8.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 119.8870 9.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 120.2160 8.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7670 119.9490 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 120.8520 6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5730 119.9060 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 119.5160 9.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4390 120.0510 8.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 119.2110 8.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8010 119.6540 8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9300 120.9130 7.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 121.7200 7.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9510 122.9560 7.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 123.4030 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1180 124.8100 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 122.7760 6.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5730 121.3240 8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.6670 11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 119.9250 12.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.7320 13.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.9360 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8470 16.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1161) 52_2H42_II260802143321823307143a > (1161) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cccc(OC(C)=O)c3)cc2NC1=O > (1161) -13.8 > (1161) 449.49 > (1161) 2.45 > (1161) 108.3 > (1161) 0.458 > (1161) 1 > (1161) 17 > (1161) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823307269b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5850 122.2360 15.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5780 120.7140 15.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.0580 14.7470 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6530 120.6810 13.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.4080 12.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6270 120.5670 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.3750 10.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 120.6230 8.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 121.2310 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 121.3560 6.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 120.8560 7.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1420 120.3350 8.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1570 119.6990 9.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 120.2020 9.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4380 120.1860 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 121.0390 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 120.0190 9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.7280 8.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4170 120.7710 8.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8090 120.5530 8.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8710 121.3830 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3990 122.4120 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1650 123.3780 6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2700 124.1790 6.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5630 125.4260 5.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0050 123.6740 6.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0330 122.6850 6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 121.9060 7.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.8680 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 120.0640 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.9700 13.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 120.1050 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.1730 15.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 2 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1162) 52_2H42_II260802143321823307269b > (1162) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4cn(C)nc4c3)cc2NC1=O > (1162) -13.8 > (1162) 443.53 > (1162) 2.21 > (1162) 90.6 > (1162) 0.506 > (1162) 1 > (1162) 16 > (1162) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233101608a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7840 122.7720 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 121.2970 16.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.4950 15.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7920 121.1190 13.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.7070 12.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4540 120.8820 11.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.5470 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9740 120.7190 9.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2070 120.9590 7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 121.0540 7.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1180 120.8850 8.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 120.6180 9.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 120.3680 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3120 120.0750 9.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 121.0260 8.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7190 120.9160 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2130 120.0480 10.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.6510 8.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0460 120.4510 8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3460 120.0410 8.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8310 118.7590 9.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5090 121.2110 8.3390 S 0 0 0 0 0 0 0 0 0 0 0 0 34.3400 122.2470 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5890 123.4710 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5170 124.1920 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 123.7080 6.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 122.4920 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 121.7310 7.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.8610 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 120.1960 12.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.0710 13.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.3470 14.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 120.3810 15.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1163) 52_2H42_II2608021433218233101608a > (1163) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c(C)sc4ccccc34)cc2NC1=O > (1163) -13.8 > (1163) 459.6 > (1163) 3.85 > (1163) 72.8 > (1163) 0.487 > (1163) 1 > (1163) 17 > (1163) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233102290a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4240 122.4440 15.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 121.1350 15.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.2850 14.5010 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9900 120.8980 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.5390 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.8140 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.5190 9.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7740 120.8500 8.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 121.7010 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0440 121.8050 6.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1070 121.0230 7.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 120.4740 8.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.6210 9.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 119.8030 8.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 119.7670 7.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 120.9080 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.9550 9.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.5890 8.4250 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8800 119.2980 7.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7910 120.5500 8.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4370 121.8030 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4030 122.7520 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0010 124.0590 6.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7500 122.4380 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1210 121.2120 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1590 120.2620 8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6460 118.9640 8.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.6960 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.9860 12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.7650 13.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 120.0110 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.9140 15.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 6 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1164) 52_2H42_II2608021433218233102290a > (1164) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(O)c3cc(C)ccc3C)cc2NC1=O > (1164) -13.8 > (1164) 433.53 > (1164) 2.44 > (1164) 93.0 > (1164) 0.589 > (1164) 1 > (1164) 13 > (1164) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233107784c RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9080 122.4110 16.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 120.9260 16.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.1680 14.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7940 120.8070 13.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.5060 12.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.7720 11.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.5380 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0670 120.8100 8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 121.3370 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6330 121.4520 6.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 121.0380 7.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.6290 8.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6050 120.1530 9.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.7910 8.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 120.8260 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2690 120.9770 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.0440 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9080 119.8090 8.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9770 120.8880 8.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9750 120.5370 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3430 120.4430 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9010 120.0870 6.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9220 119.9370 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0280 119.5780 4.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8490 119.5150 3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6170 119.8040 4.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5290 120.1620 5.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7030 120.2290 6.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7940 11.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.0270 12.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.8400 13.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7550 120.0420 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.0210 16.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1165) 52_2H42_II2608021433218233107784c > (1165) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3c[nH]c4ccccc34)cc2NC1=O > (1165) -13.8 > (1165) 442.54 > (1165) 3.0 > (1165) 88.5 > (1165) 0.444 > (1165) 1 > (1165) 15 > (1165) A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233109624b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0490 121.8600 16.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 121.6530 15.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.1790 14.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7550 119.9620 13.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.0830 12.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.1730 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.2640 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2130 8.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 119.7250 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2710 119.7510 6.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 120.4110 7.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 120.6170 8.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5310 121.2690 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 121.1560 8.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 121.6240 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0790 120.7190 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 120.3200 10.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0750 120.5590 9.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0180 119.5170 8.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8840 119.5290 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8130 120.5780 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9190 121.6510 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8690 122.7280 5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5350 124.0730 6.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0450 123.8750 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 125.1530 5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0360 121.6980 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 122.7060 8.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 120.1690 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.0560 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.8840 13.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.8060 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.5320 16.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 22 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (1166) 52_2H42_II2608021433218233109624b > (1166) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(CC(C)C)c3[O-])cc2NC1=O > (1166) -13.8 > (1166) 446.55 > (1166) 2.68 > (1166) 95.8 > (1166) 0.63 > (1166) 0 > (1166) 14 > (1166) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233111144a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1900 121.9910 16.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.6080 16.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 119.9490 15.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3540 120.3350 14.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.2530 12.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9470 120.3230 11.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3820 120.2780 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 120.3830 9.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2840 119.6960 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1840 120.0380 7.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5810 120.9210 8.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2860 121.2220 9.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 122.2140 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6990 123.0500 9.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 122.2160 9.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3190 121.5150 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.1770 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2930 120.1120 8.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5780 121.4670 8.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 121.9700 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 123.1600 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 122.8010 6.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8350 123.3650 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0990 122.9130 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2440 121.9310 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1330 121.3730 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4300 120.3450 9.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8560 121.8020 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 120.1300 11.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2290 120.1630 12.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 120.1490 13.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7660 120.1530 14.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 120.2270 15.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1167) 52_2H42_II2608021433218233111144a > (1167) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN3CCc4cccc(C)c43)cc2NC1=O > (1167) -13.8 > (1167) 444.56 > (1167) 2.61 > (1167) 76.0 > (1167) 0.649 > (1167) 1 > (1167) 12 > (1167) A:HOH86;A:Y612;A:N661;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233114473a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3200 122.5250 15.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 121.1950 15.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.3270 14.5550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9810 120.9300 13.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.5250 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1090 120.7880 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.4580 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.7730 8.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 121.3860 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6640 121.4660 6.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 120.9500 6.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.4300 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 119.6980 8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.9330 8.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 119.9510 6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2950 120.9740 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 119.8360 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 119.4230 8.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2660 120.0500 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3110 121.2260 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9220 121.1260 6.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1250 122.2740 5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7710 123.5710 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2000 124.6010 5.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0160 123.6040 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3700 125.0970 7.8660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.8040 122.4640 8.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.5880 11.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.9310 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.7100 13.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.9840 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.8710 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 2 14 1 24 -1 M END > (1168) 52_2H42_II2608021433218233114473a > (1168) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc([O-])c(Cl)c3)cc2NC1=O > (1168) -13.8 > (1168) 452.94 > (1168) 2.25 > (1168) 95.8 > (1168) 0.62 > (1168) 0 > (1168) 11 > (1168) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233120166a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7040 122.5110 15.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6130 121.0000 16.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.2130 14.8360 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7760 120.8440 13.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.5170 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9640 120.7870 11.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.5360 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0470 120.8400 8.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 121.6840 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 121.7700 6.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 120.9850 7.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 120.3410 8.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8560 119.4130 9.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 119.8570 8.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 120.0030 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2170 121.0360 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.0160 10.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 119.7380 8.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8630 120.7700 8.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 120.7580 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 119.8750 6.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6270 122.0430 7.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 36.9600 121.7310 6.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6420 121.8470 5.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4720 122.5660 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9350 122.7520 4.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9730 122.8790 6.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7500 123.6070 6.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.7500 11.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 119.9990 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.7690 13.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7030 119.9580 15.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 119.8440 16.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 22 20 1 6 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1169) 52_2H42_II2608021433218233120166a > (1169) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CNC(=O)C3CNC(=O)N3C)cc2NC1=O > (1169) -13.8 > (1169) 454.51 > (1169) -0.62 > (1169) 134.2 > (1169) 0.478 > (1169) 1 > (1169) 13 > (1169) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233121615a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7700 122.4640 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8010 120.9610 16.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.1550 14.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9190 120.8290 13.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.4740 12.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0840 120.8100 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.5330 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.8790 8.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 121.7280 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6460 121.8380 6.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 121.0470 7.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8900 120.3950 8.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 119.4200 8.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 119.7800 8.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.9370 6.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3900 121.0560 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 119.9080 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8740 119.5900 8.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3880 119.5340 9.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1540 120.1810 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8400 119.3860 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5390 119.9790 6.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5490 121.3640 5.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2200 121.9310 4.8740 F 0 0 0 0 0 0 0 0 0 0 0 0 35.8770 122.1720 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1850 121.5760 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5480 122.3720 8.7170 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.5860 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.8660 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.5740 13.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.7910 14.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 119.6190 16.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1170) 52_2H42_II2608021433218233121615a > (1170) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc(F)cc3F)cc2NC1=O > (1170) -13.8 > (1170) 439.49 > (1170) 2.8 > (1170) 72.8 > (1170) 0.642 > (1170) 1 > (1170) 12 > (1170) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233123505a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.3570 122.3000 15.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.9330 15.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.2080 14.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8250 120.7990 13.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.5380 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 120.7490 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.5410 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4990 120.8220 8.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 121.4250 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8020 121.5280 6.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 120.8710 7.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 120.5710 8.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1390 119.9910 9.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7670 120.4080 8.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4970 120.0860 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 120.7050 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6590 120.1240 9.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.8650 8.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 120.7830 8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2570 122.1090 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2210 123.0320 7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9100 124.1680 6.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5440 122.5830 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8780 121.3040 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 120.3890 8.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3160 119.0300 8.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.9580 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 120.1540 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 120.0090 13.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.1470 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.1250 15.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 22 -1 M END > (1171) 52_2H42_II2608021433218233123505a > (1171) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc([O-])ccc3C)cc2NC1=O > (1171) -13.8 > (1171) 418.5 > (1171) 1.71 > (1171) 95.8 > (1171) 0.674 > (1171) 0 > (1171) 13 > (1171) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233125448a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0750 122.4590 15.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.9600 15.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.1380 14.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9020 120.7960 13.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.4110 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 120.7320 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 120.4370 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.8660 8.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 121.7500 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4820 121.9080 6.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 121.0930 7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.4300 8.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 119.4900 8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.7930 8.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 119.9470 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2400 121.0780 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.7870 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.4030 8.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9860 120.0720 8.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1210 119.1370 8.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1150 121.0440 7.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3620 122.3920 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5530 123.2450 6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5640 122.8460 5.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1660 121.5660 5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9820 121.1470 3.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9680 120.6420 6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.4890 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.7990 12.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.5360 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 119.7840 14.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.6470 15.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1172) 52_2H42_II2608021433218233125448a > (1172) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN(C)c3ccnc(C)c3)cc2NC1=O > (1172) -13.8 > (1172) 433.54 > (1172) 2.08 > (1172) 88.9 > (1172) 0.643 > (1172) 1 > (1172) 13 > (1172) A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233131443a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.4000 122.2630 16.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.8830 15.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.1700 14.5520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8530 120.8910 13.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5540 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.8260 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.5750 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6320 120.8490 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0520 121.2670 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0240 121.4130 6.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9600 121.0880 7.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 120.7270 8.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1990 120.3510 9.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 119.9930 8.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5650 120.9860 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 121.0470 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 120.0500 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.7210 8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5870 120.5750 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4280 121.9320 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5680 122.6470 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8020 122.0290 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8970 120.6970 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8040 119.9550 8.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8410 122.8610 7.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 36.1900 124.0530 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 124.0870 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.7610 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 120.0230 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.7990 13.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.9980 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 119.9540 15.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 22 25 1 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (1173) 52_2H42_II2608021433218233131443a > (1173) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc4c(cn3)OCC4)cc2NC1=O > (1173) -13.8 > (1173) 432.5 > (1173) 1.66 > (1173) 94.9 > (1173) 0.654 > (1173) 1 > (1173) 13 > (1173) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233132644a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.7030 122.3590 15.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 120.8470 15.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.0950 14.3250 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8090 120.7520 13.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.4520 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.7470 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.5270 9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.8280 8.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 121.5620 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2640 121.6980 6.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.0320 6.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5160 120.4830 8.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4710 119.7540 8.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 120.1720 8.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 120.1470 6.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 121.0850 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 120.0160 9.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.7440 8.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8810 120.3730 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0280 119.4720 8.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2460 119.9170 8.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3640 121.2210 7.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3970 121.8830 7.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9700 123.0300 6.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6640 123.1970 6.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3120 122.1250 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0520 121.6880 8.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 119.7090 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.9340 12.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.6820 13.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8440 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.7140 15.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 2 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (1174) 52_2H42_II2608021433218233132644a > (1174) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3ccn4cnnc4c3)cc2NC1=O > (1174) -13.8 > (1174) 432.46 > (1174) 1.57 > (1174) 112.2 > (1174) 0.506 > (1174) 1 > (1174) 12 > (1174) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233133133a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.2120 122.3870 16.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6690 120.9630 15.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.1470 14.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8620 120.7900 13.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.4530 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.7830 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.5060 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.9180 8.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 121.8010 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 121.9750 6.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 121.1800 7.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0250 120.5670 8.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9420 119.7200 8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 119.4680 7.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 120.5890 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 121.0360 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 119.8960 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 119.5670 9.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4980 119.4150 9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8620 118.4930 10.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4590 120.1920 8.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3200 121.3440 8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3910 121.7370 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2470 122.8190 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0620 123.5670 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8650 124.4330 5.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0750 123.2360 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1860 122.1400 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.6110 11.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.8760 12.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.6030 13.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 119.8130 15.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.6550 16.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (1175) 52_2H42_II2608021433218233133133a > (1175) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(=O)Nc3ccc([O-])cc3)cc2NC1=O > (1175) -13.8 > (1175) 447.5 > (1175) 0.99 > (1175) 124.9 > (1175) 0.538 > (1175) 0 > (1175) 14 > (1175) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233139921a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.0330 122.2060 15.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6660 120.8650 15.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.1520 14.7000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7990 120.8100 13.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.5590 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.8380 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.6450 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.9410 8.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2880 121.6740 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3410 121.7120 6.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 121.0170 7.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5840 120.5420 8.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5860 119.7450 9.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 119.9030 8.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 119.7920 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 120.8910 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1890 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.9510 8.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9190 120.9050 8.6630 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7770 122.2050 7.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8810 121.6400 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6720 121.8670 5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5180 123.3120 4.9360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.5970 120.8840 5.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7030 119.7030 6.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8890 119.4970 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9880 120.4890 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 119.9340 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 120.1160 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.9090 13.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0540 14.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.0080 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (1176) 52_2H42_II2608021433218233139921a > (1176) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3Cc4c(Cl)cccc43)cc2NC1=O > (1176) -13.8 > (1176) 449.96 > (1176) 3.27 > (1176) 72.8 > (1176) 0.642 > (1176) 1 > (1176) 12 > (1176) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823319971a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0760 122.3370 16.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 121.1700 16.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.3820 15.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7140 120.9900 13.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.6250 12.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4160 120.8230 11.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.5390 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9840 120.7680 9.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2510 121.1760 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 121.2810 7.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1650 120.9420 7.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6110 120.6010 9.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6760 120.2010 10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3440 119.8180 9.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 120.8000 8.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7920 120.8720 7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2010 120.0490 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7550 119.6820 8.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 120.3160 8.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2560 119.5600 8.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 120.1330 8.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5150 121.4590 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8330 122.1200 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8760 121.0730 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6390 123.1410 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 122.2090 7.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1980 121.6430 7.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 122.5490 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 119.8440 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 120.1400 12.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.9950 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.2240 14.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 120.2130 15.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 1 0 22 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1177) 52_2H42_II260802143321823319971a > (1177) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(C(C)C)nc3C)cc2NC1=O > (1177) -13.8 > (1177) 446.58 > (1177) 3.15 > (1177) 85.7 > (1177) 0.631 > (1177) 1 > (1177) 17 > (1177) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823325122a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4410 122.2940 15.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 120.7850 15.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.1170 14.5070 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5840 120.6980 13.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 120.4320 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 120.5820 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.3700 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3450 120.6480 8.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7410 120.7500 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.9510 6.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 120.8790 7.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9850 120.8640 8.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 120.9380 9.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6860 120.3610 9.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 120.8780 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 120.6540 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5000 119.9990 9.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.7410 8.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4510 120.6560 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1870 121.9630 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2320 122.7850 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5340 122.3530 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8230 121.0740 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8060 120.1750 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1330 119.0210 8.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4290 123.3940 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4490 124.5670 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0940 124.0600 6.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 119.9200 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 120.1170 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.0570 13.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7480 120.1940 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.2760 15.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 22 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 28 21 1 0 M CHG 2 14 1 25 -1 M END > (1178) 52_2H42_II260802143321823325122a > (1178) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc4c(cc3[O-])CCO4)cc2NC1=O > (1178) -13.8 > (1178) 446.51 > (1178) 1.34 > (1178) 105.1 > (1178) 0.629 > (1178) 0 > (1178) 16 > (1178) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823326445a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 32.1030 123.6970 7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 122.2680 7.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2920 121.6210 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4580 122.4040 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7020 121.9370 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9400 122.6890 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8730 120.7010 8.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8500 119.8860 8.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0690 118.8010 9.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4530 120.3980 8.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.4520 8.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 119.8190 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.7810 11.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 120.0860 12.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.4120 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6340 120.4330 11.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2540 120.1340 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4250 120.1450 9.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 120.0380 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.0860 6.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6900 120.2150 7.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0440 120.2440 9.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 120.3920 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6680 120.0510 9.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 120.6940 8.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 120.2150 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.7830 13.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.2840 15.0350 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6770 121.0460 16.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4060 122.5120 15.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.3610 15.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 120.5420 16.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1150 13.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 10 3 2 0 17 12 1 0 22 18 2 0 33 14 1 0 26 21 1 0 M CHG 1 24 1 M END > (1179) 52_2H42_II260802143321823326445a > (1179) CCc1cc(C)[nH]c(=O)c1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (1179) -13.8 > (1179) 448.55 > (1179) 1.89 > (1179) 105.6 > (1179) 0.554 > (1179) 1 > (1179) 18 > (1179) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:I665;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823327737a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.8840 121.8210 15.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 120.8290 15.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.0720 14.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0850 120.7620 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 120.4460 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.7790 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.5540 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.9620 8.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 121.6360 7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7590 121.9410 6.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 121.4690 6.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 120.8520 8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 120.2890 8.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 120.9010 8.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 120.9590 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 121.7820 6.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 119.9810 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 119.6110 8.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0940 120.2460 8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1850 119.3840 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4230 119.8780 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5330 121.2340 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4620 122.0620 7.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 121.6200 8.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7590 123.3780 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9460 124.2750 6.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0510 123.3500 6.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 37.6460 122.0360 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.6380 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.8800 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.5900 13.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 119.7640 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.6010 15.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1180) 52_2H42_II260802143321823327737a > (1180) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3ccc4c(c3)C(=O)OC4)cc2NC1=O > (1180) -13.8 > (1180) 447.47 > (1180) 2.2 > (1180) 108.3 > (1180) 0.594 > (1180) 1 > (1180) 13 > (1180) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823328963a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5650 120.3630 16.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 121.2400 15.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.4230 14.4850 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9660 121.0900 13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.6740 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.9440 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.6070 9.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.9460 8.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 121.8000 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1110 121.9170 6.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 121.1340 7.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5010 120.5000 8.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5680 119.6010 8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 119.9800 8.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 120.0940 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 121.1640 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 119.9970 9.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.6000 8.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7510 120.3180 8.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9830 119.6650 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1680 120.3210 7.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1510 121.6400 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4420 122.2830 6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9180 122.3080 7.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8290 123.6980 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7330 121.6360 7.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.7410 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 120.0780 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 119.8630 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.1320 14.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0540 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1181) 52_2H42_II260802143321823328963a > (1181) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(C)c(C)c3)cc2NC1=O > (1181) -13.8 > (1181) 417.53 > (1181) 2.94 > (1181) 72.8 > (1181) 0.686 > (1181) 1 > (1181) 15 > (1181) A:Y612;A:N661;A:N662;A:I665;A:L725;A:A767;A:I768;A:I778;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823329973a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.8800 122.3120 15.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 120.8020 16.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.0180 14.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9420 120.6320 13.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.4130 12.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.7330 11.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0680 120.5690 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.8900 8.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 121.8220 7.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 121.9290 7.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 121.0790 7.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1820 120.4560 8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 119.5350 9.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8450 119.7300 8.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 119.7970 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 120.9840 6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.1070 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4040 119.8970 9.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5130 118.8310 9.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4970 119.7000 8.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6080 120.8450 8.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 34.5990 121.7520 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8890 123.1330 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8280 123.9380 6.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4640 123.3820 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1600 122.0280 5.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2260 121.2330 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.7900 11.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 119.9420 12.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.6570 14.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.7720 15.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 119.6000 16.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 6 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 21 18 1 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1182) 52_2H42_II260802143321823329973a > (1182) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3COC3c3ccccc3)cc2NC1=O > (1182) -13.8 > (1182) 431.52 > (1182) 2.59 > (1182) 82.0 > (1182) 0.665 > (1182) 1 > (1182) 15 > (1182) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823338152a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9300 122.4680 15.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.9590 15.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.1640 14.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7120 120.7220 13.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.5080 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6530 120.7830 11.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 120.6200 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4290 120.8920 8.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 121.4520 7.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 121.5610 6.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 121.1210 7.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0620 120.6940 8.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 120.1960 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7850 119.8420 9.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3310 120.8910 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 121.0600 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 120.2010 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 120.0110 8.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6660 120.7510 8.4190 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6080 121.9620 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 122.7180 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1290 121.8170 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2820 122.4160 6.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 38.3570 121.6220 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 38.3830 120.2970 7.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2130 119.7440 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0420 120.4570 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7580 119.7770 7.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.9350 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6930 120.0900 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.8620 13.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 119.9820 14.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 119.8630 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1183) 52_2H42_II260802143321823338152a > (1183) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CCc4ncncc4C3)cc2NC1=O > (1183) -13.8 > (1183) 445.55 > (1183) 1.87 > (1183) 98.5 > (1183) 0.639 > (1183) 1 > (1183) 11 > (1183) A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823340570a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3120 122.3520 15.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.9770 15.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.2360 14.5140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8270 120.8730 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.5480 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7650 120.7820 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.5400 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 120.8800 8.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 121.4960 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9920 121.6440 6.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9550 121.1280 7.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 120.6400 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2630 120.0500 9.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 119.6150 8.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5850 120.6820 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 121.0260 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 120.0440 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.7110 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4870 120.7040 8.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3170 122.0570 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5860 122.5150 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9570 123.9150 6.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3610 124.0590 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0310 124.5800 5.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4220 121.4570 7.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8400 121.3890 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7900 120.3800 8.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.8290 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 120.0820 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 119.9170 13.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 120.1060 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.0820 15.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 1 0 25 26 1 0 25 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 2 0 16 11 1 0 24 22 1 0 M CHG 1 14 1 M END > (1184) 52_2H42_II260802143321823340570a > (1184) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C4CC4)n(C)n3)cc2NC1=O > (1184) -13.8 > (1184) 433.54 > (1184) 1.94 > (1184) 90.6 > (1184) 0.643 > (1184) 1 > (1184) 13 > (1184) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823343809a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.7350 122.0440 16.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 121.6640 15.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.1940 15.3850 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3490 120.0090 14.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.1740 13.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0750 120.3590 11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5860 120.4910 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.7210 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5850 120.1400 8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4840 120.4920 7.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 121.2930 8.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 121.5330 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.4600 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4790 122.3820 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 122.6510 9.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4550 121.6460 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 120.4340 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5940 120.5460 9.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.4100 8.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.5220 7.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 120.7790 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 121.9330 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 121.8090 8.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 123.2950 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0100 123.3270 5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1580 122.0730 4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6390 120.8970 5.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 120.2400 11.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 120.1140 12.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 119.8840 13.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6930 119.7850 15.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.4520 16.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 23 18 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (1185) 52_2H42_II260802143321823343809a > (1185) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4c(c3)CCC=C4)cc2NC1=O > (1185) -13.8 > (1185) 427.53 > (1185) 3.36 > (1185) 72.8 > (1185) 0.673 > (1185) 1 > (1185) 12 > (1185) A:HOH86;A:Y612;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823345050a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.1430 122.5080 15.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 121.0470 15.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.2570 14.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7390 120.8550 13.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.5330 12.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.7740 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5250 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7300 120.7790 8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 121.3090 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2110 121.3650 6.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 120.8450 7.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4090 120.4450 8.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3680 119.7890 9.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 120.1600 8.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 119.9570 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 120.8330 6.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 120.0290 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.7430 8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 119.6480 8.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8610 120.7530 8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 121.9240 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7920 122.9720 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1330 122.8570 6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7430 123.8610 6.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 36.8540 121.7130 7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2210 120.6630 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1730 119.2570 8.2160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.8010 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7470 120.0500 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8560 13.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.0450 14.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.9640 15.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1186) 52_2H42_II260802143321823345050a > (1186) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc(F)cc3Cl)cc2NC1=O > (1186) -13.8 > (1186) 455.94 > (1186) 3.31 > (1186) 72.8 > (1186) 0.62 > (1186) 1 > (1186) 13 > (1186) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823349365a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 31.7400 119.7250 6.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 119.0550 7.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 119.8280 8.6430 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7370 120.8770 8.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2660 122.1630 7.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0990 123.2010 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6420 124.2450 6.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 35.4860 122.9230 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0410 121.6330 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2630 121.3650 7.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1170 120.6450 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.1510 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 119.8200 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 120.0250 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.5650 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.9140 11.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6010 120.7130 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 121.1120 8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 121.9960 7.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1930 122.0500 6.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 121.2590 7.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 120.5040 8.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.4070 8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 119.7800 8.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 120.1930 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 121.3270 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.8370 13.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.1460 14.6900 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9280 120.8820 15.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3390 122.2560 15.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.8530 14.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 119.6610 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.7180 13.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 1 29 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 11 4 1 0 17 12 1 0 22 18 2 0 33 14 1 0 26 21 1 0 M CHG 3 7 -1 10 -1 24 1 M END > (1187) 52_2H42_II260802143321823349365a > (1187) CCC(c1cc([O-])cc([O-])c1)c1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (1187) -13.8 > (1187) 447.52 > (1187) 1.43 > (1187) 118.9 > (1187) 0.613 > (1187) -1 > (1187) 13 > (1187) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823351808a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.7050 121.8330 16.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 120.7140 15.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 119.9650 14.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8470 120.6160 13.5600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.4270 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.8110 11.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 120.6820 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 121.0730 8.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 121.8830 7.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 121.9840 6.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6050 121.2650 7.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 120.6970 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8000 119.8560 9.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 120.0920 8.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 120.0980 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3650 121.2170 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 120.1750 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 120.0420 8.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2040 120.8860 8.8610 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2300 122.0040 7.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6040 121.9260 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1950 122.7970 6.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4860 122.5070 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1670 121.3570 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5660 120.4800 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2930 120.7950 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4500 120.0680 8.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7380 118.9800 9.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.8070 11.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.9360 12.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 119.6120 13.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.7070 14.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.5090 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 26 21 1 0 M CHG 1 14 1 M END > (1188) 52_2H42_II260802143321823351808a > (1188) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3Cc4ccccc4C3=O)cc2NC1=O > (1188) -13.8 > (1188) 443.53 > (1188) 2.33 > (1188) 89.8 > (1188) 0.648 > (1188) 1 > (1188) 13 > (1188) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823358242a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.9340 122.2510 15.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 121.1130 16.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.2920 14.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7670 120.8390 13.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.4800 12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 120.6560 11.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.3710 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4800 120.5620 8.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.4580 7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 120.7230 6.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 121.0000 7.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 120.9040 8.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1670 121.1850 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7660 121.1420 9.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6040 121.8930 8.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 121.2820 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 119.9140 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.5630 8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4230 120.4700 8.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 121.6670 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1070 122.5530 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7010 123.8380 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4550 122.2140 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4870 123.1060 7.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7670 121.0520 8.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7750 120.1700 8.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1990 118.9280 9.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.7250 11.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 120.0170 12.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.8840 13.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1160 14.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 120.0960 15.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1189) 52_2H42_II260802143321823358242a > (1189) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C)c(N)cc3C)cc2NC1=O > (1189) -13.8 > (1189) 432.55 > (1189) 2.53 > (1189) 98.8 > (1189) 0.552 > (1189) 1 > (1189) 16 > (1189) A:HOH86;A:Y612;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823359719a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.3780 122.2310 15.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6540 120.7420 15.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.1080 14.3230 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8120 120.8910 13.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.5710 12.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 120.8600 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.6200 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6780 120.9200 8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 121.8510 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 121.9370 6.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 121.1380 7.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4570 120.3700 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5900 119.3620 8.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 119.9710 8.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6700 120.4100 7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5840 121.3710 6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7140 120.0870 9.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.7560 8.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.3100 7.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9100 120.0320 8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1910 121.2760 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 122.0990 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4410 123.3560 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7480 123.8560 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9490 125.0370 5.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7860 122.9610 6.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2330 123.3720 6.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5060 121.6990 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.8200 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7520 120.0560 12.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.8260 13.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 119.9690 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9060 15.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (1190) 52_2H42_II260802143321823359719a > (1190) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)Cc3ccc([O-])c(C)c3)cc2NC1=O > (1190) -13.8 > (1190) 446.51 > (1190) 1.54 > (1190) 112.9 > (1190) 0.578 > (1190) 0 > (1190) 14 > (1190) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823361182a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7950 122.5620 15.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6250 121.0560 15.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 120.2600 14.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8880 120.9160 13.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 120.5120 12.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 120.7460 11.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.4170 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.7130 8.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 121.5880 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6790 121.7420 6.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.9780 7.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 120.2580 8.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 119.3170 8.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 119.8240 8.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 120.1200 7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 121.1530 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.8170 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.5340 8.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 119.6610 8.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5110 120.9050 7.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0770 122.1450 8.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6600 122.9020 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5490 124.2740 6.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 124.8030 5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0620 123.9860 5.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1840 122.6160 5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4680 122.1160 6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3560 120.8540 6.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.6390 11.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.9700 12.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 119.8120 13.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 120.0760 14.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.0650 16.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1191) 52_2H42_II260802143321823361182a > (1191) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(NCc3nc4ccccc4[nH]3)cc2NC1=O > (1191) -13.8 > (1191) 444.52 > (1191) 2.22 > (1191) 113.5 > (1191) 0.377 > (1191) 1 > (1191) 14 > (1191) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823361504a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.2110 122.7550 15.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 122.0240 15.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.5380 15.5830 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4960 120.2990 14.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.2900 13.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1040 120.3560 12.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5430 120.3060 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 120.3690 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 119.7610 8.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4060 120.0670 7.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 120.9220 8.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3830 121.1330 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8180 122.0520 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3860 122.3710 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1400 122.6820 9.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4900 121.4830 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.2190 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3930 120.0880 9.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 120.8060 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7930 120.2770 8.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0440 118.9520 9.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8760 120.9900 8.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6830 122.2150 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8480 122.9680 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0990 122.1870 7.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3860 122.7380 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 122.0490 8.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 122.6580 7.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 120.1190 11.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 120.1650 12.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.0460 14.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.1320 15.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7120 119.9550 16.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 25 1 M END > (1192) 52_2H42_II260802143321823361504a > (1192) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Nc3c(C)cc(C[NH3+])cc3C)cc2NC1=O > (1192) -13.8 > (1192) 448.57 > (1192) 1.84 > (1192) 112.4 > (1192) 0.477 > (1192) 2 > (1192) 13 > (1192) A:HOH86;A:N661;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823361667a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4620 122.4430 15.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7080 120.9780 16.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 120.1620 14.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7620 120.7640 13.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.5130 12.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.8420 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.6420 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.9840 8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 121.8080 7.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5530 121.8460 6.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5490 121.0800 7.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.5380 8.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 119.6480 9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.7900 8.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 119.7780 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3450 120.9480 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1310 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.8880 9.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3100 120.0560 9.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0190 120.7560 8.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6040 122.0240 7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2740 122.6610 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8650 123.8770 6.2970 F 0 0 0 0 0 0 0 0 0 0 0 0 36.3520 122.0540 6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9950 122.6780 5.0620 F 0 0 0 0 0 0 0 0 0 0 0 0 36.7610 120.7970 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8040 120.1950 5.8880 F 0 0 0 0 0 0 0 0 0 0 0 0 36.1030 120.1420 7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.8180 11.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 120.0080 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.7300 13.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 119.8850 15.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.7210 16.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1193) 52_2H42_II260802143321823361667a > (1193) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(F)c(F)c(F)c3)cc2NC1=O > (1193) -13.8 > (1193) 457.48 > (1193) 2.94 > (1193) 72.8 > (1193) 0.579 > (1193) 1 > (1193) 13 > (1193) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823362508a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7730 122.1420 16.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 121.7120 15.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.2410 15.5310 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5330 120.0040 14.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.1700 13.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2520 120.3010 12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.4310 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7910 120.6160 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8290 120.1110 8.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 120.4190 7.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 121.1450 8.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 121.3170 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 122.1180 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4230 121.7390 10.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 121.2920 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6690 121.5830 8.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 120.4240 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 120.5240 9.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.3960 8.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.5280 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2200 120.7700 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0250 120.8550 5.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2440 122.0610 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1120 122.1020 4.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 123.2300 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 123.1530 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 121.9060 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 121.7770 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.2840 11.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 120.1610 12.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.9840 14.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8890 15.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.6020 16.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (1194) 52_2H42_II260802143321823362508a > (1194) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4nc(N)ccc4c3)cc2NC1=O > (1194) -13.8 > (1194) 441.52 > (1194) 2.53 > (1194) 111.7 > (1194) 0.452 > (1194) 1 > (1194) 12 > (1194) A:HOH86;A:Y612;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823365105a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2360 122.1040 15.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6560 120.6580 16.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.0050 14.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8160 120.7730 13.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.5290 12.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 120.9100 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.7420 10.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 121.0850 9.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 122.0800 8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4840 122.1710 7.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5290 121.2910 7.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.5360 8.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9310 119.4270 8.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 119.4170 8.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 119.8240 6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3050 121.2080 6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.1790 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 120.0670 9.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.2800 7.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 119.6320 6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5410 120.7980 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7480 121.4240 5.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2160 122.7450 5.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5780 123.4340 6.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7210 124.7000 6.5390 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6420 122.6440 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0080 121.4260 7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6810 121.0260 8.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.8210 11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 119.9920 12.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.6750 13.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 119.7760 15.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.6000 16.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 2 14 1 25 -1 M END > (1195) 52_2H42_II260802143321823365105a > (1195) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4ccc([O-])cc4n3)cc2NC1=O > (1195) -13.8 > (1195) 441.49 > (1195) 2.03 > (1195) 108.7 > (1195) 0.506 > (1195) 0 > (1195) 16 > (1195) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823366513c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2190 122.3300 15.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.9990 15.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.1630 14.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8220 120.7610 13.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.3780 12.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.6020 11.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.2840 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 120.6700 8.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 121.4250 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3060 121.7460 6.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.1680 7.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 120.5460 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 119.9310 9.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 119.7780 8.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 120.9340 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 121.2100 6.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 119.7360 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 119.2450 8.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0530 119.4540 8.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3090 120.4140 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1420 121.7870 7.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 122.7250 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5230 123.9100 6.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0950 122.2270 5.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 120.8830 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4580 119.9800 6.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5950 118.6720 5.9230 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.5410 11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 119.8580 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.6890 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 119.9410 14.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8930 15.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 2 14 1 23 -1 M END > (1196) 52_2H42_II260802143321823366513c > (1196) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc([O-])ccc3F)cc2NC1=O > (1196) -13.8 > (1196) 436.49 > (1196) 1.73 > (1196) 95.8 > (1196) 0.637 > (1196) 0 > (1196) 14 > (1196) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823372040a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7880 122.3670 15.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.8540 15.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.1080 14.6550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9490 120.8080 13.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.4310 12.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.6870 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.3950 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.7090 8.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 121.1760 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 121.3340 6.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 120.9340 7.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5360 120.5630 8.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4500 120.0920 9.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 120.4670 8.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 120.1840 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 120.9970 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.8330 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.4470 8.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7780 120.3660 8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0370 119.7180 7.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1040 120.4360 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0550 121.8180 7.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 37.2540 122.5780 7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1550 123.0700 5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 38.5430 121.7860 7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8860 122.5230 7.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7590 123.7430 7.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7080 121.7050 8.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 119.5880 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.8870 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.6930 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 119.9280 14.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.9070 15.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 22 26 1 0 26 27 2 0 26 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 2 0 16 11 1 0 M CHG 1 14 1 M END > (1197) 52_2H42_II260802143321823372040a > (1197) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccn(C(C)C)c(=O)c3)cc2NC1=O > (1197) -13.8 > (1197) 448.55 > (1197) 2.07 > (1197) 94.8 > (1197) 0.625 > (1197) 1 > (1197) 13 > (1197) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823375037a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6190 122.4420 15.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7790 120.9500 15.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.1630 14.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6700 120.7540 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.5070 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6650 120.8060 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.6130 9.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5250 120.9500 8.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 121.6230 7.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 121.6940 6.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9210 121.0410 6.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 120.6480 8.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 119.9820 9.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8060 120.1090 8.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7940 119.8470 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6590 120.8640 6.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6050 120.1200 9.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 119.9010 8.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5860 120.6800 8.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8430 120.3530 8.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1190 119.2280 9.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7350 121.2390 8.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0260 122.2550 7.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 123.4860 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5630 124.3560 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2170 124.0050 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 122.7860 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6760 121.9290 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.8600 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6540 120.0440 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 119.8070 13.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 119.9490 14.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8200 15.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1198) 52_2H42_II260802143321823375037a > (1198) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cn3c(N)nc4ccccc43)cc2NC1=O > (1198) -13.8 > (1198) 444.52 > (1198) 1.72 > (1198) 116.6 > (1198) 0.443 > (1198) 1 > (1198) 14 > (1198) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823380480a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1990 121.9720 15.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.5410 15.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 119.9450 14.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8410 120.6210 13.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.5020 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0190 120.8160 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.7730 9.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 121.0600 8.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 121.9860 7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3870 122.0780 6.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 121.2140 7.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8260 120.5150 8.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 119.4780 8.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 119.8660 8.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 120.1160 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1330 121.2410 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.4150 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 120.3710 8.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4500 119.1440 8.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3070 119.0970 7.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7330 120.2770 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 121.5210 6.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7620 122.7670 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3290 124.0090 6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0290 125.0430 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7190 124.2080 4.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8480 122.8020 5.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 121.5440 7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 120.1030 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.1460 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.8730 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8610 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 119.7130 15.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 22 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1199) 52_2H42_II260802143321823380480a > (1199) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(C4=CCCC4)c3)cc2NC1=O > (1199) -13.8 > (1199) 441.56 > (1199) 3.97 > (1199) 72.8 > (1199) 0.644 > (1199) 1 > (1199) 14 > (1199) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823384506a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.5770 121.1800 16.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 121.1870 15.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.2900 14.6520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9980 120.8660 13.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.5110 12.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.8150 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.5150 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.8470 8.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 121.5530 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5090 121.6400 6.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4760 120.9770 7.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.5070 8.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 119.7650 9.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 119.9620 8.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 119.8170 6.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 120.8810 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.9210 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.5490 8.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2150 119.7320 8.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6960 120.9770 8.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0710 122.1360 7.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0740 122.9500 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1240 124.2040 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3020 124.6680 6.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 37.4110 123.8970 6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4680 122.6470 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2530 122.2230 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0350 121.0460 7.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.6340 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.9300 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.6760 13.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 119.9280 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.7810 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1200) 52_2H42_II260802143321823384506a > (1200) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc4cnccc4o3)cc2NC1=O > (1200) -13.8 > (1200) 444.52 > (1200) 2.66 > (1200) 98.8 > (1200) 0.493 > (1200) 1 > (1200) 14 > (1200) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823390048a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2870 122.4170 15.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6480 120.9770 15.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.2010 14.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8240 120.8860 13.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.4810 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.7310 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.4160 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.7630 8.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 121.5210 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3500 121.6740 6.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.0040 7.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5760 120.4160 8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 119.6290 9.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 120.0650 8.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 120.1020 7.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 121.0860 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 119.8320 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 119.4480 8.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 120.3300 8.5380 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6350 121.7750 8.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2160 120.8040 7.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 35.6860 120.7190 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4060 119.5130 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7570 119.4850 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4200 120.6720 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 40.0540 120.6340 5.5470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37.7470 121.8850 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3970 121.9020 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.6000 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7720 119.9230 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.7420 13.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 120.0020 14.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.9880 15.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 21 19 1 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1201) 52_2H42_II260802143321823390048a > (1201) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CC3c3ccc(Cl)cc3)cc2NC1=O > (1201) -13.8 > (1201) 463.99 > (1201) 3.74 > (1201) 72.8 > (1201) 0.605 > (1201) 1 > (1201) 13 > (1201) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300135a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.6320 120.2920 9.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 120.6700 9.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8130 119.7260 9.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 120.4210 10.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 120.0470 10.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1270 120.9950 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.5680 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4550 120.3990 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 120.5680 8.2020 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2830 119.4390 7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 119.4520 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.8620 5.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 121.8930 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 121.9360 7.7710 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6900 122.9900 7.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7890 123.9180 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 123.0270 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8310 122.1570 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3070 123.2770 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 120.0000 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 119.7930 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9640 12.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 120.3460 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.5780 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.0430 14.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.8540 14.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 119.7220 15.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.7760 13.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 122.4020 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4370 122.7450 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 121.7670 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2070 121.9120 9.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 6 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 17 15 1 0 28 22 1 0 19 17 1 0 M CHG 1 14 1 M END > (1202) 52_2H42_II260807195421470300135a > (1202) Nc1nc2cc(-c3c(C4CCCC[NH+]4C4CC45CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1202) -13.8 > (1202) 431.52 > (1202) 1.97 > (1202) 99.0 > (1202) 0.589 > (1202) 1 > (1202) 13 > (1202) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900408a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.3700 119.8290 6.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 121.2170 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4810 122.1920 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 123.5230 6.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 123.9150 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 122.9710 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 121.6140 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.7350 8.4790 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3280 120.4420 9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 120.2120 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1690 119.9220 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.8790 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.1330 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.4250 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 120.7260 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9700 119.6750 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 120.0150 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 121.3580 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 121.9050 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3570 123.2050 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4640 124.1770 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6580 123.5470 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2480 122.3820 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 122.0280 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.0760 13.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.0470 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 119.5700 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.2590 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.5640 13.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 119.6390 7.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 118.6700 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.1990 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 6 30 31 1 0 30 32 1 0 7 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (1203) 52_2H42_II260802140919497900408a > (1203) Cc1ccccc1[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1203) -13.7 > (1203) 429.5 > (1203) 2.87 > (1203) 99.0 > (1203) 0.463 > (1203) 1 > (1203) 15 > (1203) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900457a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 31.3010 123.4880 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 122.2600 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5010 122.2660 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 120.9450 7.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.3600 8.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9500 120.2250 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.9420 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 119.8230 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 119.9840 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.2720 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.4000 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.7270 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.7020 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 120.0530 10.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 121.3830 10.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 121.9340 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 123.2180 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 124.1870 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5430 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.3850 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 122.0160 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.4970 13.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.0470 14.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.9590 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8990 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8830 13.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4750 119.1820 7.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 119.4700 7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 118.6110 6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5530 118.1010 8.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1204) 52_2H42_II260802140919497900457a > (1204) CC(C)CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)O > (1204) -13.7 > (1204) 409.49 > (1204) 3.21 > (1204) 114.8 > (1204) 0.596 > (1204) 0 > (1204) 16 > (1204) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900568a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.7270 122.6200 5.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5430 121.3950 6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1290 121.3950 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5790 121.3300 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0420 121.6550 6.9910 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9740 121.6260 8.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.2390 8.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.1780 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 119.9680 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.9230 11.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 120.0820 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.2950 12.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.3550 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 120.5830 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5920 119.4760 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 119.7440 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8500 121.0660 10.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 121.5420 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 122.8550 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8440 123.7740 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.2730 10.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 122.1430 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1040 121.8620 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.5020 13.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.1860 14.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.1460 14.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.1420 16.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 120.0510 13.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 119.3320 7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 119.2820 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 120.6810 5.9080 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7110 121.2400 5.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 32 1 1 31 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 31 1 M END > (1205) 52_2H42_II260802140919497900568a > (1205) CC(C)CC1CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH+]1C > (1205) -13.7 > (1205) 436.54 > (1205) 1.06 > (1205) 102.2 > (1205) 0.565 > (1205) 1 > (1205) 17 > (1205) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497900956b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5450 118.6750 5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9940 119.9990 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8360 121.0750 5.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3980 122.3030 6.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0680 122.4860 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1280 121.4810 5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 121.7710 6.1770 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7650 120.6820 5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3000 121.9330 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.7380 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 120.4950 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 120.2670 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 120.0260 11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 120.0090 12.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.2260 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.4610 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.6650 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 119.5780 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 119.8450 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 121.1500 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 121.6410 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 122.9410 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1740 123.8670 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 123.3350 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 122.2020 10.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 121.9150 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.1660 13.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.2180 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 119.7730 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.5080 15.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.7440 13.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6160 120.2150 5.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 1 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (1206) 52_2H42_II260802140919497900956b > (1206) Cc1cncc(C(C)[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (1206) -13.7 > (1206) 430.49 > (1206) 1.84 > (1206) 124.0 > (1206) 0.444 > (1206) 1 > (1206) 15 > (1206) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497901451a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0400 123.7420 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 122.8090 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 123.2040 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 122.0650 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 121.7660 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.4830 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 120.2430 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0210 120.0590 9.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.0900 8.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 121.4410 7.4930 N 0 0 1 0 0 0 0 0 0 0 0 0 31.7440 122.2790 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 123.1930 6.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3570 123.9080 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5040 123.0750 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3640 121.9110 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0400 121.2950 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 122.2400 5.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5870 121.4520 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.8340 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.7900 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 119.9790 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.2100 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.3550 13.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.6000 14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.1510 14.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 120.0580 15.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9110 13.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.3900 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.6750 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.0020 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 121.4990 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 12 1 0 M CHG 1 10 1 M END > (1207) 52_2H42_II260802140919497901451a > (1207) Nc1nc2cc(-c3c(C[NH+]4CC5CC=CCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1207) -13.7 > (1207) 417.49 > (1207) 1.29 > (1207) 99.0 > (1207) 0.558 > (1207) 1 > (1207) 14 > (1207) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902077a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7580 123.8050 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6580 122.8550 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 123.5700 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2520 122.6200 7.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5880 121.3030 7.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2530 121.2460 5.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2160 119.8490 5.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 118.9900 5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 118.8960 7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.2810 7.9420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1490 120.2730 9.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 120.0690 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0320 119.9940 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.1230 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.3250 11.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.3940 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8190 120.6100 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 119.4910 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 119.7420 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 121.0590 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 121.5250 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 122.8380 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0460 123.7460 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 123.2660 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 122.1440 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3680 121.8800 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.4010 12.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.6170 14.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.1930 14.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.0680 15.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 120.0170 13.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (1208) 52_2H42_II260802140919497902077a > (1208) CCCOC1C[NH2+]CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1208) -13.7 > (1208) 423.5 > (1208) 1.16 > (1208) 120.4 > (1208) 0.566 > (1208) 1 > (1208) 15 > (1208) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497902381a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.2300 123.8700 10.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1620 122.9270 10.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 123.3130 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0820 122.1670 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 121.8510 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 120.5600 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.2940 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2150 120.2300 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.4390 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 121.5760 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3210 122.8560 7.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1620 123.4820 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 122.6680 6.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 121.4600 6.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 120.2760 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2190 119.8580 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6920 120.8090 7.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 35.1670 119.6750 5.6620 F 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 118.7060 7.3050 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 120.0140 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 119.8220 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1450 119.8650 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.1030 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1070 13.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.2650 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.7660 14.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 119.5430 15.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.6480 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.4810 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 119.7820 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 121.1150 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 121.6200 10.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 10 1 0 28 22 1 0 M END > (1209) 52_2H42_II260802140919497902381a > (1209) Nc1nc2cc(-c3c(Cc4ncnn4CC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1209) -13.7 > (1209) 444.38 > (1209) 2.05 > (1209) 125.3 > (1209) 0.494 > (1209) 0 > (1209) 13 > (1209) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905737b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9020 124.3470 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0100 123.2160 7.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 121.9180 7.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 123.1150 6.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4360 122.9230 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 121.6750 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 121.4540 5.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4030 120.2790 6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5850 119.7620 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.6380 8.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9300 120.4620 9.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.0100 9.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8080 119.7920 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.0170 11.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.4660 11.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.6940 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7740 121.2790 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 122.7250 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2930 123.2070 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 122.3330 10.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 122.6170 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3690 121.4120 10.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0700 121.1600 9.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 120.3690 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 120.9540 10.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 120.4400 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 120.7760 12.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.2260 14.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.9520 14.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8010 15.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.8170 13.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1210) 52_2H42_II260802140919497905737b > (1210) CC(C)CCc1nccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1210) -13.7 > (1210) 417.47 > (1210) 3.08 > (1210) 112.4 > (1210) 0.516 > (1210) 0 > (1210) 12 > (1210) A:MG502;A:H613;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906079c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.8470 119.6810 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 119.9300 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2910 120.2260 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 121.1160 7.5790 N 0 0 1 0 0 0 0 0 0 0 0 0 33.2790 122.5180 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 123.4430 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9500 122.6490 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 121.2530 7.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5040 120.1200 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0160 120.0110 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.7220 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9230 119.5920 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 119.7610 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.0560 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.1820 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7430 120.4840 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.4250 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.7540 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 121.0940 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 121.6260 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 122.9280 10.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1920 123.8880 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 123.2850 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 122.1280 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3650 121.7840 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.1790 13.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.3800 14.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.8340 14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.6610 15.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.6050 13.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1211) 52_2H42_II260802140919497906079c > (1211) C#CC[NH+]1CCCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1211) -13.7 > (1211) 403.47 > (1211) 0.53 > (1211) 99.0 > (1211) 0.552 > (1211) 1 > (1211) 13 > (1211) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497906551b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 35.0060 121.9100 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 123.1320 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2210 124.3400 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6350 122.8510 5.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 122.9600 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 121.9520 6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 121.1230 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.0990 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 120.1140 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 119.9480 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.9370 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 120.0750 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.2290 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.2560 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.4090 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.2530 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 119.4460 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 120.7390 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.1390 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 122.4560 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7730 123.3150 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 122.9490 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 121.8640 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 121.6630 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.4110 13.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.0750 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.1290 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 120.1550 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7510 120.0770 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1212) 52_2H42_II260802140919497906551b > (1212) CC(C)CCC#CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1212) -13.7 > (1212) 389.46 > (1212) 3.29 > (1212) 94.5 > (1212) 0.668 > (1212) 0 > (1212) 15 > (1212) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497906929a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.1040 123.0150 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 122.6880 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3930 122.9240 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 121.7220 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 121.5100 6.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4040 120.2230 6.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 119.6390 7.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.6290 8.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9200 120.4660 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 120.0970 9.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8290 119.9270 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.0880 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 120.4180 12.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 120.6210 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6220 120.8370 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 119.7180 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 119.9560 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 121.2640 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 121.7090 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 123.0220 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.9170 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 123.4670 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 122.3560 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 122.1050 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.5870 13.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.0910 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.9640 14.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.8420 15.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 119.9200 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1213) 52_2H42_II260802140919497906929a > (1213) CCCc1nccn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1213) -13.7 > (1213) 389.42 > (1213) 2.45 > (1213) 112.4 > (1213) 0.554 > (1213) 0 > (1213) 12 > (1213) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497908167a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.8210 119.2060 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.4660 8.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6350 121.5690 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 122.9750 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 123.5900 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2580 122.6180 6.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4300 122.8270 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 121.3980 6.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 120.3000 9.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 120.0970 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1680 119.9300 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.9720 12.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 120.1790 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.3450 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9650 120.5650 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 119.4770 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 119.7420 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 121.0430 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 121.5110 10.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1640 122.8050 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 123.7120 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.2140 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1120 122.1000 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 121.8200 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.1670 13.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.3590 14.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 119.8980 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7010 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.7820 13.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1214) 52_2H42_II260802140919497908167a > (1214) CC(c1ccn(C)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1214) -13.7 > (1214) 388.43 > (1214) 2.8 > (1214) 99.5 > (1214) 0.562 > (1214) 0 > (1214) 12 > (1214) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909221b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5160 124.5170 4.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1920 123.5080 5.9260 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3110 123.4770 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3170 122.1890 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 121.5380 7.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5450 121.1270 6.4200 N 0 0 1 0 0 0 0 0 0 0 0 0 32.0810 120.7380 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 119.7370 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.2320 8.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1050 121.6040 8.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0990 120.1820 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.8370 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9900 119.7710 11.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1820 120.0320 12.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.3550 12.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.4250 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8250 120.7350 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7920 119.6890 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 120.0260 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 121.3600 10.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 121.9000 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1850 123.1860 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2850 124.1450 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 123.5320 10.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0960 122.3750 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4690 122.0190 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.6790 13.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2270 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 120.1400 14.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 120.1410 16.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 119.9910 13.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9540 122.1190 5.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1215) 52_2H42_II260802140919497909221b > (1215) CC1CCC[NH+](CCC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1215) -13.7 > (1215) 435.55 > (1215) 2.12 > (1215) 99.0 > (1215) 0.57 > (1215) 1 > (1215) 15 > (1215) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909621a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.4630 120.3490 5.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9430 120.4880 6.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 119.2340 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 121.8880 5.7760 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0030 121.9700 5.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 123.3100 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4750 123.4670 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 123.5500 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 122.4230 7.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3170 120.9570 7.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3480 120.6520 8.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9280 120.3990 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 120.2050 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 119.9900 11.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9890 12.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2180 12.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.4400 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.7700 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 119.7880 11.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 120.1450 11.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 121.4390 11.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 122.0010 10.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 123.2480 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1590 124.2130 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 123.5340 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9460 122.3930 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 122.0120 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.3010 13.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8100 14.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.7430 15.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6010 16.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.7970 13.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 9 4 1 0 32 15 1 0 26 21 1 0 M CHG 1 11 1 M END > (1216) 52_2H42_II260802140919497909621a > (1216) CC1(C)C2CCCCC2C1[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1216) -13.7 > (1216) 433.54 > (1216) 2.72 > (1216) 111.2 > (1216) 0.55 > (1216) 1 > (1216) 16 > (1216) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909790a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.5280 119.3280 6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.4470 7.9020 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2510 121.8250 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2440 121.7650 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 122.1700 6.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7600 121.5930 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7410 122.2560 6.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0900 123.2500 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 123.2380 7.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.3220 9.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.0510 9.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.9290 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.0630 11.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.3250 11.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.4670 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4420 120.7550 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4410 119.6870 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 120.0050 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7490 121.3430 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5040 121.8640 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 123.1670 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 124.1210 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 123.5380 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 122.3850 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0540 122.0510 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 120.5090 12.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.0810 14.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.0040 14.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9310 15.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.9550 13.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1217) 52_2H42_II260802140919497909790a > (1217) CC(CCn1cncn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1217) -13.7 > (1217) 404.43 > (1217) 2.09 > (1217) 125.2 > (1217) 0.522 > (1217) 0 > (1217) 13 > (1217) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909922a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1320 124.5340 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 123.2510 5.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 123.1480 6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 124.1170 7.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 121.8630 7.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.7200 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 119.4100 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 119.2070 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.4010 8.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0020 120.3270 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.1390 10.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 120.0640 11.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.1640 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.3450 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.4300 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.6540 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.5440 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.8000 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 121.1120 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.5720 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 122.8830 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9480 123.7890 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 123.3110 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 122.1920 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 121.9250 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.5050 13.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.0970 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 120.1250 14.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 120.1020 16.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 120.1070 13.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 121.7610 7.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5640 122.0240 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 6 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1218) 52_2H42_II260802140919497909922a > (1218) CNC(=O)N1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1C > (1218) -13.7 > (1218) 435.49 > (1218) 2.22 > (1218) 126.9 > (1218) 0.566 > (1218) 0 > (1218) 14 > (1218) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100510a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9950 123.8610 10.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 122.9350 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.3390 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8470 122.2030 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2240 121.9150 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 120.6330 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.3930 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 120.2330 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.3260 8.3330 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9160 119.4310 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 119.9980 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 121.4930 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 121.7130 7.6780 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3170 122.7590 8.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 122.8380 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 123.5440 6.2440 F 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 121.6030 7.0040 F 0 0 0 0 0 0 0 0 0 0 0 0 33.5970 123.4340 8.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.0150 9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 119.9480 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.0940 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.3130 12.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.5190 13.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.1550 14.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 120.1190 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.1050 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.0450 13.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.5330 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.8110 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.1350 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 121.6230 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (1219) 52_2H42_II2608021409194979100510a > (1219) Nc1nc2cc(-c3c(C4CCC[NH+]4CC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1219) -13.7 > (1219) 433.41 > (1219) 1.59 > (1219) 99.0 > (1219) 0.583 > (1219) 1 > (1219) 16 > (1219) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100510b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0680 123.8670 10.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 122.9320 10.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 123.3260 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.1830 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.8850 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 120.6020 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3530 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.1730 9.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.2520 8.3590 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0410 119.3800 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 119.9310 6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 121.4300 6.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 121.6410 7.7080 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3250 122.7140 8.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 122.8180 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 121.6000 7.3890 F 0 0 0 0 0 0 0 0 0 0 0 0 33.5010 123.6530 8.0720 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 123.2670 6.2110 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.9480 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 119.8930 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 120.0580 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2860 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.5100 13.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.1590 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.1150 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 120.1110 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 120.0210 13.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.5090 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.7970 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.1230 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.6220 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (1220) 52_2H42_II2608021409194979100510b > (1220) Nc1nc2cc(-c3c(C4CCC[NH+]4CC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1220) -13.7 > (1220) 433.41 > (1220) 1.59 > (1220) 99.0 > (1220) 0.583 > (1220) 1 > (1220) 16 > (1220) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100874a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.8330 118.8030 7.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.3060 6.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0190 120.8760 6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.1550 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 120.6950 4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 121.9650 4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6030 122.7000 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 122.1690 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 122.9720 7.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 122.6260 7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 121.1380 8.0140 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9280 120.7770 9.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 120.6220 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.2990 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1360 11.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.2930 11.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.6140 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 120.7620 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7450 119.6040 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 119.7920 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 121.0830 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 121.4790 10.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 122.7980 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6970 123.6560 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9710 123.2920 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 122.2080 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 122.0100 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.0910 12.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.1080 14.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.6990 14.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.3660 15.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.7930 13.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 8 3 1 0 32 15 1 0 26 21 1 0 M END > (1221) 52_2H42_II2608021409194979100874a > (1221) CC1c2ccccc2OCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1221) -13.7 > (1221) 427.46 > (1221) 3.59 > (1221) 103.8 > (1221) 0.507 > (1221) 0 > (1221) 13 > (1221) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102544a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.2150 120.5250 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 119.7620 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 118.7340 6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.7340 8.3900 N 0 0 1 0 0 0 0 0 0 0 0 0 30.8890 120.5070 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 120.2650 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 120.0150 11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 120.0090 12.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.2520 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.5030 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 120.7400 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.6630 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 119.9410 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8620 121.2490 10.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6060 121.7250 10.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 123.0160 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8580 123.9240 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.4190 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 122.3050 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 122.0190 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7720 120.2040 13.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.2410 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 119.7710 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 119.4960 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.7330 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6040 120.7310 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 121.6090 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 122.6790 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 123.9200 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4150 123.0590 5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 121.6650 7.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1222) 52_2H42_II2608021409194979102544a > (1222) CC(C)[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC(C)(C)C1 > (1222) -13.7 > (1222) 421.53 > (1222) 2.42 > (1222) 99.0 > (1222) 0.601 > (1222) 1 > (1222) 15 > (1222) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979102776a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.7500 123.5920 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 122.7530 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 123.2540 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.1910 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 122.0050 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.7730 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 120.6330 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 120.7060 9.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 121.0500 7.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.2480 7.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 120.8840 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 122.0880 6.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 122.1790 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 123.2840 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3900 122.9920 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 123.8250 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.4730 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 120.1600 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.0860 11.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.3170 11.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.1710 12.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.2290 13.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.7410 14.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.4180 15.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 119.7510 13.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 119.6200 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.8000 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 121.0740 10.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 121.4560 10.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (1223) 52_2H42_II2608021409194979102776a > (1223) Nc1nc2cc(-c3c(-n4nccc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1223) -13.7 > (1223) 387.4 > (1223) 2.37 > (1223) 112.4 > (1223) 0.558 > (1223) 0 > (1223) 13 > (1223) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105424a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9080 123.5380 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 122.6510 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.1150 10.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8690 122.0090 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 121.7750 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.5070 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.3140 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.2600 9.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.4220 8.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 119.3820 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5470 120.0330 5.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5700 121.5510 6.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 122.2280 5.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 122.1190 6.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0780 121.4330 6.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0340 122.5100 6.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4690 123.7780 6.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 123.5590 6.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.0840 9.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 119.9520 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9880 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.1650 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 120.2520 13.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 119.8290 14.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 119.8350 14.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 119.7550 15.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.8710 13.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.3700 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 119.5950 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 120.9040 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.3340 10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 14 1 0 27 21 1 0 M END > (1224) 52_2H42_II2608021409194979105424a > (1224) Nc1nc2cc(-c3c(CCCC(=O)N4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1224) -13.7 > (1224) 420.47 > (1224) 2.25 > (1224) 114.9 > (1224) 0.654 > (1224) 0 > (1224) 14 > (1224) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106113a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.4080 121.4780 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 122.0200 7.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 123.3080 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 120.9460 8.1680 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6520 119.6340 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4180 118.6740 7.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4240 119.5060 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1220 119.0240 7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 120.4630 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3240 120.6570 9.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.2550 9.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1200 119.9560 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.0440 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 120.4410 12.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.7600 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0480 121.2230 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 122.6390 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4020 123.0090 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 122.0500 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 122.2180 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 120.9810 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3980 120.6220 9.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6150 120.0150 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 120.6940 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 120.2960 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.5940 13.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 119.9770 14.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.7560 14.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.5300 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 119.7580 13.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 7 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1225) 52_2H42_II2608021409194979106113a > (1225) CC(C)C(C(=O)C1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1225) -13.7 > (1225) 405.46 > (1225) 3.03 > (1225) 111.6 > (1225) 0.675 > (1225) 0 > (1225) 11 > (1225) A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106286a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 30.7200 122.6020 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2780 121.5360 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.9510 8.5400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7210 119.7240 7.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 119.7450 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 118.7740 7.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0390 121.0390 7.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 121.3360 6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8210 121.9100 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4540 122.3480 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.6740 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 120.4460 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.1950 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1600 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 120.3890 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.6600 11.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5090 120.9140 11.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5270 119.8340 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 120.1170 11.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 121.4320 10.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5460 121.9190 10.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 123.2120 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 124.1320 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.6110 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7080 122.4870 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 122.1900 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 120.4190 13.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 119.8350 14.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7960 119.8000 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.6150 15.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.9230 13.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1226) 52_2H42_II2608021409194979106286a > (1226) CCC(OC(=O)OC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1226) -13.7 > (1226) 425.45 > (1226) 3.32 > (1226) 130.1 > (1226) 0.596 > (1226) 0 > (1226) 14 > (1226) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106386a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9580 123.7950 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 122.8840 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1860 123.3140 10.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 122.1920 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.9230 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 120.6470 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.4380 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.4550 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.6710 8.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 121.1600 7.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 122.4430 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 122.3450 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 123.3980 5.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8280 122.9020 4.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8550 124.0110 4.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8640 124.5410 6.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7000 124.0500 6.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 121.0440 6.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.3330 6.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.2670 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 120.0540 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.0340 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.2240 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.1530 13.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3020 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.8490 14.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.6060 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.7940 13.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.5330 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 119.7890 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 121.1080 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.5690 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 17 13 1 0 M END > (1227) 52_2H42_II2608021409194979106386a > (1227) Nc1nc2cc(-c3c(Cn4cc(C5CCOC5)nn4)ccc4c3OCC(=O)N4)ccn2n1 > (1227) -13.7 > (1227) 432.44 > (1227) 1.45 > (1227) 134.5 > (1227) 0.495 > (1227) 0 > (1227) 15 > (1227) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497910678a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.9870 121.9290 5.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 121.5940 7.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3490 120.4590 8.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 120.3420 9.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 120.2020 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 120.0880 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1310 12.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.2840 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 120.3840 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 120.5640 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 119.4200 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 119.6360 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 120.9400 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5930 121.3610 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7290 122.6810 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7320 123.5590 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 123.1520 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 122.0520 10.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 121.8270 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.2950 12.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.4870 14.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.1060 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.9610 15.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.9970 13.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1710 122.8290 8.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 123.9090 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2980 123.3070 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 122.1030 5.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 121.1350 6.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (1228) 52_2H42_II260802140919497910678a > (1228) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCO1 > (1228) -13.7 > (1228) 393.45 > (1228) 2.81 > (1228) 103.8 > (1228) 0.709 > (1228) 0 > (1228) 12 > (1228) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107428b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1900 123.9290 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 123.0070 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 123.3970 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0940 122.2700 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4780 121.9680 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9040 120.6840 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.4230 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2710 120.2740 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.3460 8.1180 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3560 119.0800 7.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5730 119.5720 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 120.9070 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 121.5330 7.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9370 122.6320 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 122.2050 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4870 122.2600 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6000 121.7570 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2410 121.3180 5.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 121.5100 5.0420 S 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 120.0360 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1010 119.9550 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 120.1010 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.3310 11.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.5320 12.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.1490 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1110 14.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 120.0890 15.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.0410 13.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9460 119.6130 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 119.9070 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 121.2230 10.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 121.7150 10.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (1229) 52_2H42_II2608021409194979107428b > (1229) Nc1nc2cc(-c3c([NH+]4CCCC4Cc4cccs4)ccc4c3OCC(=O)N4)ccn2n1 > (1229) -13.7 > (1229) 447.54 > (1229) 2.29 > (1229) 99.0 > (1229) 0.446 > (1229) 1 > (1229) 14 > (1229) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108021a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 32.0840 123.2750 6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3250 122.7550 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 121.7620 7.5740 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0230 121.3800 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8150 120.0950 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 119.5600 7.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.3780 8.2320 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8610 120.3060 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 120.0860 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8240 120.0220 11.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 120.1630 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.3700 12.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 120.4440 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.6630 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 119.5470 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 119.7970 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 121.1130 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 121.5700 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.8830 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.7880 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.3190 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.2000 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 121.9360 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5630 13.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.1430 14.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.1610 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.1520 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 120.1170 13.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1230) 52_2H42_II2608021409194979108021a > (1230) CCC1CCOC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1230) -13.7 > (1230) 379.42 > (1230) 2.8 > (1230) 103.8 > (1230) 0.725 > (1230) 0 > (1230) 15 > (1230) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108654b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.6170 121.8040 4.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5510 121.4560 5.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3090 120.1570 5.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.8830 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 120.8390 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.4100 8.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1310 120.2200 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.9690 9.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0220 119.7840 11.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.8660 12.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 120.1300 12.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.3100 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5940 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8390 119.5210 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 119.8310 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 121.1650 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 121.6820 10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 122.9860 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1960 123.9360 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 123.3640 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 122.2130 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.8880 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.1760 13.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.3130 14.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.8030 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5900 15.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.6580 13.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 122.1530 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3190 123.3290 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 122.4680 5.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 28 30 2 0 30 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1231) 52_2H42_II2608021409194979108654b > (1231) Cc1ncc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)n1 > (1231) -13.7 > (1231) 401.43 > (1231) 2.31 > (1231) 120.3 > (1231) 0.54 > (1231) 0 > (1231) 13 > (1231) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979108713a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.7560 119.8320 8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0660 120.8140 8.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2770 122.0540 8.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4580 122.1510 6.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 122.1520 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2380 120.8400 7.1080 N 0 0 2 0 0 0 0 0 0 0 0 0 30.6410 120.1840 5.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 119.0160 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2580 119.5980 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.7170 8.2260 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7950 120.4540 9.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.8790 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.6360 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9380 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.4780 12.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 120.7320 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 121.2700 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3920 122.7060 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1250 123.1370 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 122.2170 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 122.4430 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3050 121.2170 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0340 120.9110 9.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2070 120.2060 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 120.8430 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 120.3810 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.8230 13.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.2840 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.9100 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.7380 15.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.7110 13.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1232) 52_2H42_II2608021409194979108713a > (1232) C#CCCC[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1232) -13.7 > (1232) 417.49 > (1232) 1.44 > (1232) 99.0 > (1232) 0.431 > (1232) 1 > (1232) 14 > (1232) A:MG502;A:H613;A:N661;A:N662;A:S663;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979109305b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.1560 122.8500 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7780 122.4890 7.3080 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 121.3280 6.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 120.6310 6.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4120 120.1510 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 121.3020 5.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 122.2290 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2930 121.5710 7.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4340 120.7210 8.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.5050 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 120.2520 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 120.0150 11.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 120.0180 12.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2430 12.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.4790 11.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.6500 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.5040 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.7160 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 121.0170 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 121.4380 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 122.7580 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8210 123.6340 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 123.2280 10.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7690 122.1290 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.9100 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.1890 13.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.2290 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.7880 14.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.5250 15.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 119.7550 13.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (1233) 52_2H42_II2608021409194979109305b > (1233) COCC1CCCC1[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1233) -13.7 > (1233) 409.47 > (1233) 1.32 > (1233) 120.4 > (1233) 0.547 > (1233) 1 > (1233) 15 > (1233) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979111351a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0710 123.8830 10.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 122.9450 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 123.3360 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 122.1940 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8820 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.5910 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.3220 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 120.2790 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.4940 8.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6900 119.7220 7.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 120.3250 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 121.4460 6.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 121.5490 7.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 122.6730 8.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2550 122.5140 7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 123.2930 6.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 123.8550 7.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0450 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 119.8270 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.8610 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.1090 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.0970 13.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2440 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.7310 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.4880 15.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.6210 13.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.5090 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.8060 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.1370 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 121.6360 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 14 1 0 26 20 1 0 M END > (1234) 52_2H42_II2608021409194979111351a > (1234) Nc1nc2cc(-c3c(-c4ncnn4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1234) -13.7 > (1234) 402.42 > (1234) 2.29 > (1234) 125.3 > (1234) 0.538 > (1234) 0 > (1234) 13 > (1234) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979112159a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.8280 123.5370 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.6640 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.1400 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.0440 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 121.8280 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 120.5740 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4020 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 120.3920 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.5860 8.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5100 122.0240 7.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4510 121.9760 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 120.5590 6.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3370 120.1670 5.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1010 121.3670 4.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2590 119.7290 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.1430 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.9460 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 119.9870 12.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.2070 12.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.1810 13.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.3480 14.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.8650 14.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.6330 15.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.7650 13.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8060 119.4260 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 119.6320 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 120.9310 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 121.3440 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 12 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 9 1 0 24 18 1 0 M CHG 1 14 1 M END > (1235) 52_2H42_II2608021409194979112159a > (1235) Nc1nc2cc(-c3c(C4CCC(C[NH3+])C4)ccc4c3OCC(=O)N4)ccn2n1 > (1235) -13.7 > (1235) 379.44 > (1235) 1.43 > (1235) 122.2 > (1235) 0.635 > (1235) 1 > (1235) 14 > (1235) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979113723a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.4400 123.3850 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 121.9180 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 121.4620 5.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8950 121.0420 8.0070 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3550 119.8240 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 120.0260 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.1360 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 120.7300 6.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 119.4140 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 118.9550 7.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 120.7080 9.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 120.2520 9.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.9260 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 120.0520 11.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8860 120.5090 11.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.8480 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 121.3490 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 122.7810 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 123.1740 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 122.2250 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 122.4120 10.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 121.1680 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3180 120.8230 10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5330 120.1860 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 120.8560 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0060 120.4350 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.7040 12.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.0890 14.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.7920 14.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.5520 15.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.7490 13.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 4 1 M END > (1236) 52_2H42_II2608021409194979113723a > (1236) CC(C)[NH+](Cc1c[nH]cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1236) -13.7 > (1236) 419.47 > (1236) 1.16 > (1236) 127.7 > (1236) 0.384 > (1236) 1 > (1236) 11 > (1236) A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979115035a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.1100 122.0330 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 121.0030 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.8070 8.5750 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8210 120.5280 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 120.2600 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.9870 11.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 119.9920 12.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.2700 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 120.5420 11.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5830 120.8400 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5710 119.8210 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 120.1490 11.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 121.4510 11.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 121.9710 10.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 123.2370 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 124.1740 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 123.5740 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 122.4490 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 122.1050 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.2350 13.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.3040 14.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.7690 14.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.4770 15.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 119.6960 13.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2130 119.7140 8.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9980 120.2500 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5460 119.0490 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 118.3640 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0330 117.5070 5.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 118.8140 7.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 19 10 2 0 30 25 1 0 24 7 1 0 18 13 1 0 M END > (1237) 52_2H42_II2608021409194979115035a > (1237) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC(=O)O1 > (1237) -13.7 > (1237) 407.43 > (1237) 2.51 > (1237) 120.8 > (1237) 0.638 > (1237) 0 > (1237) 16 > (1237) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117252a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.2590 121.6620 5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2580 121.5140 6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 122.7330 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 121.5180 7.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.1780 8.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.1390 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.9270 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8730 119.8970 11.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.0700 12.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.2790 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.3170 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.5570 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 119.4600 10.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 119.7300 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9750 121.0470 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 121.5240 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 122.8260 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9810 123.7420 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 123.2420 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.1170 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 121.8320 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.5100 13.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.1420 14.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.1460 15.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 120.1640 16.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 120.0570 13.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 120.2440 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5950 120.2050 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0380 119.9850 5.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 1 0 11 6 1 0 21 12 2 0 29 27 1 0 26 9 1 0 20 15 1 0 M END > (1238) 52_2H42_II2608021409194979117252a > (1238) CC(C)(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1238) -13.7 > (1238) 391.48 > (1238) 3.68 > (1238) 94.5 > (1238) 0.692 > (1238) 0 > (1238) 17 > (1238) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117343a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.4300 122.6880 7.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 123.5960 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 123.1940 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 121.8360 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 121.3990 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 120.0430 6.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 119.6470 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.6980 8.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0660 120.5630 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.2450 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 120.1020 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.2400 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.5210 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.6940 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.8610 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8340 119.7070 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 119.9030 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.1980 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7160 121.6020 10.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 122.9200 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.7850 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 123.4090 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 122.3190 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 122.1130 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.6690 13.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.2020 14.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.1300 14.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.0370 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.1050 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1239) 52_2H42_II2608021409194979117343a > (1239) CCCc1cncn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1239) -13.7 > (1239) 389.42 > (1239) 2.45 > (1239) 112.4 > (1239) 0.554 > (1239) 0 > (1239) 15 > (1239) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497911738a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.9110 122.7070 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 122.2620 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 121.6430 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 121.2370 5.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 121.7240 6.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 121.6940 7.7710 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3810 120.2580 8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.2410 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 120.0550 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 120.0230 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.1640 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.3410 12.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.3820 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 120.5800 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.4510 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.6840 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 120.9930 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6120 121.4320 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 122.7460 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7690 123.6370 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 123.2010 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 122.0920 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 121.8490 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7640 120.5370 13.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1580 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 120.2030 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 120.2210 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 120.1500 13.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 122.5590 7.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1240) 52_2H42_II260802140919497911738a > (1240) CC1=CCOC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1240) -13.7 > (1240) 391.43 > (1240) 2.59 > (1240) 103.8 > (1240) 0.665 > (1240) 0 > (1240) 13 > (1240) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117630a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8430 123.0710 9.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.2900 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 122.8520 9.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 121.8310 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.7220 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 120.5340 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.4650 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 120.4620 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8720 120.6380 8.2380 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6250 122.1580 7.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 122.4720 6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 121.7100 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5640 120.5080 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6440 119.7860 7.7180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2400 118.7320 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5050 119.3650 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.1350 7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 120.2300 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 120.0890 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.1650 12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.3470 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.3400 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.5770 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 120.1510 14.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 119.9980 16.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 120.0160 13.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9690 119.3340 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 119.4360 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 120.6730 10.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 120.9820 9.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 17 9 1 0 M END > (1241) 52_2H42_II2608021409194979117630a > (1241) Nc1nc2cc(-c3c(C45CCC=CC4CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1241) -13.7 > (1241) 401.47 > (1241) 3.7 > (1241) 94.5 > (1241) 0.639 > (1241) 0 > (1241) 12 > (1241) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117987b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.2950 119.2340 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5560 8.4830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3340 121.5420 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 121.0640 6.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 121.9770 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 123.3440 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7690 124.3270 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1430 123.9150 5.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0110 124.8790 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 123.7070 7.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2040 122.8490 8.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.3370 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.1140 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8710 119.9280 11.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 119.9600 12.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.1860 12.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.3830 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.6500 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.5750 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.8680 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.1890 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.6880 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 122.9830 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0370 123.9150 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 123.3750 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 122.2400 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.9310 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7830 120.2890 13.3950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 119.7700 14.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 119.7460 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.6290 16.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.7950 13.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 3 1 0 17 12 1 0 27 18 2 0 9 7 1 0 32 15 1 0 26 21 1 0 M END > (1242) 52_2H42_II2608021409194979117987b > (1242) CC(c1ncc(C2CC2)cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1242) -13.7 > (1242) 427.47 > (1242) 3.13 > (1242) 120.3 > (1242) 0.513 > (1242) 0 > (1242) 13 > (1242) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979118807a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9250 123.8400 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 122.9140 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 123.3120 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 122.1740 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.8760 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 120.5970 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.3510 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 120.2160 9.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.3180 8.0330 N 0 0 1 0 0 0 0 0 0 0 0 0 30.8220 121.5440 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 122.8070 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 123.6900 7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 122.7730 6.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 121.3560 6.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 119.0240 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 119.0840 5.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 118.5680 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.9650 9.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8460 119.8470 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.9830 11.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.2330 11.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.3270 12.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.4670 14.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.0090 14.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.8470 15.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.8370 13.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.5060 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 119.7910 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9250 121.1130 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.6070 10.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 1 0 17 15 1 0 26 20 1 0 M CHG 1 9 1 M END > (1243) 52_2H42_II2608021409194979118807a > (1243) Nc1nc2cc(-c3c([NH+](C4CCCC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1243) -13.7 > (1243) 405.48 > (1243) 1.93 > (1243) 99.0 > (1243) 0.616 > (1243) 1 > (1243) 15 > (1243) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979119495a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.6380 122.1760 7.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 122.0020 7.9520 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4020 122.2080 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 121.0480 5.6350 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7900 121.2690 4.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 119.6970 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9720 119.4720 7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.6380 8.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2030 120.4200 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 120.1720 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 119.9890 11.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.0420 12.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.2810 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.4780 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8760 120.7110 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9440 119.6090 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 119.8770 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 121.1960 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 121.6750 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.9850 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 123.9070 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.3980 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0510 122.2670 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 121.9820 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.3810 13.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 119.9300 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.8590 14.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 119.7390 16.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.8770 13.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (1244) 52_2H42_II2608021409194979119495a > (1244) CC1CC([NH3+])CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1244) -13.7 > (1244) 393.47 > (1244) 1.82 > (1244) 122.2 > (1244) 0.613 > (1244) 1 > (1244) 16 > (1244) A:H613;A:N661;A:N662;A:S663;A:Y664;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979119686a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.3460 123.5750 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 123.1310 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4910 121.7280 7.3120 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9820 121.7610 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.5060 5.4270 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0000 119.2200 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 118.7630 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6980 119.8760 7.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4690 121.0760 8.2880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8900 120.7600 9.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.5120 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 120.2280 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.1770 12.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.4160 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.7130 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 120.9570 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.8980 11.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 120.1590 11.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 121.4260 10.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6300 121.9010 10.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 123.1590 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8410 124.0570 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 123.5350 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 122.4390 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 122.1510 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.4390 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 119.7940 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.7690 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.5690 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9150 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0270 120.3230 6.3520 N 0 0 1 0 0 0 0 0 0 0 0 0 27.9970 121.4020 6.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 1 9 3 1 0 15 10 1 0 25 16 2 0 31 5 1 0 30 13 1 0 24 19 1 0 M CHG 1 31 1 M END > (1245) 52_2H42_II2608021409194979119686a > (1245) CCC1CC2CCC(C1c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)[NH+]2C > (1245) -13.7 > (1245) 433.54 > (1245) 1.87 > (1245) 99.0 > (1245) 0.586 > (1245) 1 > (1245) 15 > (1245) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979120474a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5070 120.4180 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4340 119.6970 8.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.4940 8.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 121.7560 7.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7230 121.5230 6.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9040 122.8390 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 123.8370 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1700 123.2250 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0260 121.9270 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0810 120.9170 7.1400 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7610 120.3720 5.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0230 120.3470 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.0220 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.8410 11.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 119.9680 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.2880 12.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.4930 11.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.7970 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.7900 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 120.1180 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.4150 10.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.9280 10.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 123.1750 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 124.0980 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.5210 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.4100 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 122.0720 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.4720 13.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 119.9430 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.8310 15.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.7140 16.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.8010 13.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 11 1 M END > (1246) 52_2H42_II2608021409194979120474a > (1246) CCN(CC1CCCCC1[NH3+])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1246) -13.7 > (1246) 436.54 > (1246) 1.94 > (1246) 125.4 > (1246) 0.561 > (1246) 1 > (1246) 13 > (1246) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121640a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.1430 123.9590 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 123.0370 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 123.4370 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0230 122.3080 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 122.0180 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.7350 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.4860 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1400 120.4790 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 120.7520 8.4570 N 0 0 2 0 0 0 0 0 0 0 0 0 29.8580 119.5090 7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 119.7770 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.1140 7.4100 F 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 119.3060 6.2020 F 0 0 0 0 0 0 0 0 0 0 0 0 31.5490 121.4590 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5190 120.8340 6.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 121.7380 5.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1680 122.5590 5.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 123.5550 6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 122.9720 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 120.1500 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 119.8740 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1830 119.9110 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.2100 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.1920 13.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.1830 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.6690 14.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.3720 15.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7170 119.6090 13.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8500 119.6400 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.9220 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 121.2450 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 121.7260 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M CHG 1 9 1 M END > (1247) 52_2H42_II2608021409194979121640a > (1247) Nc1nc2cc(-c3c([NH+](CC(F)F)C4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1247) -13.7 > (1247) 445.45 > (1247) 1.27 > (1247) 108.2 > (1247) 0.546 > (1247) 1 > (1247) 14 > (1247) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497912215a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1220 123.6470 10.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 122.7360 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.1650 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 122.0420 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 121.7680 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.4900 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.2640 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1520 120.1630 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.2990 8.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3800 120.1540 7.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.6650 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5420 120.3220 6.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4370 121.5930 5.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 122.2540 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2510 123.7950 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7890 123.8730 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8040 122.5020 6.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 119.9360 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0320 119.8160 11.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1870 119.9320 12.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.1580 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.2360 13.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.4100 14.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.9640 15.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8180 16.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.7950 13.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 119.3800 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 119.6410 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 120.9590 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 121.4250 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 14 1 0 26 20 1 0 M END > (1248) 52_2H42_II260802140919497912215a > (1248) Nc1nc2cc(-c3c(OCC(=O)OC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1248) -13.7 > (1248) 409.4 > (1248) 1.78 > (1248) 130.1 > (1248) 0.61 > (1248) 0 > (1248) 16 > (1248) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979122801b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.0000 120.5280 5.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6440 121.2090 7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 122.5600 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.3270 8.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3340 120.7440 8.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4340 120.1260 7.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 119.2440 6.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 120.6470 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8620 119.8500 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1690 121.1980 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 121.8590 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 120.2140 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.9370 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0410 119.8250 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 119.9720 12.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8390 120.2340 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.3640 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.6110 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8710 119.5150 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5590 119.7880 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 121.1090 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 121.5840 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0730 122.8950 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1200 123.8150 10.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 123.3070 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 122.1800 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4190 121.8940 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.4270 13.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 119.9930 14.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.9290 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8670 15.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.8740 13.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 8 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1249) 52_2H42_II2608021409194979122801b > (1249) CC(C)C(NC(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1249) -13.7 > (1249) 434.5 > (1249) 2.92 > (1249) 123.6 > (1249) 0.567 > (1249) 0 > (1249) 13 > (1249) A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497912689a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1930 123.8900 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1770 122.9910 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.4100 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1350 122.3110 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5160 122.0370 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 120.7900 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.5620 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4050 120.5860 9.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 120.8390 7.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7560 119.4050 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 118.5480 7.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5640 119.2500 7.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0320 121.8680 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 122.8030 6.5290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6890 123.7290 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 122.7770 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 121.4180 7.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7380 121.8650 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 120.2610 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 119.9810 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 120.0090 12.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 120.2930 11.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.2610 12.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.3060 14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.7840 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.5060 15.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.7130 13.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1110 119.7160 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 119.9750 9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 121.2600 9.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0600 121.7180 9.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 2 0 10 12 1 0 9 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 9 1 0 27 21 1 0 18 14 1 0 M CHG 1 12 -1 M END > (1250) 52_2H42_II260802140919497912689a > (1250) Nc1nc2cc(-c3c(C4(C(=O)[O-])CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (1250) -13.7 > (1250) 418.43 > (1250) 1.12 > (1250) 134.7 > (1250) 0.651 > (1250) -1 > (1250) 12 > (1250) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979127120a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2730 123.9250 10.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2090 122.9810 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 123.3670 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1400 122.2210 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5150 121.9000 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9210 120.6070 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.3280 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2440 120.1130 9.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.1640 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 119.1300 7.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6700 119.3940 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8840 118.5820 5.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.8790 5.9970 S 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 121.1830 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 122.4670 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 122.3650 7.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3620 123.8310 7.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 123.5680 6.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.7940 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 119.7200 11.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.9620 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.2640 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0000 120.4500 13.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.6440 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 120.1350 14.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.0230 15.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.8640 13.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9430 119.5330 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6460 119.8390 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 121.1710 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 121.6780 10.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 2 0 18 15 1 0 27 21 1 0 M END > (1251) 52_2H42_II2608021409194979127120a > (1251) Nc1nc2cc(-c3c(-c4nc(N)sc4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1251) -13.7 > (1251) 433.5 > (1251) 3.28 > (1251) 133.4 > (1251) 0.451 > (1251) 0 > (1251) 15 > (1251) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979127463a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.3170 123.2660 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 122.0110 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6830 121.5460 5.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7830 122.3600 5.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9470 121.5260 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5180 120.1570 5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 120.1680 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3540 119.0850 6.4600 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1250 118.2430 7.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 119.6420 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.9610 7.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9520 120.6890 9.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 120.4760 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 120.2210 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.1630 11.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.3600 11.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.6230 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.8370 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.7200 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.9690 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 121.2840 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.7390 10.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 123.0500 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8600 123.9520 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 123.4880 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 122.3720 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 122.1110 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.3600 12.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 119.7880 14.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.7850 14.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.6080 15.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.9290 13.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 7 3 1 0 32 15 1 0 26 21 1 0 M END > (1252) 52_2H42_II2608021409194979127463a > (1252) C=C1C2OCC=C2C(O)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1252) -13.7 > (1252) 431.45 > (1252) 2.04 > (1252) 124.0 > (1252) 0.531 > (1252) 0 > (1252) 12 > (1252) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979128289a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.8350 122.2140 4.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5720 121.8600 5.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 120.8070 4.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 120.7400 5.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7930 119.9640 5.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 121.6800 6.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 121.8960 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.5800 8.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.3670 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 120.1770 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 119.9820 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.9860 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.1820 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.3730 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.5630 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.4300 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.6580 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 120.9670 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6470 121.4050 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 122.7220 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.6140 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.1790 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.0700 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.8310 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.1420 13.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2660 14.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.8310 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6080 15.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.7680 13.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 122.3870 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 123.5010 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 30 2 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1253) 52_2H42_II2608021409194979128289a > (1253) Cc1oc(=O)n(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C > (1253) -13.7 > (1253) 420.43 > (1253) 1.92 > (1253) 129.7 > (1253) 0.516 > (1253) 0 > (1253) 15 > (1253) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128517a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.1880 119.0880 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.3910 8.5700 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3730 120.2290 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 120.0470 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 119.8970 11.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 119.9470 12.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.1490 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.2970 11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.5290 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0350 119.4260 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 119.6980 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 121.0210 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0680 121.4970 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2530 122.8090 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3070 123.7300 9.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 123.2260 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1710 122.0970 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 121.8120 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.1590 13.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.3440 14.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6750 119.8940 15.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 119.7100 16.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.7720 14.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 121.5560 7.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3830 121.5360 6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2060 122.4370 6.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4580 123.9220 6.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 122.0910 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 25 26 1 0 26 27 1 0 26 28 1 0 8 3 1 0 18 9 2 0 26 24 1 0 23 6 1 0 17 12 1 0 M END > (1254) 52_2H42_II2608021409194979128517a > (1254) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1(C)C > (1254) -13.7 > (1254) 377.45 > (1254) 3.46 > (1254) 94.5 > (1254) 0.729 > (1254) 0 > (1254) 13 > (1254) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497912936a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.0480 121.5980 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7410 121.7030 6.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3450 123.1380 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 123.1450 6.9970 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0530 122.5410 8.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 121.5070 7.5540 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3710 120.1190 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.0960 9.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.8540 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 119.8250 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.0260 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2550 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1520 120.2910 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.5460 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.4640 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.7590 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 121.0840 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 121.5890 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 122.8950 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0150 123.8360 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 123.2780 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.1340 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.8240 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.5070 13.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.1510 14.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 120.1320 14.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 120.1590 15.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 120.0190 13.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 121.6120 6.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6770 122.1640 5.8640 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6710 121.1520 6.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 30 29 1 1 30 31 1 0 31 2 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 6 1 M END > (1255) 52_2H42_II260802140919497912936a > (1255) CC1CC2C[NH+](Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CC2O1 > (1255) -13.7 > (1255) 421.48 > (1255) 0.5 > (1255) 108.2 > (1255) 0.569 > (1255) 1 > (1255) 12 > (1255) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129818a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1750 124.2710 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 123.2920 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 123.5720 10.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 122.4180 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 122.0150 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6160 120.7300 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.3710 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8810 120.3390 9.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.4950 8.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 121.6970 7.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 122.7580 8.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 121.5550 6.3690 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2930 121.2870 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1420 120.0460 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5310 119.4560 7.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1960 119.0780 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.3460 5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 120.1540 9.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8370 119.9530 11.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 119.9610 12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.1780 12.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.1820 13.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.2820 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8230 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.5990 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.7400 13.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 119.7560 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 120.1390 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.4580 10.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 122.0370 10.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 1 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 15 9 1 0 26 20 1 0 17 12 1 0 M END > (1256) 52_2H42_II2608021409194979129818a > (1256) Nc1nc2cc(-c3c(N4C(=O)C5CCC4CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1256) -13.7 > (1256) 404.43 > (1256) 2.21 > (1256) 114.9 > (1256) 0.677 > (1256) 0 > (1256) 14 > (1256) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913039a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3750 122.5900 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7660 123.1970 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 122.6630 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 121.6050 6.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 120.2820 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 119.8010 5.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4690 119.4690 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 120.5060 8.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3380 120.3560 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.1440 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1800 119.9880 11.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.0220 12.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.2120 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.3780 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9850 120.5810 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 119.4540 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 119.6910 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 121.0030 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0240 121.4490 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1830 122.7660 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 123.6620 10.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 123.2140 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 122.1010 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 121.8520 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.2950 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 119.8290 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.8380 15.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.7470 16.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.8860 13.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 121.8320 7.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 122.9220 8.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1257) 52_2H42_II260802140919497913039a > (1257) C=CCN1C(=O)CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (1257) -13.7 > (1257) 418.41 > (1257) 1.34 > (1257) 131.9 > (1257) 0.483 > (1257) 0 > (1257) 13 > (1257) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131352a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8930 123.7810 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.8510 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1150 123.2450 10.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 122.1100 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1540 121.8140 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 120.5470 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 120.3010 10.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 120.1480 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.2480 8.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 121.4050 7.4420 N 0 0 1 0 0 0 0 0 0 0 0 0 30.6460 122.7450 8.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 123.5440 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 122.4850 7.7280 C 0 0 2 0 0 0 0 0 0 0 0 0 34.2870 122.9210 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 122.9440 5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7850 121.6210 5.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 121.3220 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 121.2930 7.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2340 119.8950 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 119.7860 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 119.9400 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.1970 12.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.3020 13.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.5220 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.0170 14.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 119.8600 15.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.8040 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 119.4580 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 119.7360 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 121.0530 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6510 121.5450 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 18 13 1 0 M CHG 1 10 1 M END > (1258) 52_2H42_II2608021409194979131352a > (1258) Nc1nc2cc(-c3c(C[NH+]4CCC5CCCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (1258) -13.7 > (1258) 419.51 > (1258) 1.66 > (1258) 99.0 > (1258) 0.6 > (1258) 1 > (1258) 14 > (1258) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132054c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.7200 120.1910 9.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 120.5560 9.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 119.6040 9.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 120.2840 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 119.8960 10.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2080 120.8200 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.3570 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4670 119.9500 9.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0990 119.9940 8.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3670 119.0140 7.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 121.2980 7.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4190 121.1760 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 122.1150 5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9810 122.0270 5.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9740 121.7340 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 122.1810 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1560 122.0250 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2840 123.5340 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 123.6740 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.4550 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1750 119.3940 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.8070 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 120.2820 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 120.7370 13.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.3280 14.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 120.0580 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.0460 15.9610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 119.7590 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8080 122.2230 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5430 122.5870 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6190 121.6300 10.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3180 121.7950 9.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 12 1 0 19 16 1 0 28 22 1 0 M END > (1259) 52_2H42_II2608021409194979132054c > (1259) Nc1nc2cc(-c3c(C(=O)C(C4CCC4)C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1259) -13.7 > (1259) 431.5 > (1259) 3.71 > (1259) 111.6 > (1259) 0.596 > (1259) 0 > (1259) 13 > (1259) A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132142b RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.2980 120.5390 9.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5580 120.9230 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5290 119.9750 9.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6200 120.6770 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9880 120.3040 10.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 121.2470 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.7970 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1630 120.6870 9.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 121.0120 7.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7790 120.3330 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0930 118.9780 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0220 118.4460 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3660 117.7820 6.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 120.9740 5.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 122.1220 5.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 122.1500 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 123.3020 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4280 123.1260 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 124.1010 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 120.2700 9.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.9620 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 120.0650 11.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8950 120.4790 11.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.6490 12.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.0220 13.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 119.7850 14.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.5570 15.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 119.7760 12.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 122.6560 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2640 123.0060 10.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 122.0290 10.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 122.1750 9.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 9 2 0 19 17 1 0 28 22 1 0 13 11 1 0 M END > (1260) 52_2H42_II2608021409194979132142b > (1260) Nc1nc2cc(-c3c(-c4c(C5CC5)noc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1260) -13.7 > (1260) 428.45 > (1260) 3.72 > (1260) 120.6 > (1260) 0.508 > (1260) 0 > (1260) 13 > (1260) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913260c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.6150 120.3980 9.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 120.7800 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8290 119.8280 9.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 120.5290 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 120.1490 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2090 121.0930 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.6390 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4940 120.4140 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1180 120.6390 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 119.6790 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 120.3530 6.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2210 121.8080 5.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4350 122.6100 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7420 124.2450 5.9040 S 0 0 0 0 0 0 0 0 0 0 0 0 35.3410 124.0320 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6060 122.7150 6.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4840 121.9060 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1130 120.5190 6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8190 119.6290 7.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 119.9700 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 119.7630 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.9860 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0430 120.4190 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.6970 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.1620 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9160 14.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.7720 15.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 119.7940 13.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8290 122.5090 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5480 122.8630 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5910 121.8850 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2660 122.0340 9.9340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 11 1 0 28 22 1 0 17 13 2 0 M END > (1261) 52_2H42_II260802140919497913260c > (1261) Nc1nc2cc(-c3c(CCC4Cc5sccc5C4=O)ccc4c3OCC(=O)N4)ccn2n1 > (1261) -13.7 > (1261) 445.5 > (1261) 3.36 > (1261) 111.6 > (1261) 0.498 > (1261) 0 > (1261) 11 > (1261) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132820a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9310 123.6860 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 122.7950 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1920 123.2430 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 122.1330 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 121.8930 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 120.6270 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.4530 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 120.4030 9.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.5410 7.8570 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9550 119.2270 7.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 119.5220 5.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.7110 5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4700 121.0230 6.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8040 122.4800 6.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1840 122.7810 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0560 121.5060 6.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2200 122.3400 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1550 123.2340 7.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 120.2090 9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 120.0960 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.1630 11.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.3380 11.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.4570 12.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.0420 14.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0690 14.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.0310 15.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 120.0780 13.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8160 119.4940 10.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 119.7250 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 121.0350 10.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 121.4790 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 15 1 0 27 21 1 0 M CHG 2 11 1 14 1 M END > (1262) 52_2H42_II2608021409194979132820a > (1262) Nc1nc2cc(-c3c(C4C[NH2+]CC4[NH2+]C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1262) -13.7 > (1262) 421.51 > (1262) -0.55 > (1262) 127.8 > (1262) 0.45 > (1262) 2 > (1262) 13 > (1262) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133487b RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.7350 123.5150 6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1740 122.2550 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3700 121.9960 5.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 121.3170 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 119.9660 6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 119.5780 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.4230 8.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 120.2480 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.9850 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1030 119.7990 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.8800 12.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 120.1350 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.3070 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9150 120.5540 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9530 119.4560 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 119.7340 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 121.0610 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9730 121.5440 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1670 122.8540 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2170 123.7810 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 123.2650 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1130 122.1320 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 121.8390 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.1750 13.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.2870 14.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.8020 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.5960 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 119.6740 13.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1263) 52_2H42_II2608021409194979133487b > (1263) CC(=O)CC=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1263) -13.7 > (1263) 377.4 > (1263) 2.39 > (1263) 111.6 > (1263) 0.661 > (1263) 0 > (1263) 14 > (1263) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135341b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8510 121.4630 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6740 120.8910 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9120 119.4160 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3130 121.6850 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 121.5590 5.3130 N 0 0 1 0 0 0 0 0 0 0 0 0 32.2840 120.1530 5.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 120.0530 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4890 120.8370 7.6690 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4270 120.5850 8.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.3470 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 120.1120 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.9280 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 119.9890 12.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2300 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.4120 11.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 120.6080 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.4810 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.7170 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 121.0270 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.4830 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 122.8000 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 123.7030 10.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 123.2320 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 122.1130 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.8640 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.2460 13.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.3660 14.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8820 15.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.6480 16.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7750 13.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6400 122.3330 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 122.6240 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 2 5 1 9 1 M END > (1264) 52_2H42_II2608021409194979135341b > (1264) C=C(C)C[NH+]1CCC([NH2+]c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1264) -13.7 > (1264) 435.53 > (1264) 0.13 > (1264) 115.6 > (1264) 0.336 > (1264) 2 > (1264) 15 > (1264) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979135529a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.6950 124.7430 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 123.7860 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4120 123.9170 6.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0520 122.6820 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 122.3630 7.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6140 120.9770 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.7780 8.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 120.5430 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.3360 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 120.0870 11.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 120.0470 12.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2460 12.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1430 120.4910 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.6780 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 119.5560 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 119.7840 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 121.0810 10.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 121.5130 10.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.8230 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8660 123.7040 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 123.2750 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.1760 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 121.9380 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.1530 13.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2510 14.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 119.7990 14.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.5310 16.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.7760 13.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0680 121.8180 6.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0880 122.5100 6.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3830 121.8830 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 2 0 29 30 1 0 30 31 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1265) 52_2H42_II2608021409194979135529a > (1265) Cc1cc(OCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nn1C > (1265) -13.7 > (1265) 419.45 > (1265) 1.97 > (1265) 121.6 > (1265) 0.507 > (1265) 0 > (1265) 14 > (1265) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979135908b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.4110 122.2390 5.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 121.6380 6.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5900 121.6720 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 121.6680 5.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 121.7040 7.8040 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2620 123.0370 7.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4860 123.1030 6.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4120 121.9260 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.5830 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3890 120.4260 8.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6980 119.1450 7.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 120.1980 9.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.6420 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2940 119.4540 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.7890 12.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1570 120.2960 11.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.4910 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 120.9440 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9130 122.3090 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6140 122.6330 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 121.6650 10.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3510 121.7810 10.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0010 120.5580 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7620 120.1600 9.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 119.6400 9.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 120.3460 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4340 120.0000 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.6740 12.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.1530 14.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.8360 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.7160 15.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 119.6210 13.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1266) 52_2H42_II2608021409194979135908b > (1266) COC(=O)C1CCCCC1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1266) -13.7 > (1266) 435.48 > (1266) 2.93 > (1266) 120.8 > (1266) 0.607 > (1266) 0 > (1266) 12 > (1266) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979136218a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.1200 121.5780 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 121.4840 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2720 122.8900 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.4150 8.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0930 120.3100 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.9160 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9610 119.7880 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.0120 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.3540 12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.5020 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8020 120.7620 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.6750 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 119.9610 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 121.2850 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 121.7730 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 123.0790 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1230 124.0050 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.4800 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 122.3460 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 122.0490 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.6000 13.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.1430 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.0060 14.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9360 15.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.8970 13.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 121.2180 6.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.8120 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 120.0530 5.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 121.3070 5.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (1267) 52_2H42_II2608021409194979136218a > (1267) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCC1 > (1267) -13.7 > (1267) 393.47 > (1267) 0.92 > (1267) 99.0 > (1267) 0.612 > (1267) 1 > (1267) 14 > (1267) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913694b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.1780 124.3850 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1720 123.6380 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 123.3350 6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 121.9930 7.0090 N 0 0 2 0 0 0 0 0 0 0 0 0 32.3170 120.9820 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.6320 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 119.6900 7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.8370 8.2090 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0050 120.5950 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.3530 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9290 120.1500 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.1620 12.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.3680 12.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.5790 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.7490 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.6050 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.8150 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 121.1150 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.5360 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 122.8550 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 123.7310 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.3220 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.2230 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2060 122.0010 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.4280 13.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 119.8670 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.8850 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7660 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.9810 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9210 122.1550 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1268) 52_2H42_II260802140919497913694b > (1268) CCC[NH+]1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1268) -13.7 > (1268) 407.5 > (1268) 1.48 > (1268) 99.0 > (1268) 0.609 > (1268) 1 > (1268) 13 > (1268) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979137646a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0140 124.1200 10.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 123.1800 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 123.5280 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 122.3960 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 122.0570 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.7620 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.4700 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.3060 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.3530 8.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0450 119.5030 8.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3520 118.1430 8.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 121.7150 7.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 122.2560 6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7520 121.1240 6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8500 121.6620 5.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8450 122.5340 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1420 123.6620 6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 123.1270 7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.0350 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.9400 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0970 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.3550 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.5580 13.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.1880 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.1040 14.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.0600 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 120.0180 13.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5600 119.7260 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 120.0580 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 121.3810 10.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 121.9050 10.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M CHG 1 12 1 M END > (1269) 52_2H42_II2608021409194979137646a > (1269) Nc1nc2cc(-c3c(C(CO)[NH2+]C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1269) -13.7 > (1269) 423.5 > (1269) 1.24 > (1269) 131.4 > (1269) 0.488 > (1269) 1 > (1269) 15 > (1269) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138183a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.1380 123.9460 6.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 122.5690 7.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1160 121.4530 6.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.6220 5.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1970 120.1140 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 118.9300 6.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8610 121.1430 7.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3320 120.7500 9.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 120.5070 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1610 120.1620 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 120.0640 11.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 120.3030 11.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.6440 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9710 120.8610 10.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 119.7910 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 120.0360 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 121.3000 9.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 121.7440 9.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1100 123.0120 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1120 123.8880 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.4220 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 122.3420 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 122.0830 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9800 120.1660 12.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.1290 14.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.6490 14.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.3000 15.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.6980 13.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3520 122.5420 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1270) 52_2H42_II2608021409194979138183a > (1270) CC1CCC(=O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1270) -13.7 > (1270) 391.43 > (1270) 2.78 > (1270) 111.6 > (1270) 0.695 > (1270) 0 > (1270) 13 > (1270) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138896a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 30.9710 123.1610 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 121.6910 7.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.6950 8.2190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2620 119.4610 7.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 119.1500 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 119.9500 6.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9380 117.7390 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 116.7790 7.2030 F 0 0 0 0 0 0 0 0 0 0 0 0 28.0270 117.6650 5.2900 F 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 117.3620 5.7580 F 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.4280 9.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.2000 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 119.9520 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9370 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.1650 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.4100 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 120.6210 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7590 119.4980 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.7400 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 121.0530 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7120 121.5050 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.8210 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8980 123.7210 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 123.2660 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.1480 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.8940 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.1080 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.1620 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 119.7030 14.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.4380 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.6670 13.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1271) 52_2H42_II2608021409194979138896a > (1271) CCC(NC(=O)C(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1271) -13.7 > (1271) 434.38 > (1271) 2.44 > (1271) 123.6 > (1271) 0.58 > (1271) 0 > (1271) 14 > (1271) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979138896b RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 31.5010 123.1790 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4860 121.6640 7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.8950 8.3150 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0090 119.6850 7.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8860 119.6960 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 120.7400 6.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4460 118.2990 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 118.3450 5.1790 F 0 0 0 0 0 0 0 0 0 0 0 0 29.4990 117.4640 6.1260 F 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 117.6780 7.2530 F 0 0 0 0 0 0 0 0 0 0 0 0 31.0180 120.6100 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.4140 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 120.1500 11.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.0890 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.2840 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.5440 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6910 120.7200 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5740 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 119.7850 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 121.0860 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 121.5070 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 122.8260 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8170 123.7020 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 123.3020 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.2020 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.9810 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.1800 13.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.2200 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.7950 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.5170 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.8040 13.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1272) 52_2H42_II2608021409194979138896b > (1272) CCC(NC(=O)C(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1272) -13.7 > (1272) 434.38 > (1272) 2.44 > (1272) 123.6 > (1272) 0.58 > (1272) 0 > (1272) 14 > (1272) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979138955b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 35.4470 121.7040 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0380 121.2940 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8450 119.8090 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 122.2150 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6190 121.9820 6.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 122.0710 8.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4630 122.8550 7.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.7530 8.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1030 119.5280 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.5070 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.2370 10.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 120.0350 11.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.0900 12.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.3540 12.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.5680 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4880 120.8530 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4960 119.8510 11.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 120.1560 11.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7900 121.4170 11.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5380 121.9150 11.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 123.1500 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8290 124.0570 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 123.4840 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 122.3920 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0880 122.0680 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.4720 13.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 119.9280 14.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 119.8680 14.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7350 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.9060 13.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1273) 52_2H42_II2608021409194979138955b > (1273) CC(C)=CCC(O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1273) -13.7 > (1273) 407.47 > (1273) 3.13 > (1273) 114.8 > (1273) 0.56 > (1273) 0 > (1273) 13 > (1273) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497914638a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.3230 123.9600 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3930 122.7610 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 121.3030 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.7140 8.5260 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0110 120.4440 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.1400 10.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 119.8860 11.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 119.9370 12.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2370 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.4840 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.7800 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 119.7600 11.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 120.1000 11.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.4160 10.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 121.9650 10.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0930 123.2410 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 124.2080 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 123.5620 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.4080 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 122.0470 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.2650 13.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 120.1950 14.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 119.7280 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 119.4630 15.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.6630 13.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5850 119.5610 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 118.6620 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9850 117.9870 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9840 119.1290 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2450 120.0310 7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1274) 52_2H42_II260802140919497914638a > (1274) C#CC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (1274) -13.7 > (1274) 403.47 > (1274) 1.4 > (1274) 99.0 > (1274) 0.572 > (1274) 1 > (1274) 16 > (1274) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914740a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.5370 119.4070 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 119.3630 7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.7230 8.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2990 121.5140 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 122.8390 7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 123.5890 6.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 122.9650 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 121.6490 5.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.8970 6.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 120.5140 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.2810 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 120.0820 11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0410 120.0940 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.3100 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.5290 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 120.7470 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.6300 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3590 119.8810 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9100 121.1980 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6420 121.6550 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 122.9690 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8510 123.8750 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 123.4050 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 122.2870 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 122.0240 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.3670 13.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 119.8690 14.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.8370 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.6980 15.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.9080 13.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1275) 52_2H42_II260802140919497914740a > (1275) CCC(c1cnccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1275) -13.7 > (1275) 401.43 > (1275) 2.64 > (1275) 120.3 > (1275) 0.539 > (1275) 0 > (1275) 13 > (1275) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915071a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.4570 122.0580 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2820 122.6530 7.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7290 123.3600 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2830 122.4120 4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5450 121.0780 4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 121.1490 5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 121.5530 6.8480 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7820 121.8040 7.5720 S 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 122.8750 8.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 122.0340 6.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.3160 8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.2470 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 120.0330 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 119.9730 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 120.1200 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.3250 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.3950 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.5880 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6750 119.4490 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 119.6640 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 120.9640 10.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 121.3810 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 122.6950 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8260 123.5650 9.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 123.1630 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 122.0720 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1180 121.8510 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.5160 13.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.2100 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1650 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 120.1530 15.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 120.0800 13.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 7 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 7 1 M END > (1276) 52_2H42_II260802140919497915071a > (1276) CC1CCCC[NH+]1S(=O)(=O)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1276) -13.7 > (1276) 457.54 > (1276) 0.6 > (1276) 133.1 > (1276) 0.522 > (1276) 1 > (1276) 13 > (1276) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915378a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.9120 120.2880 8.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6310 120.7460 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2470 122.1600 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9340 119.9140 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 120.1720 5.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4590 119.9340 6.7540 N 0 0 2 0 0 0 0 0 0 0 0 0 30.2470 119.3610 6.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 119.5800 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2730 119.5910 8.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0180 120.7670 8.6460 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6640 120.5240 10.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.2430 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 120.0350 11.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.0960 12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.3680 12.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.5890 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4550 120.8750 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4530 119.8420 11.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 120.1470 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7560 121.4360 11.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5150 121.9250 10.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 123.1740 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8280 124.0750 10.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 123.5390 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 122.4450 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0640 122.1360 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7740 120.4890 13.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 119.9610 14.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 119.8810 14.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7460 15.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.9070 13.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0770 121.1570 7.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1277) 52_2H42_II260802140919497915378a > (1277) CC(C)=CC[NH+]1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1277) -13.7 > (1277) 435.51 > (1277) 1.23 > (1277) 108.2 > (1277) 0.532 > (1277) 1 > (1277) 14 > (1277) A:HOH86;A:H613;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497916223a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.1620 118.5850 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 119.5460 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 120.2140 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.6470 8.2410 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6560 121.1220 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 122.6190 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 123.2810 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 123.3890 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.4490 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 120.2370 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 120.0220 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.0230 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2370 12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.4520 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.6640 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7210 119.5510 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.8050 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.1200 10.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.5780 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 122.8930 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8970 123.7960 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 123.3190 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 122.2020 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 121.9390 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.1930 13.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.2650 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.8280 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.5830 15.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.7810 13.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1278) 52_2H42_II260802140919497916223a > (1278) CC(C)[NH+](CC1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1278) -13.7 > (1278) 393.47 > (1278) 1.64 > (1278) 99.0 > (1278) 0.612 > (1278) 1 > (1278) 14 > (1278) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916251a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.9800 123.9810 8.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6280 123.2330 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 123.7410 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0850 121.9170 6.6210 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0590 121.1000 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 119.7810 5.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 119.5970 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0320 118.5270 7.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.8720 7.5950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0290 120.6410 8.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.4100 9.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 120.1690 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.1400 11.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.3590 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.6120 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.8700 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 119.8110 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 120.0920 9.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 121.3840 9.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 121.8620 9.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 123.1310 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 124.0390 10.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 123.5270 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 122.4200 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 122.1250 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.4030 12.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 119.7910 13.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.7900 13.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.6240 15.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.9170 12.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1279) 52_2H42_II260802140919497916251a > (1279) C=C(C)C1CCC(=O)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1279) -13.7 > (1279) 403.44 > (1279) 2.95 > (1279) 111.6 > (1279) 0.651 > (1279) 0 > (1279) 13 > (1279) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917660a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.1710 118.8180 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3920 119.7000 6.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 119.4150 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.6640 8.5050 N 0 0 1 0 0 0 0 0 0 0 0 0 31.3250 120.3930 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 120.1370 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 119.9080 11.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 119.9320 12.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.1850 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.4200 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9630 120.6840 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9670 119.6070 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6680 119.9120 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 121.2450 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0370 121.7580 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2690 123.0650 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3410 124.0130 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 123.4400 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1990 122.2900 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5770 121.9690 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 120.2740 13.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 119.7580 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.6820 14.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.5320 16.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.7310 13.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 121.6620 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 121.1930 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3350 122.1590 5.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3330 123.4190 6.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 123.9190 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 123.1050 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1280) 52_2H42_II260802140919497917660a > (1280) CCC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCOCC1 > (1280) -13.7 > (1280) 423.5 > (1280) 1.41 > (1280) 108.2 > (1280) 0.573 > (1280) 1 > (1280) 13 > (1280) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917906c RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.5820 124.3670 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2410 123.5320 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7650 123.6040 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2760 122.3650 8.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 121.4000 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 121.3870 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.1920 8.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3570 118.9710 7.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.1600 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.8480 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.8010 11.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.0520 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.3590 12.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.4270 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4500 120.7580 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4100 119.7500 11.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 120.1080 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7770 121.4280 10.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 121.9810 10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 123.2410 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9380 124.2030 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 123.5620 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 122.4150 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1080 122.0410 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7720 120.6530 13.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.3140 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.1880 14.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1800 15.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 120.0160 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1281) 52_2H42_II260802140919497917906c > (1281) CCCC=C(C)C(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1281) -13.7 > (1281) 393.45 > (1281) 3.09 > (1281) 114.8 > (1281) 0.574 > (1281) 0 > (1281) 14 > (1281) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917938a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.7030 120.5660 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2840 119.5180 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 118.8810 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 119.6920 8.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.4180 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.3380 9.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 120.0870 9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 120.0020 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1500 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.3950 12.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1090 120.5040 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.7630 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 119.7170 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 120.0100 11.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.3050 10.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6810 121.7950 10.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 123.0610 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9190 123.9750 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 123.4440 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 122.3330 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 122.0270 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.6010 13.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.1540 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.1230 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 120.0810 15.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 120.0740 13.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 119.6720 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.5160 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6210 121.7750 5.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 122.2080 6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 121.9210 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1282) 52_2H42_II260802140919497917938a > (1282) CCCOC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCC1 > (1282) -13.7 > (1282) 421.5 > (1282) 3.9 > (1282) 103.8 > (1282) 0.648 > (1282) 0 > (1282) 15 > (1282) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920144c RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 33.3700 121.8610 5.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 121.1490 6.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 121.7970 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 122.9710 7.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.9140 8.2800 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5070 119.5890 7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0170 119.3040 7.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 118.1470 6.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 120.5640 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2190 120.6180 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 120.1650 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9960 119.8840 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 120.0370 12.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.4710 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.7630 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9520 121.2170 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 122.6300 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2910 122.9860 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 122.0100 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 122.1650 10.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6090 120.9130 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3600 120.5340 9.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5720 119.9600 9.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6540 120.6550 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0110 120.2750 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 120.6850 13.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.0640 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.8220 14.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.6190 15.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7740 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1283) 52_2H42_II260802140919497920144c > (1283) CNC(=O)C(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1283) -13.7 > (1283) 408.46 > (1283) 2.19 > (1283) 123.6 > (1283) 0.595 > (1283) 0 > (1283) 10 > (1283) A:H613;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920202a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.9420 120.5750 6.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 121.5980 5.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6020 123.0110 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3890 121.3500 4.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6230 121.4010 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2180 121.7630 7.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 120.6140 8.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5860 119.3650 7.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 120.4040 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.2280 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 120.0240 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.0080 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.2000 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4050 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7400 120.6280 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.5190 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.7840 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 121.1060 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.5760 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 122.8910 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0050 123.8040 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 123.3100 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.1840 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 121.9080 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.1490 13.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2550 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.8250 14.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.5860 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.7780 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (1284) 52_2H42_II260802140919497920202a > (1284) CC(C)(C)CCC([NH3+])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1284) -13.7 > (1284) 395.49 > (1284) 2.42 > (1284) 122.2 > (1284) 0.626 > (1284) 1 > (1284) 12 > (1284) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920358a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1850 123.9850 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0920 123.0350 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 123.3840 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 122.2430 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.8970 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.5990 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.3000 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 120.1700 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.2840 8.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6360 119.7170 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 120.6150 6.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 121.3840 5.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7590 121.6400 6.2860 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7740 120.5220 6.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 119.9790 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 119.4310 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 121.7290 7.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2340 122.6570 7.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.9470 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 119.8130 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 119.9180 12.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.1660 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.2470 13.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.3830 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.9150 14.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.7420 15.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.7550 13.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 119.5630 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 119.8970 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 121.2240 10.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 121.7530 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 9 1 0 27 21 1 0 17 9 1 0 M CHG 1 14 1 M END > (1285) 52_2H42_II260802140919497920358a > (1285) Nc1nc2cc(-c3c(C45CCCC([NH2+]CC4)C5O)ccc4c3OCC(=O)N4)ccn2n1 > (1285) -13.7 > (1285) 421.48 > (1285) 0.43 > (1285) 131.4 > (1285) 0.475 > (1285) 1 > (1285) 15 > (1285) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497920556a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5050 118.2890 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9970 119.2480 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.8280 7.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0350 120.3780 7.9930 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0870 120.6250 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 121.8850 6.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 123.1330 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 123.9990 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4730 123.1770 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1520 121.8870 6.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2490 9.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0900 119.9820 9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.8750 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0290 11.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.2990 11.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 120.4190 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 120.7420 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 119.7020 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 120.0480 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8630 121.3870 10.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6270 121.9340 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8940 123.2280 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9860 124.2000 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 123.5660 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 122.4050 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 122.0410 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.5130 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.0840 14.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.0130 14.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.9620 15.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 119.9390 13.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1286) 52_2H42_II260802140919497920556a > (1286) CC(C)C(Cn1cccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1286) -13.7 > (1286) 417.47 > (1286) 2.95 > (1286) 112.4 > (1286) 0.516 > (1286) 0 > (1286) 15 > (1286) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920825c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.8560 118.8290 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1460 118.7500 6.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4010 118.5890 7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1730 119.8870 7.2350 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7170 120.2610 5.8270 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9870 121.7020 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 122.7150 6.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 122.3700 7.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.9660 8.2820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1960 120.6850 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 120.4370 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0870 120.1620 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 120.1120 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 120.3410 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.6320 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.8700 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9060 119.7600 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5940 120.0230 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 121.3430 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 121.8120 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0840 123.1270 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1220 124.0420 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 123.5490 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 122.4240 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4330 122.1460 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.3540 13.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 119.7200 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.7040 14.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.5070 15.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.8550 13.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3130 119.9650 5.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1287) 52_2H42_II260802140919497920825c > (1287) CC1CC2C(CCCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1287) -13.7 > (1287) 419.49 > (1287) 3.37 > (1287) 103.8 > (1287) 0.66 > (1287) 0 > (1287) 14 > (1287) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921505b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.7790 121.6760 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 121.0010 6.2950 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0690 119.5440 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 119.4100 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5810 119.8480 6.8460 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6850 120.2060 7.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.6900 9.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.4560 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 120.1960 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 119.9680 11.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.0080 12.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.2700 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.4860 11.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5340 120.7670 11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5240 119.7660 11.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 120.0720 11.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8440 121.3330 11.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5980 121.8330 10.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8450 123.0510 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 123.9540 10.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 123.4010 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7740 122.3120 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 121.9910 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 120.2820 13.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.3360 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 119.8530 15.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.6110 16.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 119.7620 14.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3120 120.9960 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1080 121.8380 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1288) 52_2H42_II260802140919497921505b > (1288) CC1CCC(COc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1288) -13.7 > (1288) 407.47 > (1288) 3.51 > (1288) 103.8 > (1288) 0.686 > (1288) 0 > (1288) 13 > (1288) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921639a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2450 124.0650 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1410 123.0970 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 123.4400 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0460 122.2800 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 121.9240 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.6190 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.2960 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 120.2660 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.4240 8.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 119.5550 7.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 119.9030 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 121.0290 6.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 121.3850 7.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6350 122.6930 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 122.8850 6.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1570 124.2460 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6540 124.4630 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0420 123.8910 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2050 122.6310 7.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 120.1280 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0390 119.9560 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1990 119.9590 12.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 120.1380 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.1290 13.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.3570 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 119.8810 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.6710 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.7690 13.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5730 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 119.9170 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 121.2600 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 121.8000 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 15 1 M END > (1289) 52_2H42_II260802140919497921639a > (1289) Nc1nc2cc(-c3c(-n4ncnc4C[NH+]4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1289) -13.7 > (1289) 432.47 > (1289) 0.07 > (1289) 129.7 > (1289) 0.416 > (1289) 1 > (1289) 14 > (1289) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497922485a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 34.1870 124.5770 6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9090 123.2800 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2370 122.7020 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 122.2640 6.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8870 121.2610 5.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 123.0050 5.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 121.5360 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3810 120.9360 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.2330 8.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.1600 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.8900 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 119.8200 11.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0380 120.0350 12.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.3170 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.3760 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.6900 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.6400 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.9730 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 121.3120 10.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.8500 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0580 123.1440 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1550 124.1070 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3630 123.4980 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.3390 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 121.9870 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.4960 13.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.7120 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.2110 15.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.1040 16.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.9430 13.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 4 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1290) 52_2H42_II260802140919497922485a > (1290) CC(C)C(C)(O)C#CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1290) -13.7 > (1290) 405.46 > (1290) 2.26 > (1290) 114.8 > (1290) 0.576 > (1290) 0 > (1290) 15 > (1290) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497922628a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.8220 119.4670 4.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7850 119.8350 5.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.9110 4.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 120.2160 5.8000 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2700 121.6650 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 121.6280 7.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.2140 8.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0570 120.1310 9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.8380 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.7480 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9420 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.2140 11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.2950 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.5400 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.4490 10.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 119.7340 10.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.0570 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.5440 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9830 122.8470 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0260 123.7700 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 123.2490 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.1200 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3240 121.8250 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.3480 12.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.5670 14.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 120.0670 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.9330 15.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 119.8280 13.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4380 119.4550 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 3 1 M END > (1291) 52_2H42_II260802140919497922628a > (1291) CC[NH2+]C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1291) -13.7 > (1291) 393.47 > (1291) 1.53 > (1291) 111.2 > (1291) 0.622 > (1291) 1 > (1291) 12 > (1291) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497923153a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8660 121.9980 4.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9230 123.0620 5.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8270 122.8760 5.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4530 121.5420 5.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 121.2090 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6020 122.2110 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 121.8560 8.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.3810 8.7030 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9860 119.7550 8.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9520 120.2730 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.9450 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 119.8270 11.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 120.0150 12.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.3230 12.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.4600 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 120.7730 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.7510 11.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 120.0850 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 121.3950 10.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 121.9200 10.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0600 123.1900 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1590 124.1350 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.5260 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 122.3940 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 122.0440 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.5510 13.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.1450 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.0090 15.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.9380 16.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.9070 13.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 123.5480 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 123.8780 6.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1292) 52_2H42_II260802140919497923153a > (1292) COc1ccc(CC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (1292) -13.7 > (1292) 429.48 > (1292) 3.66 > (1292) 103.8 > (1292) 0.502 > (1292) 0 > (1292) 14 > (1292) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923592b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 31.1860 123.7400 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 122.9110 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5480 123.3880 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 121.4630 7.1550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4960 121.3660 5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 119.9110 5.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 119.0610 6.0550 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3130 119.6330 6.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 119.4740 7.4680 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7500 120.7910 8.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2270 120.5460 9.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 120.2830 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 120.0620 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 120.0860 12.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.3310 11.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.5630 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.8230 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9420 119.7470 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 120.0360 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 121.3550 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 121.8490 9.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 123.1430 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 124.0700 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 123.5380 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0840 122.4070 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4660 122.1030 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.4130 12.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 119.8550 14.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.8140 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.6660 15.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.8840 13.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 9 7 1 0 31 14 1 0 25 20 1 0 M END > (1293) 52_2H42_II260802140919497923592b > (1293) C=C(C)C1CCC2OC2C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1293) -13.7 > (1293) 417.47 > (1293) 3.15 > (1293) 107.1 > (1293) 0.501 > (1293) 0 > (1293) 14 > (1293) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923897b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.3750 122.1850 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4670 121.1110 6.4070 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1350 119.8920 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.2840 8.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.2450 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.9700 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8610 119.8650 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.0200 12.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.2610 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.3530 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.5770 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 119.4640 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 119.7230 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.0430 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 121.5050 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 122.8180 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8990 123.7280 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1460 123.2490 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 122.1270 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2190 121.8560 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.3600 13.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.5460 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0880 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.9530 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.8940 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 121.6820 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0920 123.0450 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4230 123.2800 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3710 121.8720 7.1890 S 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 120.9480 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 2 0 25 8 1 0 19 14 1 0 M END > (1294) 52_2H42_II260802140919497923897b > (1294) CC(CNc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccsc1 > (1294) -13.7 > (1294) 420.5 > (1294) 3.59 > (1294) 106.6 > (1294) 0.456 > (1294) 0 > (1294) 12 > (1294) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497925064b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.1950 120.8390 4.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 120.8080 4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0210 122.5000 4.8570 S 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 122.4120 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 123.4470 6.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2970 122.9470 7.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3740 121.6360 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.5780 8.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5790 119.2530 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0850 120.3770 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.1770 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 119.9920 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 120.0180 12.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.2220 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.4030 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.5920 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8380 119.4550 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 119.6760 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 120.9820 10.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.4130 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 122.7320 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9110 123.6180 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.1960 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 122.0900 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 121.8570 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.1980 13.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.3580 14.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.9050 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6930 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 119.8120 13.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 121.2210 6.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1295) 52_2H42_II260802140919497925064b > (1295) CCSc1nnc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (1295) -13.7 > (1295) 437.49 > (1295) 2.96 > (1295) 133.5 > (1295) 0.452 > (1295) 0 > (1295) 13 > (1295) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926229c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3160 124.0550 6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4170 122.7100 6.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6970 122.6760 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 122.4860 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 121.3120 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 121.2620 5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.2860 5.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7170 119.2970 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 119.2380 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.2530 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 120.1600 9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 119.9070 9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1980 119.8080 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.9810 12.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.2490 11.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.3340 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 120.6270 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1170 119.6170 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 119.9300 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 121.2120 9.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 121.7160 9.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2910 122.9680 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3310 123.8860 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5430 123.3100 10.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2220 122.2030 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 121.8740 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.3910 12.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.5790 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 120.0900 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.9590 15.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 119.8640 13.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1296) 52_2H42_II260802140919497926229c > (1296) CC(C)Cc1cnccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1296) -13.7 > (1296) 414.47 > (1296) 3.57 > (1296) 107.4 > (1296) 0.529 > (1296) 0 > (1296) 13 > (1296) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926315b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3310 119.4490 4.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 120.9970 5.2040 S 0 0 0 0 0 0 0 0 0 0 0 0 35.6470 121.6850 5.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0380 121.6310 4.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3300 120.5220 6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.9630 5.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 119.7800 5.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 119.2920 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.4180 8.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.2830 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.1170 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 119.9420 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 119.9530 12.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.1360 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.3010 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.5670 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.4840 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.7840 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 121.1150 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 121.6170 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 122.9250 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0540 123.8640 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.3160 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 122.1730 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 121.8580 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.1160 13.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.3130 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.8600 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6600 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.7600 13.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 121.7340 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3960 122.1320 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1297) 52_2H42_II260802140919497926315b > (1297) CS(=O)(=O)CC1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1297) -13.7 > (1297) 456.53 > (1297) 1.57 > (1297) 131.9 > (1297) 0.605 > (1297) 0 > (1297) 13 > (1297) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497926683a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.0070 119.2730 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.4710 8.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 120.3460 9.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.0660 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0780 119.8780 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 119.9550 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.2130 11.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.4040 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9110 120.6510 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0120 119.6070 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 119.8950 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 121.1760 9.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9930 121.6650 9.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.9310 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1680 123.8460 10.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 123.2990 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.1910 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4300 121.8860 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.2260 12.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.3770 14.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 119.8700 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 119.6500 15.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.7390 13.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 121.9730 7.3820 S 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 121.9890 6.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 123.0260 8.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8640 121.8910 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 121.6650 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4480 122.0960 5.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6790 123.5890 5.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8860 124.1540 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6490 123.1040 7.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (1298) 52_2H42_II260802140919497926683a > (1298) CN(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)S(=O)(=O)C1CCCCC1 > (1298) -13.7 > (1298) 456.53 > (1298) 2.41 > (1298) 131.9 > (1298) 0.616 > (1298) 0 > (1298) 12 > (1298) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497928049a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.2800 123.2690 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7960 123.0300 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4180 121.6040 7.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8010 121.7140 5.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.7390 7.9850 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8870 119.4360 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 119.4620 7.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 118.5050 7.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0310 120.5050 9.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 120.2080 9.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.9930 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.0620 11.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7810 120.3200 11.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2050 120.5280 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7300 120.6830 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8380 119.5160 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.6930 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 120.9820 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 121.3730 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 122.6940 10.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7830 123.5460 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 123.2000 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 122.1190 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.9310 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.3130 12.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.4400 14.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 119.9380 14.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.7100 15.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.8260 13.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 6 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 -1 M END > (1299) 52_2H42_II260802140919497928049a > (1299) CCC(C)C(C(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1299) -13.7 > (1299) 394.41 > (1299) 1.19 > (1299) 134.7 > (1299) 0.663 > (1299) -1 > (1299) 15 > (1299) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929137a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2260 123.8510 9.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1530 122.9050 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.2650 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 122.1210 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3920 121.8000 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 120.5500 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.3070 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 120.1360 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.1970 8.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 121.5940 7.6720 N 0 0 2 0 0 0 0 0 0 0 0 0 30.0940 121.6590 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 121.3410 5.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 122.0290 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0330 122.1320 5.1250 S 0 0 0 0 0 0 0 0 0 0 0 0 34.7510 122.9690 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8690 123.1590 7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5810 122.6080 7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3820 122.6360 8.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 119.8990 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 119.8390 11.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.0050 12.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.2340 12.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.4510 13.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.0930 14.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.0540 14.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 120.0480 15.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7280 119.9640 13.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 119.4930 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 119.7900 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.0970 10.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9790 121.6170 9.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 13 2 0 M CHG 1 10 1 M END > (1300) 52_2H42_II260802140919497929137a > (1300) Nc1nc2cc(-c3c(C[NH+]4CCc5sccc5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1300) -13.7 > (1300) 433.52 > (1300) 1.51 > (1300) 99.0 > (1300) 0.455 > (1300) 1 > (1300) 12 > (1300) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497929829a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9660 123.8070 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.8870 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 123.3070 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8820 122.1780 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2700 121.8950 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6120 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.3750 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.3490 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.5780 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5020 120.0450 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4490 120.8240 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 121.8340 5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8160 121.5730 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6470 122.6700 5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9170 124.0230 5.9710 S 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 123.1430 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.1240 9.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.9210 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.9540 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.1830 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.1820 13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.2720 14.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.8170 14.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 119.5960 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 119.7320 13.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5090 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.7790 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.1020 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 121.5760 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 2 0 25 19 1 0 M END > (1301) 52_2H42_II260802140919497929829a > (1301) Nc1nc2cc(-c3c(CCCc4ccsc4)ccc4c3OCC(=O)N4)ccn2n1 > (1301) -13.7 > (1301) 405.48 > (1301) 3.55 > (1301) 94.5 > (1301) 0.53 > (1301) 0 > (1301) 13 > (1301) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497931125a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8360 123.6480 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 122.7430 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 123.1820 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 122.0630 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.8020 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.5270 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.3000 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 120.1130 9.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.1980 7.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 121.5540 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2990 121.9710 6.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 122.6790 8.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 123.7770 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 123.2300 6.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3230 123.9800 5.6980 F 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 123.3790 7.6540 F 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 121.7580 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5060 121.3650 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 119.8160 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 119.7340 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.9410 11.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.2200 11.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.3580 12.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.5990 14.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0860 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 119.9610 15.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.8330 13.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.4070 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 119.6570 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 120.9730 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6420 121.4280 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 M END > (1302) 52_2H42_II260802140919497931125a > (1302) Nc1nc2cc(-c3c(CC4(O)CCC(F)(F)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1302) -13.7 > (1302) 429.43 > (1302) 2.79 > (1302) 114.8 > (1302) 0.59 > (1302) 0 > (1302) 12 > (1302) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497931639a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1640 123.8480 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 122.9250 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 123.3270 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0760 122.2010 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 121.9030 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.6210 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.3590 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 120.1700 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.1970 8.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 121.5860 7.7660 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3520 122.0150 6.3100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0970 121.2840 5.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 121.5390 5.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 122.1670 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7180 122.3760 7.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 122.5690 7.2860 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5740 120.0110 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 119.9930 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 120.1430 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.3330 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.5710 13.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.1490 14.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 120.1990 14.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 120.2250 15.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 120.1410 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 119.5360 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 119.8220 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 121.1420 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 121.6280 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 6 12 13 1 0 13 14 1 0 14 15 2 0 16 14 1 6 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 10 1 0 25 19 1 0 16 11 1 0 M END > (1303) 52_2H42_II260802140919497931639a > (1303) Nc1nc2cc(-c3c(CC4C5CCC(=O)C54)ccc4c3OCC(=O)N4)ccn2n1 > (1303) -13.7 > (1303) 389.42 > (1303) 2.08 > (1303) 111.6 > (1303) 0.709 > (1303) 0 > (1303) 13 > (1303) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932778a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1120 123.9490 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0450 123.0200 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 123.4060 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9810 122.2770 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.9680 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.6760 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.4070 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.2680 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.3710 8.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6990 119.6350 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4000 119.8010 5.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.6570 5.6320 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3050 122.0230 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 121.8720 7.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0290 119.9600 6.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2620 119.7880 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.0010 9.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 119.8830 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 120.0170 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.2720 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.4570 13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.0590 14.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.9790 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.9170 15.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.9190 13.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.6000 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.9010 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 121.2270 10.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 121.7230 10.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 16 9 1 0 M CHG 1 15 1 M END > (1304) 52_2H42_II260802140919497932778a > (1304) Nc1nc2cc(-c3c(C45CCC(CC4)[NH2+]C5)ccc4c3OCC(=O)N4)ccn2n1 > (1304) -13.7 > (1304) 391.46 > (1304) 1.07 > (1304) 111.1 > (1304) 0.605 > (1304) 1 > (1304) 16 > (1304) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932969b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.5610 119.3710 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.6350 8.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1810 121.8680 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 123.0080 8.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 121.6310 6.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 122.7110 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2940 122.3130 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2180 123.4490 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6670 123.6750 6.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0880 122.4110 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.4030 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 120.1760 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 119.9820 11.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 120.0090 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.2370 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.4420 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 120.7090 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7940 119.6250 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 119.9210 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 121.2510 10.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.7530 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0580 123.0610 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 123.9990 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 123.4520 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 122.3090 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 121.9980 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.3300 13.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 119.8210 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.7820 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.6550 15.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 119.8330 13.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1305) 52_2H42_II260802140919497932969b > (1305) CC(C(=O)NCC1COC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1305) -13.7 > (1305) 422.45 > (1305) 1.18 > (1305) 132.9 > (1305) 0.562 > (1305) 0 > (1305) 13 > (1305) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497933328a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9790 123.7150 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 122.7980 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2170 123.2090 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8770 122.0770 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2590 121.7940 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.5150 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.2830 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 120.1720 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.2710 8.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3130 121.6710 7.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3070 119.4560 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 120.2140 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4480 120.1580 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3450 119.3950 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6350 119.8420 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4460 120.8490 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 121.0270 5.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.9390 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 119.8220 11.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 119.9380 12.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.1680 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 120.2430 13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.3910 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 119.9500 14.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 119.7920 16.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.7940 13.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.4140 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.6860 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 121.0070 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.4870 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 1 0 26 20 1 0 M CHG 1 10 1 M END > (1306) 52_2H42_II260802140919497933328a > (1306) Nc1nc2cc(-c3c(C([NH3+])CCc4ccco4)ccc4c3OCC(=O)N4)ccn2n1 > (1306) -13.7 > (1306) 405.44 > (1306) 1.82 > (1306) 135.3 > (1306) 0.463 > (1306) 1 > (1306) 11 > (1306) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934436a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.2680 121.3040 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5370 120.7270 6.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 121.5450 6.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0140 122.4160 5.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 121.2700 6.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2170 119.8110 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 119.4120 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.1400 8.5600 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9290 120.1280 9.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.9480 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 119.9550 11.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 120.1340 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3110 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.3100 11.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6430 120.5110 10.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.4050 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 119.6540 11.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 120.9540 10.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6540 121.4120 10.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 122.7160 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8650 123.6190 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 123.1370 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 122.0240 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.7610 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.5470 13.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.2240 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.2640 14.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 120.3240 16.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 120.1630 13.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 121.5120 7.9500 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1690 122.5400 8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 6 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 30 1 M END > (1307) 52_2H42_II260802140919497934436a > (1307) COC(=O)C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)[NH+]1C > (1307) -13.7 > (1307) 423.45 > (1307) 0.2 > (1307) 125.3 > (1307) 0.514 > (1307) 1 > (1307) 17 > (1307) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935738b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8310 124.0440 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 123.1270 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 123.5430 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 122.4160 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 122.1330 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.8530 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.6130 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.6590 9.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.9410 8.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4410 119.7940 7.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1350 120.2690 7.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 119.5830 7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 120.4430 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6800 121.6260 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 121.5280 6.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 119.0850 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4630 119.3470 6.3320 F 0 0 0 0 0 0 0 0 0 0 0 0 30.0160 117.7390 6.5350 F 0 0 0 0 0 0 0 0 0 0 0 0 29.5860 119.3920 5.2070 F 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 120.4380 9.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 120.1680 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.1100 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.3260 11.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.3230 13.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 119.7860 14.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.7300 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.5310 15.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.8570 13.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 119.7530 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 120.0220 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.3430 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5970 121.8160 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 M END > (1308) 52_2H42_II260802140919497935738b > (1308) Nc1nc2cc(-c3c(CC(n4cccn4)C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1308) -13.7 > (1308) 443.39 > (1308) 2.85 > (1308) 112.4 > (1308) 0.502 > (1308) 0 > (1308) 13 > (1308) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497936318a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.6920 123.2380 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 122.0890 6.0310 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4280 120.8220 6.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 120.5740 7.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 120.3490 9.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 120.1380 9.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3410 119.9550 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.0000 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 120.2310 11.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 120.4140 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2030 120.6890 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 119.7010 9.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0090 119.9850 9.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 121.2130 9.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2410 121.6570 9.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3600 122.8460 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3570 123.6850 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 123.2100 10.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3350 122.1860 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 121.9050 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.2300 12.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.4150 14.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9090 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.6710 15.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 119.7880 13.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 122.4980 5.4960 N 0 0 1 0 0 0 0 0 0 0 0 0 34.1630 123.9210 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2880 123.9180 6.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5320 123.1620 6.5070 N 0 0 2 0 0 0 0 0 0 0 0 0 37.6490 124.0850 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2580 122.0700 5.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8540 121.4480 5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 26 1 0 25 8 1 0 19 14 1 0 M CHG 2 26 1 29 1 M END > (1309) 52_2H42_II260802140919497936318a > (1309) CC(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CC[NH+](C)CC1 > (1309) -13.7 > (1309) 437.55 > (1309) -0.96 > (1309) 103.4 > (1309) 0.412 > (1309) 2 > (1309) 11 > (1309) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497936860a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8710 123.8430 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 122.9320 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 123.3640 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 122.2420 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2060 121.9720 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 120.6960 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4650 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.3780 9.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.5430 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 121.8380 7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 121.6860 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 122.8690 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 123.9000 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 123.0440 7.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1030 119.8210 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 119.2780 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 120.1290 9.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 119.9840 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.0700 11.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7230 120.3030 11.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.4390 12.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 119.9820 14.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.9410 14.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.8520 15.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.9410 13.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 119.5830 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 119.8380 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 121.1560 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.6180 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 9 1 0 25 19 1 0 14 10 1 0 M END > (1310) 52_2H42_II260802140919497936860a > (1310) Nc1nc2cc(-c3c(C4(C5CCCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1310) -13.7 > (1310) 389.46 > (1310) 3.53 > (1310) 94.5 > (1310) 0.715 > (1310) 0 > (1310) 13 > (1310) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937576a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.0360 123.8540 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9830 122.9200 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 123.3180 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.1800 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 121.8750 10.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.5850 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.3310 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 120.1970 9.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.2880 8.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3870 119.4120 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0530 119.8240 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4390 121.1950 6.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 121.5950 7.3210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2640 122.5390 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 122.6900 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5890 123.8390 7.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 119.9110 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 119.7750 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 119.9220 12.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.1940 11.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.2730 12.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.4960 14.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.9710 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.8010 15.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.7620 13.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.4970 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7870 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 121.1170 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 121.6100 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 16 14 1 0 25 19 1 0 M END > (1311) 52_2H42_II260802140919497937576a > (1311) Nc1nc2cc(-c3c(C4CCOC4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1311) -13.7 > (1311) 391.43 > (1311) 2.59 > (1311) 103.8 > (1311) 0.711 > (1311) 0 > (1311) 13 > (1311) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937822a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.6360 122.9540 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2440 122.8900 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 121.5640 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.4660 8.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 120.3700 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.1590 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 120.0640 11.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.1670 12.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3720 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 120.4790 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.7010 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 119.5900 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.8400 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 121.1500 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 121.6030 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 122.9130 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 123.8150 10.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 123.3460 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 122.2330 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.9700 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.5330 13.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.0620 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 120.0900 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0530 15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.0900 13.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 119.4230 7.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5170 119.8350 6.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 121.1080 6.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6200 121.6880 5.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 28 3 2 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1312) 52_2H42_II260802140919497937822a > (1312) CCc1c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)noc1C > (1312) -13.7 > (1312) 390.4 > (1312) 2.84 > (1312) 120.6 > (1312) 0.552 > (1312) 0 > (1312) 14 > (1312) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497939809b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8980 124.1160 10.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 123.1590 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 123.5200 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7080 122.3610 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 122.0270 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4840 120.7420 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.4850 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.3360 9.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.3590 8.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 121.7140 7.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1760 122.2830 6.6990 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0610 121.2150 6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1660 121.8670 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7310 123.1830 5.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2350 123.2880 5.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8410 124.5300 6.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4220 123.2690 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 123.1580 7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.0860 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 120.0080 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.1610 11.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.3950 11.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.6130 13.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.1600 14.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 120.1690 14.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1750 15.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 120.1100 13.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 119.6750 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 119.9900 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 121.3240 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5800 121.8560 10.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 14 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 M CHG 2 11 1 16 1 M END > (1313) 52_2H42_II260802140919497939809b > (1313) Nc1nc2cc(-c3c(CC[NH+]4CCC(C[NH3+])CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1313) -13.7 > (1313) 423.52 > (1313) -0.61 > (1313) 126.6 > (1313) 0.435 > (1313) 2 > (1313) 14 > (1313) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497940434c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5550 122.0560 5.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8460 123.1490 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6200 122.5080 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7230 124.2290 5.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4880 123.7320 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 122.7180 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 121.7420 8.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1180 121.1530 7.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.0200 8.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.0330 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.7730 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.7880 11.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 120.0530 12.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.3060 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 120.2990 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.5660 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7590 119.4880 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.7860 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 121.1140 10.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 121.6180 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 122.9180 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1230 123.8560 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 123.3070 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 122.1660 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.8530 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.6210 13.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.3030 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9910 120.2620 15.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 120.3180 16.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.0850 13.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 121.7270 6.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 122.7190 6.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 2 0 31 32 1 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1314) 52_2H42_II260802140919497940434c > (1314) CC(C)(C)Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1 > (1314) -13.7 > (1314) 432.48 > (1314) 3.48 > (1314) 120.6 > (1314) 0.506 > (1314) 0 > (1314) 15 > (1314) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942835a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 27.9150 120.1620 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3030 119.5450 7.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6980 119.0900 6.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9030 119.8700 5.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4630 121.2420 5.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 122.3640 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2540 121.9600 7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.4590 8.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9660 120.3110 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.1300 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 119.9720 11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.0020 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 120.2200 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3970 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.7420 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 119.7130 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 120.0550 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.3800 10.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.9370 10.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 123.2210 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 124.1950 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.5420 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 122.3780 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3650 122.0100 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.3360 13.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 119.8650 14.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.8330 14.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.7320 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.8600 13.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6240 119.9590 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 8 2 1 0 14 9 1 0 24 15 2 0 30 4 1 0 29 12 1 0 23 18 1 0 M CHG 1 3 1 M END > (1315) 52_2H42_II260802140919497942835a > (1315) CC1[NH2+]C2CCCC1(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1315) -13.7 > (1315) 405.48 > (1315) 1.46 > (1315) 111.2 > (1315) 0.598 > (1315) 1 > (1315) 15 > (1315) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497943271b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.5800 124.2810 6.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3210 123.3080 6.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4350 122.5270 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 122.8960 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 121.4100 7.1730 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4450 120.8820 5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.1410 5.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 119.6710 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.8860 8.0930 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1080 120.5860 9.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.1840 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 119.9210 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0450 12.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.4320 11.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2490 120.7030 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8310 121.1080 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3890 122.4920 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0910 122.8030 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 121.8120 10.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 121.9270 9.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 120.6770 9.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2890 120.2650 9.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5250 119.7700 9.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5620 120.4850 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9310 120.1460 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.6160 12.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.0410 14.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7750 119.8360 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.6550 15.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.8030 13.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (1316) 52_2H42_II260802140919497943271b > (1316) C=C(C)C[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1316) -13.7 > (1316) 405.48 > (1316) 1.61 > (1316) 99.0 > (1316) 0.573 > (1316) 1 > (1316) 12 > (1316) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943420a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1900 123.9040 9.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 122.9370 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 123.2920 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 122.1280 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1290 121.7890 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.5230 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.2890 11.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 120.1680 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.2800 8.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 119.5120 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 119.4790 6.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1310 118.7060 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9440 119.5970 6.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9680 120.8880 7.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3180 121.6090 7.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0640 121.6570 8.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.9150 6.0580 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5580 120.8970 4.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.9100 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.7880 11.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.9280 12.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.1790 12.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6870 120.2760 13.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2780 120.4710 14.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 119.9810 15.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 119.8220 16.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.7850 14.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.4580 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.7670 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.0950 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 121.6370 9.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 15 17 1 0 17 18 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 9 1 0 27 21 1 0 17 11 1 0 M CHG 1 13 1 M END > (1317) 52_2H42_II260802140919497943420a > (1317) Nc1nc2cc(-c3c(N4CC5C[NH2+]CC(C4)C5O)ccc4c3OCC(=O)N4)ccn2n1 > (1317) -13.7 > (1317) 422.47 > (1317) -0.7 > (1317) 134.6 > (1317) 0.429 > (1317) 1 > (1317) 16 > (1317) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497943687a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.1840 122.6250 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8910 121.4270 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7040 121.8770 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.2100 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0080 120.1570 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.9180 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.8520 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.0340 12.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.2960 12.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.3680 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 120.7080 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 119.6820 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 120.0340 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 121.3690 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8690 121.9250 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1590 123.2030 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2700 124.1740 9.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 123.5330 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 122.3710 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4260 121.9980 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.5570 13.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.1480 14.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.0920 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 120.0770 15.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 119.9870 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 121.1180 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 120.1740 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3010 119.9250 4.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4740 120.5450 5.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4920 121.4460 6.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3880 121.7610 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1318) 52_2H42_II260802140919497943687a > (1318) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccncc1 > (1318) -13.7 > (1318) 414.47 > (1318) 3.22 > (1318) 107.4 > (1318) 0.531 > (1318) 0 > (1318) 14 > (1318) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497944768b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.0180 120.7620 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 121.2890 6.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4940 122.1650 6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.0310 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0460 120.0530 9.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.7560 9.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.7480 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 120.0070 11.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.2720 11.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.2990 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 120.5180 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8290 119.4060 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.6460 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 120.9450 10.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 121.3920 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 122.6900 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.5800 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 123.1310 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 122.0270 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.7730 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.5500 12.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2370 14.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 120.1700 14.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 120.1960 15.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.0090 13.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 122.1000 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 122.5500 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3390 123.7620 7.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 123.6180 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 26 1 0 25 8 1 0 19 14 1 0 M END > (1319) 52_2H42_II260802140919497944768b > (1319) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC1 > (1319) -13.7 > (1319) 391.48 > (1319) 3.68 > (1319) 94.5 > (1319) 0.707 > (1319) 0 > (1319) 14 > (1319) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497945557a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.8160 119.8390 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9670 120.3890 7.6370 N 0 0 2 0 0 0 0 0 0 0 0 0 28.5730 121.6220 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 121.7240 7.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9490 122.4590 6.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 121.7360 5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1720 120.2150 5.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 119.7700 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.2670 8.0950 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8820 120.1640 9.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 119.8360 9.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 119.7730 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0150 12.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.3060 12.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.3780 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 120.6170 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6710 119.5230 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.7840 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 121.0860 10.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 121.5290 10.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 122.8170 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.6970 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 123.2380 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7690 122.1510 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 121.8890 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.5710 13.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.2940 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.1440 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.1270 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9710 13.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0920 119.4130 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 2 1 M END > (1320) 52_2H42_II260802140919497945557a > (1320) C[NH+]1CC2CCCCC2(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1320) -13.7 > (1320) 419.51 > (1320) 1.27 > (1320) 99.0 > (1320) 0.581 > (1320) 1 > (1320) 16 > (1320) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945772a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9190 123.7100 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 122.8130 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 123.2580 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.1430 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2620 121.8950 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.6300 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.4540 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0350 120.3520 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.5040 8.2270 N 0 0 2 0 0 0 0 0 0 0 0 0 30.1670 121.8790 7.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4720 121.7280 6.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2560 120.8320 5.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 119.4150 6.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 119.3640 7.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4020 119.6160 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2010 120.9960 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0960 121.5040 6.6920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.1450 9.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 120.0520 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 120.1650 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.3650 12.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.5400 13.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.1560 14.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.1470 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.1210 15.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 120.1050 13.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5030 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 119.7400 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.0490 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 121.4960 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 2 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 16 11 1 0 M CHG 1 9 1 M END > (1321) 52_2H42_II260802140919497945772a > (1321) Nc1nc2cc(-c3c([NH+]4CC5CCC4CC5=O)ccc4c3OCC(=O)N4)ccn2n1 > (1321) -13.7 > (1321) 405.44 > (1321) 0.58 > (1321) 116.0 > (1321) 0.574 > (1321) 1 > (1321) 14 > (1321) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497946154a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9820 123.9700 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 123.0530 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 123.4670 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.3410 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 122.0570 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.7820 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.5400 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.5050 9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 120.7440 8.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 121.3460 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4940 122.8630 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 123.5980 7.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9850 122.7410 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1690 123.4380 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6170 123.8420 5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2110 124.0740 5.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.2540 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 120.0450 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.0690 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3080 12.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.3790 13.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 119.8690 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 119.8130 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.6650 15.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.8730 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.6820 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 119.9520 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 121.2700 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 121.7430 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (1322) 52_2H42_II260802140919497946154a > (1322) Nc1nc2cc(-c3c(CCCC4CCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (1322) -13.7 > (1322) 393.45 > (1322) 2.81 > (1322) 103.8 > (1322) 0.691 > (1322) 0 > (1322) 12 > (1322) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946475a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.7190 120.2130 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2170 120.1630 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5190 121.3280 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 122.6110 6.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 123.5470 6.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2860 122.8450 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4820 121.4440 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.4070 8.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 120.2600 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 119.9900 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0320 119.8210 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 119.9150 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.1640 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.3340 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8240 120.5490 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 119.4320 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5650 119.6810 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 120.9980 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 121.4510 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 122.7650 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0290 123.6710 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 123.2050 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 122.0870 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.8250 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.1830 13.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.3720 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 119.8730 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.6750 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 119.7210 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 3 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1323) 52_2H42_II260802140919497946475a > (1323) CCc1[nH]ncc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1323) -13.7 > (1323) 389.42 > (1323) 2.19 > (1323) 123.2 > (1323) 0.492 > (1323) 0 > (1323) 13 > (1323) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947174a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1920 124.1540 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 123.1810 10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 123.5220 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 122.3570 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 121.9950 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7480 120.6920 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.3610 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.1530 9.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.2240 8.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7170 119.2860 7.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4530 119.7170 6.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.9510 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 121.2810 7.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 122.5330 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 122.7540 6.6040 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7840 122.0510 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8550 122.9090 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2720 124.2980 6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 124.1580 6.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.9060 9.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.8380 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 120.0220 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.2850 11.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.5410 12.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.1600 14.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 120.0870 14.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 120.0700 15.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.9740 13.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.6470 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.9910 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 121.3350 10.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 121.8830 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (1324) 52_2H42_II260802140919497947174a > (1324) Nc1nc2cc(-c3c(-c4nccn4CC4CCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (1324) -13.7 > (1324) 431.46 > (1324) 2.35 > (1324) 121.6 > (1324) 0.509 > (1324) 0 > (1324) 15 > (1324) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947556c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.3060 119.4920 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.6310 7.8770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6680 121.8950 7.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 121.7550 5.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 122.2790 5.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 121.2060 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0680 121.6370 6.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2730 123.1510 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2570 123.8110 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 123.5840 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.4000 9.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.0120 9.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.8030 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.9780 11.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.3740 11.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 120.5970 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 121.0750 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 122.4980 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 122.8910 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.9480 10.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6840 122.1450 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2430 120.9160 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9860 120.5830 9.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 119.9320 9.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 120.5870 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 120.1620 10.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.6230 12.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.0850 14.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.8770 14.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7410 15.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5770 119.7880 13.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (1325) 52_2H42_II260802140919497947556c > (1325) CC([NH2+]CC1CCCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1325) -13.7 > (1325) 421.53 > (1325) 2.51 > (1325) 111.2 > (1325) 0.586 > (1325) 1 > (1325) 12 > (1325) A:MG502;A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947858c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.6070 119.9490 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0280 119.4280 6.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8180 120.3960 5.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3240 120.2800 5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 120.6070 7.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3340 122.0130 7.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 33.7670 122.2020 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3780 123.1660 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 122.8930 6.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.3430 8.3930 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0460 120.2710 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.9930 10.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 119.8840 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 120.0390 12.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.3160 12.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2200 120.4460 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.7470 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.7270 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 120.0610 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.3770 10.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.9070 10.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 123.1850 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1360 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.5220 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.3840 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 122.0320 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.5310 13.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.0640 14.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.9970 14.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.9330 15.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.9410 13.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 119.1500 7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 5 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 2 1 0 9 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1326) 52_2H42_II260802140919497947858c > (1326) CC1CCC(C2(C)CO2)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1326) -13.7 > (1326) 433.51 > (1326) 3.62 > (1326) 107.1 > (1326) 0.611 > (1326) 0 > (1326) 14 > (1326) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948517a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.7520 119.5110 4.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2220 120.6870 5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8380 121.8640 5.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 122.8980 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 122.8110 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 124.0380 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 121.5520 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 121.3590 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2890 121.7110 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 119.9930 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 119.9610 9.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.7010 9.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9630 119.6610 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.8920 12.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 120.1540 12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.1790 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.4470 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.3690 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.6730 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 121.0080 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.5180 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0430 122.8240 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 123.7700 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 123.2090 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 122.0620 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 121.7390 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.3440 13.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.6000 14.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 120.1140 14.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 120.0340 15.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.8320 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.4920 6.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1327) 52_2H42_II260802140919497948517a > (1327) Cc1ncc(C)c(N(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1327) -13.7 > (1327) 430.47 > (1327) 2.35 > (1327) 123.6 > (1327) 0.506 > (1327) 0 > (1327) 15 > (1327) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950183a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.3280 122.3350 5.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9100 122.1740 5.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3980 121.0640 6.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 121.2480 6.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 120.0740 7.0800 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9170 119.6820 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3170 119.4130 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.4560 8.3130 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9060 120.2480 9.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 120.0230 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 119.8420 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 119.9010 12.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.1370 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 120.3030 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.5770 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.4970 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.7980 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 121.1320 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.6360 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.9440 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9860 123.8860 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 123.3320 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.1870 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 121.8700 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7800 120.1750 13.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.2880 14.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8240 119.8230 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.6230 15.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.7030 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5670 122.5080 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 123.4950 5.5790 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 2 0 30 31 1 0 31 2 1 0 8 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1328) 52_2H42_II260802140919497950183a > (1328) Cc1nc(C2CCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cs1 > (1328) -13.7 > (1328) 432.51 > (1328) 3.74 > (1328) 107.4 > (1328) 0.511 > (1328) 0 > (1328) 13 > (1328) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954599a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.4850 120.9130 5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 120.3360 6.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2720 119.5720 7.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.4430 8.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0020 120.3360 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.1280 10.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 120.0440 11.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.1620 12.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 120.3720 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.4670 11.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.7180 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6360 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 119.9180 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 121.2340 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 121.7200 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9790 123.0210 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0370 123.9460 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 123.4180 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 122.2890 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.9910 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.5510 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.1230 14.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.1270 14.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0980 16.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0950 13.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 121.3630 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8590 121.0330 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8270 121.9420 7.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4600 123.2260 7.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 123.5790 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 122.6650 6.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1329) 52_2H42_II260802140919497954599a > (1329) CN(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cnccn1 > (1329) -13.7 > (1329) 416.45 > (1329) 1.78 > (1329) 123.6 > (1329) 0.505 > (1329) 0 > (1329) 18 > (1329) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954874b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1270 118.0870 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6160 119.4180 6.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9020 119.4620 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0430 120.7740 7.8200 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9760 121.7580 7.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 123.1290 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 124.0100 6.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7070 123.5060 5.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8500 122.1280 5.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9730 121.5500 4.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 121.2550 6.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4680 120.5080 9.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 120.1410 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2440 119.8800 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.9690 11.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.3320 11.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.6170 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1550 121.0130 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6000 122.2360 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3100 122.5460 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5160 121.7020 9.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2090 121.8320 9.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 120.7350 8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 120.4000 8.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 119.9170 8.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 120.5280 9.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 120.2030 9.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.4830 12.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 119.8830 13.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.7100 14.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.5140 15.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8120 119.7180 13.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1330) 52_2H42_II260802140919497954874b > (1330) COCC(c1cccc(C)n1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1330) -13.7 > (1330) 430.47 > (1330) 2.79 > (1330) 116.7 > (1330) 0.5 > (1330) 0 > (1330) 12 > (1330) A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955605a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 32.6410 120.1360 6.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 121.4800 6.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0470 122.6070 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 121.7490 6.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9550 121.5670 7.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9470 122.7910 8.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.2740 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 120.1660 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.9360 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 119.8180 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 119.9430 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.1850 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.2990 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 120.5530 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.4640 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 119.7510 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 121.0770 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.5680 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 122.8760 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0610 123.8070 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 123.2760 10.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9540 122.1400 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 121.8380 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.2640 13.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.4790 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.9900 14.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8330 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.7990 13.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1331) 52_2H42_II260802140919497955605a > (1331) CC1(C)CC1(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1331) -13.7 > (1331) 377.45 > (1331) 3.29 > (1331) 94.5 > (1331) 0.73 > (1331) 0 > (1331) 12 > (1331) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497955851b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.2220 122.7880 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 121.7920 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 121.2570 6.1050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8070 121.7970 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1260 119.7210 6.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 119.4140 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.5610 8.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 120.3860 9.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 120.1390 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.9450 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 119.9960 12.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.2240 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.4060 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.5790 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.4360 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.6490 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 120.9520 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.3720 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 122.6920 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.5690 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.1650 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.0650 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 121.8410 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.2160 13.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.3520 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.8880 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.6770 15.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.7850 13.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2940 121.6420 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1332) 52_2H42_II260802140919497955851b > (1332) CCC1(C)CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1332) -13.7 > (1332) 392.46 > (1332) 2.94 > (1332) 97.8 > (1332) 0.711 > (1332) 0 > (1332) 14 > (1332) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956944a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.6920 119.2450 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 119.2620 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 119.7650 7.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0710 120.6670 6.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 121.9910 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 122.9300 6.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 122.0720 7.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.6230 8.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0410 120.4080 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.2490 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0020 120.0530 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.0220 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 120.1860 12.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.3800 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.5470 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8390 119.4000 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 119.6060 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 120.9050 10.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.3180 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 122.6370 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8700 123.5080 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 123.1150 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.0210 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 121.8060 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9680 120.1100 13.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.2600 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.8440 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 119.6200 15.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.8030 13.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1333) 52_2H42_II260802140919497956944a > (1333) CCC1NC(=O)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1333) -13.7 > (1333) 392.42 > (1333) 1.69 > (1333) 123.6 > (1333) 0.623 > (1333) 0 > (1333) 14 > (1333) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497958030b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8360 123.8430 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 122.9220 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.3120 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7380 122.1850 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 121.8970 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.6570 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 120.4490 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8380 120.3980 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.5460 8.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 121.7430 7.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 121.4790 6.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3020 122.0650 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 123.5120 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9120 124.0390 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0400 123.1210 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1080 123.1290 5.6020 F 0 0 0 0 0 0 0 0 0 0 0 0 37.2180 123.5920 7.4190 F 0 0 0 0 0 0 0 0 0 0 0 0 35.8280 121.6950 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4740 121.1540 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 120.1710 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7770 120.0120 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 120.0810 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.3000 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 120.3220 13.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.4560 14.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 120.0140 14.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 119.8220 15.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.9000 13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5880 119.5790 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 119.8450 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 121.1410 10.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5870 121.6300 10.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 12 1 0 28 22 1 0 M CHG 1 10 1 M END > (1334) 52_2H42_II260802140919497958030b > (1334) Nc1nc2cc(-c3c(C[NH2+]CC4CCC(F)(F)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1334) -13.7 > (1334) 443.48 > (1334) 2.2 > (1334) 111.1 > (1334) 0.56 > (1334) 1 > (1334) 14 > (1334) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959018a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 35.1130 120.9430 7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3280 122.3850 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 123.2530 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 122.4840 7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 121.8500 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 121.0810 7.1560 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7920 119.5910 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0760 120.1800 8.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6770 120.0990 9.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 119.8890 9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.8030 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 119.9600 12.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.2060 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.2820 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4670 120.5720 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4580 119.5060 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 119.8240 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 121.1600 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 121.6810 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 122.9820 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8460 123.9350 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.3540 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 122.2020 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0820 121.8680 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7530 120.3370 13.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.5760 14.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 120.0830 14.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.9570 15.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.8540 13.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 3 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1335) 52_2H42_II260802140919497959018a > (1335) CCCC#CC1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1335) -13.7 > (1335) 387.44 > (1335) 3.22 > (1335) 94.5 > (1335) 0.673 > (1335) 0 > (1335) 13 > (1335) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959606a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1940 124.2580 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 123.2700 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5860 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.4090 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 122.0300 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.7300 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.4060 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 120.1820 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.2840 8.4690 N 0 0 2 0 0 0 0 0 0 0 0 0 30.5010 121.7270 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 122.0240 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6730 121.6410 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 121.7820 5.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9330 122.8360 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 123.9790 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 123.5010 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0790 119.6610 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8310 118.8400 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 120.1920 7.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.8720 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.7910 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.0140 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 120.3170 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 120.5840 13.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.2460 14.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 120.1060 14.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 120.0790 15.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 119.9520 13.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 119.7010 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 120.0620 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.4080 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 121.9760 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 19 17 1 0 28 22 1 0 M CHG 1 9 1 M END > (1336) 52_2H42_II260802140919497959606a > (1336) Nc1nc2cc(-c3c([NH+](CC4CCCCC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1336) -13.7 > (1336) 433.54 > (1336) 2.57 > (1336) 99.0 > (1336) 0.574 > (1336) 1 > (1336) 15 > (1336) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959876b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9930 118.7490 3.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3110 119.0510 4.2520 S 0 0 0 0 0 0 0 0 0 0 0 0 33.6090 120.5280 5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 121.3780 5.5510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1240 120.4610 5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 119.9480 7.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 118.7440 7.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 121.0160 8.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2630 120.6570 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.4590 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1450 120.1620 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.0720 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.2690 11.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.5530 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 120.7470 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0170 119.6290 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7010 119.8620 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 121.1600 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9360 121.5970 10.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0660 122.8970 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0710 123.7790 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 123.3460 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 122.2490 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 122.0060 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.1450 12.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.1600 14.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 119.7260 14.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 119.4240 15.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8010 119.7580 13.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 122.3520 7.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 123.4240 8.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 122.3120 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 32 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1337) 52_2H42_II260802140919497959876b > (1337) CSCC1CC(=O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (1337) -13.7 > (1337) 451.51 > (1337) 2.3 > (1337) 128.7 > (1337) 0.578 > (1337) 0 > (1337) 12 > (1337) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497961328a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 24.1400 124.0490 10.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0380 123.0850 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 123.4380 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 122.2780 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.9350 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.6420 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.3570 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.1630 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.2390 8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 121.5850 7.6310 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4000 122.5740 8.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 122.2820 7.9070 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6670 123.5260 7.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1040 123.0610 7.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9610 122.3700 5.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 122.5240 5.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1820 123.9120 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 121.5890 6.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1780 121.5060 6.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.8760 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.7820 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9760 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.2640 12.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.4290 13.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.5240 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.0690 14.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9370 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.8570 13.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.5810 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 119.9070 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.2460 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 121.7820 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 6 14 15 1 0 16 15 1 1 16 17 1 0 16 18 1 0 18 19 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 12 1 0 17 13 1 0 M CHG 1 10 1 M END > (1338) 52_2H42_II260802140919497961328a > (1338) Nc1nc2cc(-c3c(C[NH+]4CC5C6CCC(C6)C5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1338) -13.7 > (1338) 431.52 > (1338) 1.37 > (1338) 99.0 > (1338) 0.582 > (1338) 1 > (1338) 13 > (1338) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961548a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8170 123.9380 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 123.0170 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.4260 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.2970 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1270 122.0140 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5610 120.7430 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.5140 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.5250 9.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.7750 8.3180 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7350 119.4660 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 118.8980 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 119.9100 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 121.3610 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1800 121.5220 7.3850 N 0 0 1 0 0 0 0 0 0 0 0 0 31.3880 122.9730 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 123.5400 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9490 122.6270 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4810 123.2530 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 120.2880 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 120.0660 11.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.0640 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.2840 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.3400 13.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 119.7970 14.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 119.7770 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.6350 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.8650 13.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5950 119.6430 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 119.9120 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8440 121.2290 10.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5840 121.7080 10.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 18 16 1 0 27 21 1 0 M CHG 1 14 1 M END > (1339) 52_2H42_II260802140919497961548a > (1339) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1339) -13.7 > (1339) 419.51 > (1339) 1.83 > (1339) 99.0 > (1339) 0.599 > (1339) 1 > (1339) 15 > (1339) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961884b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.0150 121.7090 5.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 121.6140 6.8590 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5570 120.3230 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0530 120.2360 9.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.9270 9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.8450 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0480 11.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.3340 11.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 120.4370 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7690 120.7050 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8240 119.6580 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5160 119.9450 9.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 121.2300 9.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.7200 9.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 122.9770 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0130 123.8840 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2530 123.3560 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2490 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 121.9440 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.5680 12.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1720 13.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.0830 14.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0460 15.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.9770 12.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 122.8880 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 123.5550 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 122.8960 7.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 121.6960 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9130 120.8740 5.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (1340) 52_2H42_II260802140919497961884b > (1340) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=CCC1=O > (1340) -13.7 > (1340) 389.42 > (1340) 2.39 > (1340) 111.6 > (1340) 0.665 > (1340) 0 > (1340) 13 > (1340) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962204a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.8630 120.4030 6.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 120.6400 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 119.7860 8.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 120.2840 9.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5200 119.9120 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 120.8740 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.6000 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 120.5640 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 120.8380 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 121.1150 7.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 122.4240 6.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1590 122.6540 5.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6940 124.0530 5.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1970 123.2040 6.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 119.4920 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 119.5640 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0050 120.6870 6.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 122.0080 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 122.0530 7.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 120.1400 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3500 119.8700 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9680 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 120.3170 11.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.4270 12.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 119.9330 14.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.7270 14.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.5340 15.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8490 119.7170 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6150 122.1440 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3790 122.4250 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 121.5230 9.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6730 121.7110 8.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 14 12 1 0 M CHG 2 10 1 17 1 M END > (1341) 52_2H42_II260802140919497962204a > (1341) Nc1nc2cc(-c3c(C4([NH2+]CC5CC5)CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1341) -13.7 > (1341) 435.53 > (1341) -0.16 > (1341) 127.8 > (1341) 0.443 > (1341) 2 > (1341) 11 > (1341) A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497963356a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.8670 120.2980 6.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4040 121.2550 7.0860 S 0 0 0 0 0 0 0 0 0 0 0 0 35.5170 122.5540 6.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0710 121.1590 8.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1150 120.4260 6.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 121.4020 5.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 120.9140 6.5220 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5370 119.4470 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 119.3800 7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.6020 8.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9820 120.3890 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 120.1840 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 119.9800 11.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0380 119.9850 12.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.1930 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 120.3960 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.6080 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.4920 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 119.7450 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.0610 10.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 121.5220 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 122.8340 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9410 123.7390 10.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.2660 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.1460 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2220 121.8840 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 120.1760 13.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.1700 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.7910 14.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.5690 16.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.7590 13.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 121.6250 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 7 6 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (1342) 52_2H42_II260802140919497963356a > (1342) CS(=O)(=O)CC[NH+]1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1342) -13.7 > (1342) 457.54 > (1342) -0.27 > (1342) 133.1 > (1342) 0.48 > (1342) 1 > (1342) 13 > (1342) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497963586a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 30.7120 118.8100 6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.1030 7.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6930 120.7580 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 121.6120 5.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5920 121.8430 6.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8600 123.3240 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 121.2330 7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.8440 9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 120.6450 9.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 120.2970 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.1520 11.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.3430 11.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.6800 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.8640 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.7400 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.9690 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.2710 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.7030 10.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 123.0180 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 123.9040 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 123.4730 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 122.3700 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 122.1310 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.1620 12.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.1430 14.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.7090 14.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.3660 15.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.7910 13.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1343) 52_2H42_II260802140919497963586a > (1343) CC1CCC(C)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1343) -13.7 > (1343) 377.45 > (1343) 3.46 > (1343) 94.5 > (1343) 0.713 > (1343) 0 > (1343) 15 > (1343) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497963902a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.9720 117.9410 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6010 119.3170 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 119.4240 7.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0230 119.4540 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 120.8000 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 121.9370 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 121.9890 7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.6560 8.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8540 120.4970 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.2980 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 120.1460 11.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 120.1800 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.3700 12.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.5300 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.7510 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6190 119.6540 11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3030 119.9060 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 121.2040 10.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5960 121.6590 10.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 122.9570 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.8540 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.3780 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2720 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 122.0060 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.4700 13.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 119.9780 14.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.9970 14.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.9110 16.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 120.0490 13.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1344) 52_2H42_II260802140919497963902a > (1344) CCC1CC=CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1344) -13.7 > (1344) 389.46 > (1344) 3.77 > (1344) 94.5 > (1344) 0.665 > (1344) 0 > (1344) 15 > (1344) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497964801a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 30.3480 118.7350 6.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 119.6170 7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 119.9370 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.8860 8.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.6240 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 120.3870 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 120.1280 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.1080 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.3400 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.5970 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6170 120.8310 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.7400 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 120.0110 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.3220 10.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.7950 10.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 123.0900 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8790 124.0010 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.5050 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 122.3870 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 122.1040 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.2740 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.3570 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.8700 14.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5930 15.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.8270 13.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2590 121.7190 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 121.6820 5.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3260 123.1890 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1345) 52_2H42_II260802140919497964801a > (1345) CC(C)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1345) -13.7 > (1345) 379.46 > (1345) 3.71 > (1345) 94.5 > (1345) 0.721 > (1345) 0 > (1345) 14 > (1345) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965128b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.2080 119.0870 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.4880 7.8400 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1210 120.4010 9.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 120.1440 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0260 120.0420 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 120.1630 12.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.3790 11.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2880 120.4990 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8230 120.6820 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 119.5590 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 119.7830 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 121.0750 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 121.5120 10.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 122.8190 10.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9660 123.7050 10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2170 123.2650 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9270 122.1630 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 121.9260 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.5260 12.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.1480 14.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.1100 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0590 15.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 120.0740 13.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6710 121.5980 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9240 122.4070 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 121.1590 7.0470 N 0 0 2 0 0 0 0 0 0 0 0 0 31.9580 120.6130 5.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3900 120.7820 5.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9270 121.9430 4.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2780 121.8370 4.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9140 120.3470 4.9110 S 0 0 0 0 0 0 0 0 0 0 0 0 34.3810 119.8340 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 26 2 1 0 32 28 2 0 8 3 1 0 18 9 2 0 23 6 1 0 17 12 1 0 M CHG 1 26 1 M END > (1346) 52_2H42_II260802140919497965128b > (1346) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH+]1Cc1ccsc1 > (1346) -13.7 > (1346) 447.54 > (1346) 2.07 > (1346) 99.0 > (1346) 0.445 > (1346) 1 > (1346) 14 > (1346) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965833b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.9190 121.8410 3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0000 122.6920 4.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4900 124.1050 4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6400 122.6940 5.2980 N 0 0 2 0 0 0 0 0 0 0 0 0 34.6690 122.6900 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3000 123.1110 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 122.6700 6.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8320 122.4340 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 120.9920 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 120.6800 9.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 120.2440 9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.9400 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1520 120.0570 11.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.4740 11.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.7850 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 121.1940 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 122.5790 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1180 122.8930 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 121.9020 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 122.0200 9.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4750 120.7690 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2280 120.3570 9.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4770 119.8580 9.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 120.5740 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 120.2360 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.6540 12.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 119.9780 13.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.7790 14.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.5750 15.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 119.7770 12.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 121.4100 5.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 121.6290 4.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1347) 52_2H42_II260802140919497965833b > (1347) CC(C)[NH+]1CCC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1347) -13.7 > (1347) 435.55 > (1347) 1.95 > (1347) 99.0 > (1347) 0.569 > (1347) 1 > (1347) 10 > (1347) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965971a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.8320 121.2200 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 121.3900 7.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0140 120.1510 8.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 120.0580 9.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.8810 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2140 119.7840 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.8950 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.1050 11.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.1840 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0410 120.4620 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 119.4860 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 119.7890 9.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 121.0280 9.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 121.5180 9.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 122.7110 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2480 123.5960 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 123.0540 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1830 121.9880 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5540 121.6720 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0150 120.2000 12.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.4060 14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.9670 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.8390 15.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7690 119.7820 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 122.7290 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6330 123.9510 7.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 123.9050 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5160 122.6350 6.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 121.4410 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 1 0 9 4 1 0 19 10 2 0 24 7 1 0 18 13 1 0 M END > (1348) 52_2H42_II260802140919497965971a > (1348) CC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC=CCC1 > (1348) -13.7 > (1348) 389.46 > (1348) 3.6 > (1348) 94.5 > (1348) 0.668 > (1348) 0 > (1348) 12 > (1348) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967548a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 33.2140 123.5520 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 122.7550 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 121.5770 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 121.0820 5.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 122.0240 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 120.5580 7.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.5790 8.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.3850 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.1390 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 119.9280 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.9570 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.1810 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3790 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.5850 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.4610 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 119.7030 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 121.0160 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.4650 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9150 122.7790 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9420 123.6780 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 123.2250 10.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 122.1100 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.8570 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.1620 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.2470 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8000 14.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.5740 16.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7280 13.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1349) 52_2H42_II260802140919497967548a > (1349) C=CC(C)(C)OCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1349) -13.7 > (1349) 379.42 > (1349) 2.79 > (1349) 103.8 > (1349) 0.661 > (1349) 0 > (1349) 14 > (1349) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497968263a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9270 124.0380 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 123.1090 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.5010 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 122.3680 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1910 122.0590 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.7760 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 120.5140 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.3930 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.5210 8.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2490 119.4120 8.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5170 119.6200 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3580 120.3190 5.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.0670 5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3780 120.5240 7.3260 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0580 121.8190 7.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 122.0670 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5450 123.4290 7.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 123.9170 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 122.9430 7.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 120.1460 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 120.0240 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.1310 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6310 120.3690 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.5140 13.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.1280 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8640 120.0550 14.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.9770 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 120.0180 13.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6010 119.6970 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2950 119.9910 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 121.3140 10.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 121.8050 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (1350) 52_2H42_II260802140919497968263a > (1350) Nc1nc2cc(-c3c(C4CCCCC4n4cccn4)ccc4c3OCC(=O)N4)ccn2n1 > (1350) -13.7 > (1350) 429.48 > (1350) 3.4 > (1350) 112.4 > (1350) 0.516 > (1350) 0 > (1350) 17 > (1350) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497968470a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.6140 121.7520 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 121.7170 5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 121.3620 6.5040 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3060 122.2300 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9230 122.7120 7.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3590 119.8980 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 119.3090 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.3170 8.5050 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9620 120.2790 9.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 120.1010 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 120.0470 11.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.1560 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.3220 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.3840 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.5690 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.4320 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.6550 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 120.9600 10.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.3910 10.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 122.7060 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8450 123.5890 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 123.1700 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.0660 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2040 121.8320 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.4860 13.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.1020 14.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.1500 14.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 120.1490 16.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.1230 13.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 121.5960 7.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1351) 52_2H42_II260802140919497968470a > (1351) C=CC1(CO)C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1351) -13.7 > (1351) 405.41 > (1351) 1.85 > (1351) 124.0 > (1351) 0.566 > (1351) 0 > (1351) 17 > (1351) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497969371a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9050 123.6990 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 122.8110 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 123.2560 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.1530 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.9070 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.6530 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.4560 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 120.3430 9.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.4390 8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 121.8070 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 122.1740 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 123.4530 7.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8810 123.8080 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 122.8870 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2420 121.6100 6.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 121.2530 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 119.2580 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4670 119.4750 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.1450 9.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9530 120.0730 11.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.1900 12.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.3790 12.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 120.5540 13.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.1410 14.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 120.1700 14.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 120.1560 15.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 120.1420 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 119.5350 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.7650 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 121.0630 10.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 121.5020 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 16 11 1 0 M END > (1352) 52_2H42_II260802140919497969371a > (1352) Nc1nc2cc(-c3c(C4(Cc5ccccc5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1352) -13.7 > (1352) 411.47 > (1352) 3.58 > (1352) 94.5 > (1352) 0.535 > (1352) 0 > (1352) 13 > (1352) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497970247a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2720 122.7600 4.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3210 122.6090 5.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2800 122.4870 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5730 122.3550 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0230 122.4830 5.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 122.3560 6.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3600 120.9110 6.8190 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6010 120.5200 5.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 119.3480 5.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5830 119.3950 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 120.6210 7.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8810 120.4490 9.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 120.2640 9.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8430 120.1080 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1330 11.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.3240 11.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 120.4890 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6060 120.7260 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6460 119.6180 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 119.8820 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 121.2020 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6230 121.6670 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.9800 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8370 123.8920 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 123.4040 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 122.2810 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 122.0060 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.4250 12.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 119.8950 14.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.9380 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.8620 15.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 120.0010 13.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (1353) 52_2H42_II260802140919497970247a > (1353) CNC(C)=[NH+]CC1COCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1353) -13.7 > (1353) 436.5 > (1353) -0.24 > (1353) 129.8 > (1353) 0.328 > (1353) 1 > (1353) 14 > (1353) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971443a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.7300 118.1040 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9080 119.1330 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1100 120.3930 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 119.4370 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.7250 8.3490 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1740 120.5050 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 120.3020 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0590 120.1110 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 120.1220 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.3280 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.5270 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 120.7730 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 119.6820 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5600 119.9670 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 121.2930 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 121.7870 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 123.0970 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1620 124.0300 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.4920 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0520 122.3530 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4390 122.0540 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 120.4000 13.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 119.9440 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.9060 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.7880 15.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.9550 13.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2980 121.7830 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 122.8290 6.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 123.2050 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 11 6 1 0 21 12 2 0 29 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 5 1 M END > (1354) 52_2H42_II260802140919497971443a > (1354) CC(C)C[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1354) -13.7 > (1354) 393.47 > (1354) 1.64 > (1354) 99.0 > (1354) 0.612 > (1354) 1 > (1354) 13 > (1354) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497972403a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.6520 123.4600 6.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 122.8930 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4080 122.2950 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 122.0300 5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 121.7710 8.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0880 121.9390 7.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.3050 8.5760 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3000 119.4220 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9980 120.2550 10.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.0830 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 120.0390 11.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 120.1620 12.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.3400 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.3930 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7070 120.6190 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.5080 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.7630 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.0770 10.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 121.5390 10.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.8460 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9590 123.7530 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 123.2790 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.1600 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.8920 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.5220 13.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1460 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.1810 15.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1860 16.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.1370 13.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 6 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1355) 52_2H42_II260802140919497972403a > (1355) CC=C(C)C(O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1355) -13.7 > (1355) 393.45 > (1355) 2.74 > (1355) 114.8 > (1355) 0.587 > (1355) 0 > (1355) 16 > (1355) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972407a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.1300 120.3330 8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1600 121.4770 8.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 121.5830 7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3720 121.4760 5.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 121.8260 7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6660 120.7160 7.3140 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1880 120.7560 5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6850 120.9420 5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 119.9080 6.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5600 119.5150 7.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.5800 8.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0030 120.3480 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.0500 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.8200 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.8920 12.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.1890 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.4190 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.6990 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 119.6300 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 119.9360 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 121.2640 10.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.7640 10.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0130 123.0600 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0830 123.9930 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.4400 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9480 122.3060 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.9900 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.2060 13.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.3280 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.7670 14.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.5020 15.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.6340 13.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1356) 52_2H42_II260802140919497972407a > (1356) CCC(=O)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1356) -13.7 > (1356) 435.51 > (1356) 1.4 > (1356) 116.1 > (1356) 0.558 > (1356) 1 > (1356) 14 > (1356) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497972866a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8280 123.8590 10.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 122.9560 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 123.3980 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 122.2800 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1750 122.0200 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6280 120.7460 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.5320 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.6570 9.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 121.0140 8.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4250 121.5760 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 122.8960 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0870 123.5830 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 124.1540 6.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5990 119.8330 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 119.7230 7.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 118.5270 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0500 117.7350 6.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 118.5040 6.7700 S 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.4530 9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 120.1280 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.0150 11.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.2180 11.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.0790 12.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.0400 14.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 119.6110 14.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.2850 15.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.6740 13.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.6240 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 119.8720 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 121.1880 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6350 121.6410 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 11 1 0 18 14 1 0 27 21 1 0 M END > (1357) 52_2H42_II260802140919497972866a > (1357) Nc1nc2cc(-c3c(C(CC4CC4)c4nccs4)ccc4c3OCC(=O)N4)ccn2n1 > (1357) -13.7 > (1357) 432.51 > (1357) 3.7 > (1357) 107.4 > (1357) 0.498 > (1357) 0 > (1357) 15 > (1357) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497972927a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 32.4250 123.5250 7.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2130 122.6160 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5020 121.2960 7.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.7050 8.2810 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9620 120.4500 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 120.2510 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 120.0270 11.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0130 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.2140 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.4260 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.6270 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.5050 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 119.7450 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 121.0550 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 121.5000 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 122.8100 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8560 123.7060 10.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 123.2590 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.1480 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2020 121.8940 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.1620 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.2500 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8180 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.5810 15.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.7720 13.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 119.4120 7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5260 119.4140 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 119.1040 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 10 5 1 0 20 11 2 0 28 26 1 0 25 8 1 0 19 14 1 0 M END > (1358) 52_2H42_II260802140919497972927a > (1358) CCOC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1358) -13.7 > (1358) 379.42 > (1358) 2.8 > (1358) 103.8 > (1358) 0.706 > (1358) 0 > (1358) 13 > (1358) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497973708a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.8300 121.0850 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1030 120.3000 6.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1410 119.0800 6.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2070 121.0650 6.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5300 120.4430 6.4030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6300 121.4850 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 122.0070 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.9950 8.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.7160 9.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 120.5160 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 120.2170 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.1200 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.3050 12.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.5950 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 120.7890 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 119.6600 10.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.8930 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 121.2030 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 121.6460 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 122.9630 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8080 123.8580 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 123.4150 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 122.3040 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 122.0570 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.1700 13.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.2230 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.7780 14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.4740 15.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.8060 13.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 119.8210 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1359) 52_2H42_II260802140919497973708a > (1359) CC(=O)NC1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1359) -13.7 > (1359) 407.43 > (1359) 1.02 > (1359) 126.9 > (1359) 0.592 > (1359) 0 > (1359) 11 > (1359) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497974713a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.3610 118.8800 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 119.3310 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.5590 8.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8820 121.9130 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 121.8700 6.4400 S 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 123.5340 6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2220 121.0130 6.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5000 121.6710 5.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 120.3370 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.0960 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.8880 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 119.9220 12.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.1640 12.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.3720 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.6130 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 119.5120 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.7860 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 121.1110 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 121.5920 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 122.9030 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0000 123.8260 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 123.3170 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 122.1850 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 121.8970 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.1530 13.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.2820 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.7900 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.5560 15.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.6890 13.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 5 8 2 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1360) 52_2H42_II260802140919497974713a > (1360) CCC(CS(C)(=O)=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1360) -13.7 > (1360) 415.48 > (1360) 1.85 > (1360) 128.7 > (1360) 0.65 > (1360) 0 > (1360) 15 > (1360) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974862a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 30.4110 118.6160 7.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 120.0530 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6160 120.5050 6.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 121.9280 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 122.7680 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 122.4670 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.9700 8.1510 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9290 120.6420 9.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.4440 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.1620 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.0860 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.2820 11.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.5530 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 120.7480 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 119.6180 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 119.8520 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.1630 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 121.6020 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 122.9200 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 123.8130 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 123.3740 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 122.2640 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 122.0190 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.1730 13.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.1880 14.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 119.7650 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 119.4770 15.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.7870 13.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1361) 52_2H42_II260802140919497974862a > (1361) CC1=CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1361) -13.7 > (1361) 375.43 > (1361) 3.52 > (1361) 94.5 > (1361) 0.668 > (1361) 0 > (1361) 13 > (1361) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497975913a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.4550 123.6590 6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 123.4730 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 122.8340 8.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 122.8630 8.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 121.5820 7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 121.5420 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4400 120.4320 5.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4980 119.3320 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8740 117.9000 5.8110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 119.2350 7.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.3750 8.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 120.2230 9.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9550 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9300 119.7970 11.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 119.9150 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.1840 12.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.3390 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6020 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.5140 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 119.8060 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.1360 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 121.6290 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 122.9360 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0410 123.8710 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 123.3350 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.1970 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3110 121.8900 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.2420 13.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.4590 14.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.9230 14.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.7280 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.7320 13.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1362) 52_2H42_II260802140919497975913a > (1362) CCOCc1cnc(Cl)nc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1362) -13.7 > (1362) 451.87 > (1362) 2.96 > (1362) 129.6 > (1362) 0.443 > (1362) 0 > (1362) 14 > (1362) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497977976b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1150 123.5540 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1220 122.7310 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 123.1330 10.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1110 122.1130 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 121.8630 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 120.6370 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.3910 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3140 120.2550 9.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.3630 7.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2790 121.6810 7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 121.2230 6.7400 N 0 0 2 0 0 0 0 0 0 0 0 0 31.8290 120.7840 5.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 121.1880 4.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2900 120.9460 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8750 122.0210 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8240 121.7910 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2030 120.4890 7.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6410 119.4140 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6910 119.6390 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0660 9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1570 119.9910 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 120.1090 11.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 120.3090 11.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.4760 12.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.1790 13.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.1230 14.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.0960 15.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 120.0520 13.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0990 119.6010 9.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 119.8590 9.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 121.1000 9.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 121.5190 9.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 11 9 1 0 19 14 1 0 28 22 1 0 M CHG 1 11 1 M END > (1363) 52_2H42_II260802140919497977976b > (1363) Nc1nc2cc(-c3c(C4C[NH+]4CCc4ccccc4)ccc4c3OCC(=O)N4)ccn2n1 > (1363) -13.7 > (1363) 427.49 > (1363) 1.49 > (1363) 99.0 > (1363) 0.419 > (1363) 1 > (1363) 13 > (1363) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497978170c RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.4080 120.7130 9.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.0190 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5610 120.0040 10.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 120.6360 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0100 120.1760 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 121.0620 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.5310 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2100 120.1610 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.2430 8.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 121.4550 7.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4050 122.7070 8.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 123.5250 7.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2130 122.8190 5.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 121.4860 6.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2150 121.7380 6.1120 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1910 120.9400 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1000 122.0070 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2890 123.1760 7.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3460 123.1820 6.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5040 119.6770 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 119.5650 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 119.9260 12.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8500 120.4080 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0290 120.8350 13.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.3730 14.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 120.0860 14.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.0250 16.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.8270 13.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7260 122.5010 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4740 122.9330 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 122.0120 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 122.2450 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 19 18 1 1 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 10 1 1 19 15 1 0 28 22 1 0 19 12 1 0 M END > (1364) 52_2H42_II260802140919497978170c > (1364) Nc1nc2cc(-c3c(CC4=CC5OC4C4CCOC54)ccc4c3OCC(=O)N4)ccn2n1 > (1364) -13.7 > (1364) 431.45 > (1364) 1.96 > (1364) 113.0 > (1364) 0.61 > (1364) 0 > (1364) 11 > (1364) A:H613;A:N661;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497978456b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.0320 122.3460 7.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6990 121.2440 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5950 120.0240 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 121.7680 5.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 120.9650 6.7350 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1910 121.8540 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 121.6400 7.7350 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4290 120.8180 8.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.5470 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.3320 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8710 120.0790 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0420 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.2480 12.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.4970 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.6690 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5190 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.7240 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 121.0240 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6490 121.4400 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 122.7600 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7890 123.6340 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 123.2360 10.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.1380 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 121.9240 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 120.1610 13.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.2560 14.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.7910 14.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.5110 15.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.7660 13.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 2 1 1 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (1365) 52_2H42_II260802140919497978456b > (1365) CC(C)(C)[NH+]1CC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1365) -13.7 > (1365) 393.47 > (1365) 0.92 > (1365) 99.0 > (1365) 0.575 > (1365) 1 > (1365) 12 > (1365) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497979707c RDKit 3D 28 33 0 0 0 0 0 0 0 0999 V2000 31.2720 119.2470 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.3470 8.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1560 120.2140 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.9770 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 119.8330 11.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9300 12.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.1630 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2880 120.3030 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5260 10.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8790 119.4130 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5700 119.6700 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 120.9880 10.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 121.4510 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0600 122.7620 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1010 123.6710 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3380 123.1940 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 122.0720 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 121.8030 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.2050 13.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.4020 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.9210 15.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.7440 16.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.7620 13.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 121.7680 8.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9170 122.3630 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 122.1460 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 123.0080 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 121.6220 5.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 25 26 1 0 26 27 1 0 27 28 1 0 8 3 1 0 18 9 2 0 26 24 1 0 23 6 1 0 28 26 1 0 17 12 1 0 M END > (1366) 52_2H42_II260802140919497979707c > (1366) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC12CC2 > (1366) -13.7 > (1366) 375.43 > (1366) 3.21 > (1366) 94.5 > (1366) 0.733 > (1366) 0 > (1366) 15 > (1366) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497980250a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3780 122.5390 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2990 122.8580 6.6940 N 0 0 1 0 0 0 0 0 0 0 0 0 32.9610 121.7190 5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 120.6520 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 121.1480 7.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7530 121.4330 6.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7850 122.3220 6.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.0900 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9020 120.1410 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.9160 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 119.9030 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.0940 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.3080 12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.3420 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.6090 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 119.5530 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 119.8510 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 121.1580 10.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 121.6810 10.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 122.9630 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9590 123.9100 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 123.3180 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.1760 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 121.8520 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.5480 13.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.1550 14.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.1820 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.2180 15.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 120.0930 13.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 122.4390 8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 123.4790 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 1 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (1367) 52_2H42_II260802140919497980250a > (1367) C[NH+]1CCC(CO)(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1367) -13.7 > (1367) 423.5 > (1367) 0.14 > (1367) 119.2 > (1367) 0.474 > (1367) 1 > (1367) 15 > (1367) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980280a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.0660 121.3800 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 120.4100 6.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4400 120.8360 5.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 119.6990 6.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9320 119.4160 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.5490 8.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1030 120.3510 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 120.0890 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 119.8740 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1640 119.9240 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 120.1790 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 120.3860 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8020 120.6450 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8340 119.5680 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 119.8670 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 121.1940 10.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9020 121.7130 10.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 123.0180 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2010 123.9670 9.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.3940 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.2430 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 121.9270 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.1910 13.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.2900 14.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.7900 14.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.5480 15.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.6870 13.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 121.8600 7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 122.1250 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 2 1 M END > (1368) 52_2H42_II260802140919497980280a > (1368) C[NH2+]C1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1368) -13.7 > (1368) 394.46 > (1368) 0.47 > (1368) 114.4 > (1368) 0.595 > (1368) 1 > (1368) 14 > (1368) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497980777a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.4310 124.6310 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2340 124.1870 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 122.7650 6.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 122.5710 6.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8650 121.1180 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 121.2220 7.7040 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4360 120.0120 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 119.9880 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.7640 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 119.7060 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 119.8890 12.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.1360 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 120.1940 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.4940 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6310 119.4390 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 119.7720 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.1130 10.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.6460 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 122.9490 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 123.9100 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 123.3000 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.1420 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 121.7950 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 120.2770 13.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.5540 14.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 120.0560 14.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 119.9390 16.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 119.8010 13.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 122.5310 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3350 123.4240 7.2230 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1270 123.5790 6.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 0 30 31 1 6 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 6 1 M END > (1369) 52_2H42_II260802140919497980777a > (1369) C=CCC1C[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1O > (1369) -13.7 > (1369) 421.48 > (1369) 0.26 > (1369) 119.2 > (1369) 0.439 > (1369) 1 > (1369) 16 > (1369) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497981458c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.6360 120.5170 9.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 120.8400 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8120 119.8420 9.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9220 120.4890 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 120.0460 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2370 120.9460 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.4350 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4830 120.1620 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 120.3580 8.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5370 121.6560 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 122.8630 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 123.7140 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 122.9800 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2570 123.2680 6.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6650 122.9810 5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8120 123.9580 4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3940 124.1840 6.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1530 124.2050 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 121.7200 7.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 119.7250 10.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2250 119.5430 11.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.7940 12.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0500 120.2390 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.5540 13.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.0510 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.7890 14.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.6690 16.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8110 119.6260 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9280 122.3780 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6690 122.7940 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6690 121.8610 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3580 122.0750 9.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 14 1 0 M END > (1370) 52_2H42_II260802140919497981458c > (1370) Nc1nc2cc(-c3c(Cc4ccc(N5CCCC5)o4)ccc4c3OCC(=O)N4)ccn2n1 > (1370) -13.7 > (1370) 430.47 > (1370) 3.09 > (1370) 110.9 > (1370) 0.512 > (1370) 0 > (1370) 12 > (1370) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497981844a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.6810 119.2770 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.5010 8.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 121.7050 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 122.7930 8.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2950 121.6540 6.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 122.0560 6.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6670 121.3980 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5250 122.2670 7.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3350 123.6450 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 123.5460 6.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1690 120.3520 9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 120.1910 9.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 120.0390 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 120.0580 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7630 120.2400 12.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.3970 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8120 120.6970 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 119.6390 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 119.9580 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 121.2910 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 121.8160 9.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 123.1140 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1990 124.0680 10.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 123.4820 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0430 122.3290 10.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4130 121.9930 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.3530 13.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 119.8610 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 119.8790 14.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.7920 15.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9300 13.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1371) 52_2H42_II260802140919497981844a > (1371) CN(C(=O)CC1C=CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1371) -13.7 > (1371) 418.46 > (1371) 2.63 > (1371) 114.8 > (1371) 0.63 > (1371) 0 > (1371) 13 > (1371) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981925a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5530 119.2420 4.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7400 120.2800 5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 119.9230 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.9190 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.5540 8.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3630 120.3100 9.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 120.0390 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1910 119.8180 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.8710 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.1330 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.3500 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0140 120.5810 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0910 119.4750 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 119.7290 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 121.0360 10.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0460 121.4910 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2000 122.7980 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2230 123.7000 10.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 123.2240 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 122.1130 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5470 121.8470 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 120.1260 13.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.2470 14.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.7350 14.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.4910 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.6270 13.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 122.2430 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5870 123.4150 7.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2660 122.5530 5.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9860 121.5690 5.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1372) 52_2H42_II260802140919497981925a > (1372) Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)nn1 > (1372) -13.7 > (1372) 401.43 > (1372) 2.31 > (1372) 120.3 > (1372) 0.54 > (1372) 0 > (1372) 12 > (1372) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497982743a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 33.3790 123.6210 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 122.3840 6.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1750 121.5880 5.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 120.6270 5.8120 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2510 119.6720 7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.3730 8.1400 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0790 120.2850 9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0700 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.0060 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.1430 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.3390 11.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.4100 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.6110 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.5050 10.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.7480 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0200 121.0430 10.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.4830 10.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 122.7750 10.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8850 123.6540 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.2110 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 122.1180 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 121.8730 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.5160 12.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.1830 14.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 120.1650 14.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2510 120.1560 15.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 120.1000 13.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 121.7010 7.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3160 122.7540 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 121.4500 6.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 6 28 30 1 0 29 2 1 0 30 4 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 6 1 M END > (1373) 52_2H42_II260802140919497982743a > (1373) CC1CC2C[NH+](c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C(C1)O2 > (1373) -13.7 > (1373) 407.45 > (1373) 0.98 > (1373) 108.2 > (1373) 0.585 > (1373) 1 > (1373) 16 > (1373) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984145b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.7770 121.5220 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 121.4300 7.3010 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1770 120.1550 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.1370 9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 119.8610 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.8400 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 120.0780 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.3390 11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.3750 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 120.6380 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 119.5960 10.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 119.9000 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 121.2000 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5600 121.7200 10.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 122.9950 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8060 123.9360 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 123.3480 10.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6630 122.2120 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 121.8840 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7030 120.6200 13.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.3110 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7440 120.2320 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 120.2530 15.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 120.0710 13.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 121.4260 6.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 122.5790 7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3260 122.2190 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 123.5480 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2230 124.1450 6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 123.7790 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 9 4 1 0 19 10 2 0 30 26 1 0 24 7 1 0 18 13 1 0 M CHG 1 25 1 M END > (1374) 52_2H42_II260802140919497984145b > (1374) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH2+]C1CCCC1 > (1374) -13.7 > (1374) 407.5 > (1374) 1.75 > (1374) 111.1 > (1374) 0.597 > (1374) 1 > (1374) 14 > (1374) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984464a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.8610 123.2430 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 123.0970 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 124.0440 7.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 121.8150 7.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 121.4790 7.6320 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0440 121.1240 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 119.6010 6.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 119.0900 7.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.2170 8.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7970 120.1500 9.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 119.8750 9.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.8340 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 120.0520 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.3170 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.3770 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.6280 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.5620 11.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 119.8410 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 121.1410 10.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 121.6200 10.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 122.8970 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8400 123.8060 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.2950 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 122.1830 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.8900 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.5700 13.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.2400 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.1540 14.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 120.1480 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.0200 13.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1375) 52_2H42_II260802140919497984464a > (1375) CC(=O)NC1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1375) -13.7 > (1375) 406.45 > (1375) 2.08 > (1375) 123.6 > (1375) 0.612 > (1375) 0 > (1375) 17 > (1375) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984982a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.9850 121.3060 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8210 121.7080 5.7130 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5000 123.2090 5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3770 123.4760 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 122.7750 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 121.5140 5.5950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1580 120.5520 5.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 119.8120 7.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.6160 8.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9330 120.4240 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 120.1000 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.8950 11.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.9930 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.3030 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1040 120.5280 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.8610 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6420 119.8490 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 120.2260 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 121.5710 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 122.1590 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 123.4450 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2290 124.4450 10.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.7400 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.5570 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 122.1570 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.4630 13.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 119.9110 14.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 119.8040 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.6700 15.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.8040 13.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5990 120.8120 5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 1 M END > (1376) 52_2H42_II260802140919497984982a > (1376) CC1CCCC([NH2+]CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1376) -13.7 > (1376) 421.53 > (1376) 1.99 > (1376) 111.2 > (1376) 0.583 > (1376) 1 > (1376) 14 > (1376) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988424a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.2030 118.9830 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.3810 6.8670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9590 120.3170 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 121.7230 5.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6320 121.8000 4.9620 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1550 123.0460 5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1280 123.5150 4.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 123.7380 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 122.5450 6.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3400 122.7670 7.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 121.4170 8.0460 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1950 120.9340 9.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 120.5180 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 120.0900 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 120.0660 11.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 120.4780 11.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.9270 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9460 121.3690 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 122.7570 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2610 123.1060 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 122.1480 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9640 122.2920 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5750 121.0710 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3180 120.6990 9.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5490 120.1320 9.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 120.8190 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0100 120.4480 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.5190 12.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 119.8030 14.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.5410 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.1970 15.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.6510 13.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 9 8 1 6 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 9 4 1 0 32 15 1 0 26 21 1 0 M END > (1377) 52_2H42_II260802140919497988424a > (1377) CC1CC2OC(=O)CC2CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1377) -13.7 > (1377) 433.47 > (1377) 2.75 > (1377) 120.8 > (1377) 0.596 > (1377) 0 > (1377) 11 > (1377) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497989571a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9220 123.8070 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 122.8910 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 123.3140 10.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.1890 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 121.9090 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 120.6280 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.3930 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 120.2280 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.2920 8.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.0190 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3130 121.2200 6.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 121.6540 5.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 121.7910 6.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 123.1850 6.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3600 123.2110 6.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 34.6520 122.2760 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8570 121.1470 7.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 34.5750 121.0640 5.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8720 122.4570 5.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 120.0150 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.9680 11.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1250 12.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.3370 12.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.5550 13.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.1390 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1540 15.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.1560 16.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 120.0950 13.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.5230 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.7910 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.1120 10.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6780 121.5820 10.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 15 14 1 6 15 16 1 0 16 17 1 0 17 18 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 17 13 1 0 28 22 1 0 19 15 1 0 M END > (1378) 52_2H42_II260802140919497989571a > (1378) Nc1nc2cc(-c3c(OCC(=O)N4CC5CC4CO5)ccc4c3OCC(=O)N4)ccn2n1 > (1378) -13.7 > (1378) 436.43 > (1378) 0.69 > (1378) 133.3 > (1378) 0.61 > (1378) 0 > (1378) 14 > (1378) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497990327a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 23.8930 123.4880 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 122.5990 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.0540 10.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 121.9460 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 121.7020 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 120.4340 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.2410 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.1450 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.2540 8.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1160 120.3630 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 121.7490 6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 122.8400 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2580 122.7500 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 122.5960 5.8170 F 0 0 0 0 0 0 0 0 0 0 0 0 33.8560 121.6990 7.7480 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9250 123.8670 7.5140 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.9560 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.8520 11.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 119.9470 12.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.1420 12.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.1890 13.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.4110 14.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.9790 14.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.8370 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 119.8210 13.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.3040 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 119.5360 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 120.8450 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.2820 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 1 0 25 19 1 0 M END > (1379) 52_2H42_II260802140919497990327a > (1379) Nc1nc2cc(-c3c(OCCCC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1379) -13.7 > (1379) 407.35 > (1379) 3.03 > (1379) 103.8 > (1379) 0.63 > (1379) 0 > (1379) 14 > (1379) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497990461a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0600 119.0170 6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 119.3490 7.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.6420 8.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2010 120.4130 9.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 120.1570 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0790 119.9190 11.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 119.9360 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8610 120.1840 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.4190 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8820 120.6650 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 119.5680 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 119.8490 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 121.1760 10.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 121.6620 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1340 122.9730 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1860 123.9000 10.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.3810 10.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 122.2450 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 121.9510 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 120.1550 13.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.2420 14.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.7460 14.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.4860 15.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.6740 13.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4320 121.7010 7.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2460 123.0510 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 123.5910 6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 122.5870 6.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 121.4310 6.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1380) 52_2H42_II260802140919497990461a > (1380) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1ccnn1 > (1380) -13.7 > (1380) 390.41 > (1380) 1.9 > (1380) 125.2 > (1380) 0.545 > (1380) 0 > (1380) 14 > (1380) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497990461b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.9130 119.2520 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 119.4130 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.7210 8.2420 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1710 120.5130 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 120.3430 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 120.1270 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 120.0820 12.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 120.2440 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.4560 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8370 120.6090 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 119.4560 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6210 119.6540 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 120.9500 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 121.3560 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 122.6770 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9370 123.5420 10.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 123.1620 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 122.0700 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 121.8640 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.1500 13.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.2630 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.8570 14.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.6170 15.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.8430 13.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4610 121.6860 7.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 121.4270 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 122.6530 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 123.5950 6.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 122.9920 7.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1381) 52_2H42_II260802140919497990461b > (1381) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1ccnn1 > (1381) -13.7 > (1381) 390.41 > (1381) 1.9 > (1381) 125.2 > (1381) 0.545 > (1381) 0 > (1381) 13 > (1381) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991376a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1930 124.0050 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 123.0590 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.4360 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 122.2890 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4120 121.9620 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7890 120.6760 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.3850 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 120.2610 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.3800 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3610 121.5660 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2350 121.3320 6.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 122.3620 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8240 123.6690 6.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 123.9310 7.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 125.1870 7.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 122.9070 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 120.3350 8.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1620 119.5050 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 119.0190 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0410 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 119.9310 11.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 120.0390 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7840 120.2670 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 120.4440 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.0000 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.9760 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.9240 15.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 119.9490 13.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.6080 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 119.9170 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 121.2470 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 121.7620 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 16 10 1 0 M END > (1382) 52_2H42_II260802140919497991376a > (1382) Nc1nc2cc(-c3c(C4(c5cccc(F)c5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1382) -13.7 > (1382) 429.46 > (1382) 3.92 > (1382) 94.5 > (1382) 0.515 > (1382) 0 > (1382) 15 > (1382) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991730a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.7560 118.9610 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1460 8.3410 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8010 121.3870 7.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 121.4870 6.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 120.5780 6.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 122.8090 6.3350 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0780 124.1000 7.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 123.6090 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5540 123.2190 7.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2770 124.4030 6.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 124.2890 5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.0940 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.8910 9.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.8350 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.9970 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.2180 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1760 120.2720 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.5330 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.4520 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.7540 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 121.0860 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 121.5940 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 122.9010 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0770 123.8430 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 123.2880 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 122.1400 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.8230 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.3400 13.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.5870 14.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.1360 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0330 15.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9130 13.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 6 1 0 17 12 1 0 27 18 2 0 11 8 1 0 32 15 1 0 26 21 1 0 M END > (1383) 52_2H42_II260802140919497991730a > (1383) CC(NC(=O)C1CC12CCC2)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1383) -13.7 > (1383) 432.48 > (1383) 2.68 > (1383) 123.6 > (1383) 0.582 > (1383) 0 > (1383) 16 > (1383) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497991831b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8260 123.5610 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 122.6910 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 123.1710 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 122.0750 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2100 121.8600 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 120.6050 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.4460 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 120.3690 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.5140 8.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 121.9370 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 122.1170 6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5880 121.0420 5.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1100 121.2760 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3130 122.3740 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 122.0290 5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 120.8110 6.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3570 120.3320 6.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 119.6260 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 119.6150 7.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.1850 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 120.0780 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.1460 12.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.3280 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.4500 13.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 119.9880 14.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.0300 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.9800 15.8310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 120.0570 13.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.4560 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.6610 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 120.9590 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 121.3750 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 13 2 0 M END > (1384) 52_2H42_II260802140919497991831b > (1384) Nc1nc2cc(-c3c(N4CCC(c5ccon5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1384) -13.7 > (1384) 431.46 > (1384) 2.68 > (1384) 123.8 > (1384) 0.507 > (1384) 0 > (1384) 16 > (1384) A:H613;A:N661;A:N662;A:S663;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497992040a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.5790 124.2640 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7720 123.5640 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7830 123.1530 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2810 122.3670 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 122.4580 7.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 121.2430 7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 121.3030 6.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.2570 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5990 119.1400 6.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 119.0920 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.1490 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 120.0670 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.7980 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0170 119.6920 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1370 119.8670 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.1460 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.2500 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8680 120.5430 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9050 119.4970 10.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 119.8260 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 121.1550 9.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 121.6850 9.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2040 122.9760 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2790 123.9320 9.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 123.3250 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 122.1770 10.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 121.8300 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.2750 13.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.4830 14.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.9650 14.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2520 119.8180 15.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.7340 13.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1385) 52_2H42_II260802140919497992040a > (1385) CC(C)CCc1ncccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1385) -13.7 > (1385) 428.5 > (1385) 3.96 > (1385) 107.4 > (1385) 0.498 > (1385) 0 > (1385) 13 > (1385) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992163a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 29.3830 118.9180 6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 119.1530 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5110 119.8990 7.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5070 120.2250 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.1690 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.8640 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 119.7970 11.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1060 120.0040 12.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.2810 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1890 120.3740 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 120.6440 11.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.5840 11.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.8830 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.1970 10.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 121.6920 10.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0240 122.9830 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0940 123.9120 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 123.3600 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.2340 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.9190 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.5140 13.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1610 14.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0650 15.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 120.0350 16.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.9450 13.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 121.1510 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 122.2260 6.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6380 121.0510 6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 122.2450 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3230 119.7960 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1386) 52_2H42_II260802140919497992163a > (1386) CCC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)N(C)C > (1386) -13.7 > (1386) 408.46 > (1386) 1.97 > (1386) 114.8 > (1386) 0.667 > (1386) 0 > (1386) 16 > (1386) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497992508a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 29.8870 118.5840 6.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4200 119.4850 7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.4920 8.3450 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6310 120.6670 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5990 122.1730 6.3420 S 0 0 0 0 0 0 0 0 0 0 0 0 30.9280 123.1970 7.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 121.8370 5.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3510 122.6830 6.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0210 121.9160 5.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0790 122.3460 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 124.1930 5.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 120.2990 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 120.0320 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 119.8680 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 119.9600 12.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.2270 12.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 120.4080 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.7260 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 119.6750 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 120.0130 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 121.3540 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 121.8950 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0910 123.1940 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1860 124.1610 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 123.5420 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 122.3810 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 122.0250 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.3820 13.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 119.8840 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.8220 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.7230 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.8140 13.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1387) 52_2H42_II260802140919497992508a > (1387) CCC(CS(=O)(=O)C(C)(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1387) -13.7 > (1387) 457.56 > (1387) 3.02 > (1387) 128.7 > (1387) 0.602 > (1387) 0 > (1387) 14 > (1387) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992862a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.7480 120.6350 5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2090 121.7180 4.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7140 121.9520 4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 120.7500 5.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 120.9360 5.4270 N 0 0 2 0 0 0 0 0 0 0 0 0 31.2740 122.1220 6.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 122.0310 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.7500 8.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8460 120.5130 9.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 120.3540 9.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 120.1500 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1030 11.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.2700 11.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.4890 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6060 120.6930 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 119.5740 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.8220 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.1360 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6190 121.5940 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 122.9100 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.8140 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.3440 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 122.2240 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1460 121.9630 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.2860 12.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 119.8030 14.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 119.8080 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.6720 15.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 119.9180 13.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 119.5980 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9790 119.6910 5.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 5 1 M END > (1388) 52_2H42_II260802140919497992862a > (1388) CCCC[NH+]1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C1 > (1388) -13.7 > (1388) 417.49 > (1388) 2.12 > (1388) 99.0 > (1388) 0.591 > (1388) 1 > (1388) 13 > (1388) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497993718b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1900 123.8630 10.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1330 122.9360 10.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 123.3450 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 122.2100 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4440 121.9160 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8680 120.6310 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 120.3760 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2040 120.1620 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.2170 8.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 120.6060 7.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0090 121.4410 7.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9940 122.8880 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 122.9720 5.8780 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4290 122.9530 5.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 35.2890 123.6910 6.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7100 125.0410 5.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6970 123.9100 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 121.8130 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 121.2210 6.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.8630 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0220 119.8070 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.0250 12.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.2990 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.5500 13.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.1800 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 120.1030 14.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 120.0900 16.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.9800 13.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9030 119.5340 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 119.8130 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 121.1400 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9300 121.6240 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 17 15 1 0 M END > (1389) 52_2H42_II260802140919497993718b > (1389) Nc1nc2cc(-c3c(CC4CCC(OC5CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1389) -13.7 > (1389) 433.51 > (1389) 3.59 > (1389) 103.8 > (1389) 0.637 > (1389) 0 > (1389) 15 > (1389) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802140919497993797a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.8860 118.9090 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0680 119.8940 7.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 119.0380 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.9720 8.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3180 120.6610 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.4690 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 120.1710 11.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 120.0720 12.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 120.2690 11.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.5640 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9510 120.7810 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0350 119.6990 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 119.9620 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 121.2570 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 121.7350 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1520 123.0250 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.9370 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 123.4230 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0890 122.3050 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 122.0230 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.1380 13.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.1650 14.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.7190 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.4050 15.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.7530 13.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2070 122.3870 7.6200 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1000 122.7540 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9840 121.6610 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 120.6870 5.7090 N 0 0 1 0 0 0 0 0 0 0 0 0 32.4370 121.4910 5.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 122.3960 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 6 27 28 1 0 29 28 1 1 29 30 1 0 30 31 1 0 29 2 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 29 1 M END > (1390) 52_2H42_II260802140919497993797a > (1390) CC1(C)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC[NH+]1CC2 > (1390) -13.7 > (1390) 419.51 > (1390) 1.48 > (1390) 99.0 > (1390) 0.584 > (1390) 1 > (1390) 13 > (1390) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994500a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.8260 124.4310 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3260 124.2820 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 122.9970 6.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 122.7660 7.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 121.4040 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.7010 8.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1010 119.4560 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 120.4950 9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 120.2730 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 120.0630 11.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.0740 12.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.2830 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2200 120.4830 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 120.7000 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.5760 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 119.8170 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.1290 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 121.5770 10.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 122.8930 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9690 123.7910 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 123.3370 10.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.2220 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3070 121.9700 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.2390 13.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.3710 14.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 119.9170 14.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.6880 16.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.8440 13.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 120.9020 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3070 119.5020 6.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5390 121.8830 6.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1391) 52_2H42_II260802140919497994500a > (1391) CCn1cc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)n1 > (1391) -13.7 > (1391) 417.47 > (1391) 2.99 > (1391) 112.4 > (1391) 0.528 > (1391) 0 > (1391) 13 > (1391) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497995862a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.2320 124.2920 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1150 123.2960 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.6010 10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 122.4220 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 122.0190 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.7080 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.3460 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 120.1010 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.2090 8.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0780 120.5140 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0980 122.0330 7.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 122.6130 7.3810 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8080 123.7020 6.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3100 123.9150 6.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0890 123.4370 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7730 121.9750 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4630 121.5690 7.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.7760 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 119.6930 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 119.9270 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.2540 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.5490 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.1260 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.0030 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9720 15.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.8600 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 119.6940 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 120.0760 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.4270 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 122.0070 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (1392) 52_2H42_II260802140919497995862a > (1392) Nc1nc2cc(-c3c(OCCC4CCCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (1392) -13.7 > (1392) 409.45 > (1392) 2.65 > (1392) 113.0 > (1392) 0.666 > (1392) 0 > (1392) 13 > (1392) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497997068a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1920 123.7590 9.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 122.8400 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 123.2570 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0910 122.1280 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 121.8460 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 120.5640 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.3270 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2380 120.0880 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 120.1090 8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 120.1760 7.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 120.0260 7.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4850 120.1070 5.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 121.2620 6.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7020 121.4370 6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9900 122.7800 5.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5460 123.9530 6.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 123.6420 7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4420 122.5630 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7940 9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 119.7680 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 120.0170 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.2890 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.5760 13.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.1920 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1480 14.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1720 15.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 120.0080 13.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 119.4620 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 119.7320 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 121.0540 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 121.5280 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 11 9 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 11 1 0 27 21 1 0 18 13 1 0 M END > (1393) 52_2H42_II260802140919497997068a > (1393) Nc1nc2cc(-c3c(C(=O)C4CC45CCCCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1393) -13.7 > (1393) 417.47 > (1393) 3.46 > (1393) 111.6 > (1393) 0.631 > (1393) 0 > (1393) 15 > (1393) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497997356a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.8890 119.9940 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 119.4070 7.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 118.8360 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0940 120.5150 8.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.2470 8.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9940 120.1440 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.8490 10.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.7420 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.9370 12.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2350 12.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.3340 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.6330 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6840 119.6020 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 119.9350 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 121.2510 10.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 121.8050 10.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0790 123.0860 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1810 124.0570 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.4080 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 122.2470 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 121.8880 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.3850 13.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.5680 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 120.0460 14.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 119.8990 16.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.8060 13.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4150 121.2630 7.7500 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2490 122.7370 8.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 123.1580 6.7150 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3690 124.1730 6.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 121.7110 6.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 1 28 29 1 0 29 30 1 1 29 31 1 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (1394) 52_2H42_II260802140919497997356a > (1394) CC(C)[NH2+]C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC(O)C1 > (1394) -13.7 > (1394) 423.5 > (1394) 1.09 > (1394) 131.4 > (1394) 0.486 > (1394) 1 > (1394) 17 > (1394) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497998355b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.6830 124.9610 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 123.7430 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2380 122.8040 6.4900 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2700 122.3460 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6640 120.9960 7.2780 N 0 0 1 0 0 0 0 0 0 0 0 0 30.6600 120.5380 8.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.3650 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 120.1580 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0270 119.9930 11.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 120.0430 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.2530 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.4080 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 120.6250 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8540 119.5180 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 119.7830 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 121.1020 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 121.5810 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 122.8930 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0790 123.8130 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 123.3080 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 122.1770 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3880 121.8970 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.2640 13.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.4040 14.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9610 14.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.7620 15.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.8550 13.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 120.8530 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 120.9550 4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7390 121.5990 5.6620 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8090 121.9560 4.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2390 120.6010 6.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 29 30 1 0 30 31 1 6 30 32 1 0 30 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 5 1 M END > (1395) 52_2H42_II260802140919497998355b > (1395) CCC1C[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1(C)O > (1395) -13.7 > (1395) 437.52 > (1395) 0.88 > (1395) 119.2 > (1395) 0.481 > (1395) 1 > (1395) 14 > (1395) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497998482a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8210 123.9280 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 123.0020 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 123.4040 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 122.2740 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1050 121.9730 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5140 120.6920 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.4340 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.2460 9.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3160 8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1010 121.0380 7.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4370 121.0500 6.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3270 121.6530 6.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 120.4630 5.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 122.4530 7.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 123.5600 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7380 123.0760 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0130 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 119.9620 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.1270 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.3550 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 120.5560 13.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.2260 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1740 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1540 15.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 120.0830 13.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5320 119.6070 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 119.8910 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8140 121.2130 10.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 121.6970 10.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 14 1 0 25 19 1 0 M CHG 1 13 -1 M END > (1396) 52_2H42_II260802140919497998482a > (1396) Nc1nc2cc(-c3c(CC(C(=O)[O-])C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1396) -13.7 > (1396) 392.4 > (1396) 0.63 > (1396) 134.7 > (1396) 0.65 > (1396) -1 > (1396) 16 > (1396) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999045b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.4140 120.2600 9.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 120.6530 9.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 119.7190 9.8510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6800 120.4270 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0420 120.0690 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9660 121.0270 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.6040 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2030 120.4070 9.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.6330 8.2130 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0460 119.4000 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 119.7790 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3310 120.4720 5.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 121.0170 7.2050 N 0 0 1 0 0 0 0 0 0 0 0 0 32.1080 122.4870 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5110 122.7680 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6100 121.8160 7.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5730 123.0200 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3290 123.9220 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5370 119.9920 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0490 119.7930 11.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.9950 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9100 120.3960 12.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 120.6550 13.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.1450 14.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 119.9280 14.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.8020 15.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 119.8170 13.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5550 122.4270 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2620 122.7580 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 121.7690 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0080 121.8990 10.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 15 1 0 27 21 1 0 M CHG 1 13 1 M END > (1397) 52_2H42_II260802140919497999045b > (1397) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1397) -13.7 > (1397) 419.51 > (1397) 1.83 > (1397) 99.0 > (1397) 0.599 > (1397) 1 > (1397) 11 > (1397) A:H613;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021428031315105527a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.9770 121.9560 15.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7520 120.6810 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.0180 14.6280 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8800 120.7640 13.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.5180 12.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.8530 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.6660 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.9030 8.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 121.5120 7.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3360 121.5540 6.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 120.9830 7.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5650 120.6010 8.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.9880 9.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1700 120.1780 8.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 119.9330 7.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 120.8990 6.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.1940 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.8470 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9860 119.2840 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6980 119.8570 9.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2650 120.3530 8.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9280 120.9540 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2260 120.6180 6.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6020 119.6250 5.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8610 119.6210 4.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8790 120.5550 4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1100 121.2210 5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 122.3280 6.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.0120 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.7240 13.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.8160 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.6450 15.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (1398) 52_2H42_II2608021428031315105527a > (1398) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#CCn3cncc3C)c2NC1=O > (1398) -13.7 > (1398) 431.52 > (1398) 1.49 > (1398) 90.6 > (1398) 0.613 > (1398) 1 > (1398) 12 > (1398) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315121309b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4000 122.3950 15.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.9900 15.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.2350 14.2540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8960 120.8100 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.4250 11.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.6190 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.3070 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.6960 8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 121.6290 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3850 121.8500 6.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 121.1090 6.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6370 120.3120 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.3530 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 119.7790 8.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 120.2120 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0090 121.3370 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7330 119.7540 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.6740 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0040 119.4200 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4670 119.9760 9.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 121.2790 8.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6690 122.0440 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4060 123.2850 7.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6470 121.3200 7.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0020 120.0130 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4500 119.3230 8.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0030 119.5460 6.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1430 120.6480 5.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4460 121.8320 6.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.9890 11.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.9580 13.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 120.1920 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 120.2590 15.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 29 24 1 0 M CHG 2 14 1 23 -1 M END > (1399) 52_2H42_II2608021428031315121309b > (1399) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Cc3cc([O-])c4c(c3)OCO4)c2NC1=O > (1399) -13.7 > (1399) 448.48 > (1399) 1.13 > (1399) 114.3 > (1399) 0.619 > (1399) 0 > (1399) 13 > (1399) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315127458a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6590 122.4460 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 121.0370 16.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.2770 15.2520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7400 120.8750 14.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.5360 12.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2460 120.7350 11.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6000 120.4410 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.4520 9.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 120.6510 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 120.9540 7.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 121.0640 8.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2740 120.5340 9.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 120.3990 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 121.6120 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 121.9110 9.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 121.9800 8.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 119.9740 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 119.7820 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2060 119.3660 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 120.1910 9.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 119.8950 9.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6100 120.6610 8.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6510 118.6830 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0490 117.8230 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8160 118.1350 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2420 117.1200 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2250 116.0150 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0010 114.8430 12.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1560 116.3250 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 120.0670 12.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9120 13.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.0980 15.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 120.0310 15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 3 14 1 22 -1 29 -1 M END > (1400) 52_2H42_II2608021428031315127458a > (1400) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cc([O-])ccc3CC(=O)[O-])c2NC1=O > (1400) -13.7 > (1400) 447.47 > (1400) -0.23 > (1400) 135.9 > (1400) 0.555 > (1400) -1 > (1400) 16 > (1400) A:HOH86;A:H613;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315131953b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0430 122.4020 15.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 121.0070 16.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.2510 15.0310 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6350 120.7920 13.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.4070 12.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6020 120.4740 11.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.1690 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5110 120.2450 9.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 119.9160 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9770 120.1550 6.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9580 120.6240 7.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 120.7310 8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2280 121.2730 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 122.0410 9.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6410 121.3090 7.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 121.0790 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5820 119.7900 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 119.7250 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8230 119.3240 11.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 34.3400 119.6860 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6380 120.1150 12.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0320 117.8610 11.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5350 117.4180 13.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6960 116.0930 13.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3560 115.1800 12.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8580 115.5920 11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5180 114.8060 10.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3240 113.4000 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6940 116.9250 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 120.0400 12.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 120.0500 13.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7160 120.2810 15.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 120.4090 16.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 1 0 26 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1401) 52_2H42_II2608021428031315131953b > (1401) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)(O)c3cccc(OC)c3)c2NC1=O > (1401) -13.7 > (1401) 449.53 > (1401) 2.0 > (1401) 102.2 > (1401) 0.553 > (1401) 1 > (1401) 18 > (1401) A:HOH86;A:Y612;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315136861a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.5770 123.2630 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7040 122.5590 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 121.4050 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0980 121.2450 8.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 120.0260 9.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 119.4950 10.7070 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9320 117.9690 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.9150 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 120.1620 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.6230 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5180 120.9120 8.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 121.3870 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9640 121.5710 6.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8790 121.2350 7.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 120.8280 8.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 120.4710 9.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 120.1960 8.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4770 121.2290 7.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5720 121.2590 6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6720 120.8210 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.5840 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 120.1440 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9950 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 120.1140 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 120.0580 15.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 120.2120 14.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7710 120.8890 15.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4440 122.3610 15.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.8870 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3060 119.4020 8.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5570 120.2410 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5120 119.8360 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 5 30 2 0 30 31 1 0 31 32 1 0 31 3 2 0 22 8 1 0 15 11 2 0 29 21 1 0 19 14 1 0 M CHG 1 17 1 M END > (1402) 52_2H42_II2608021428031315136861a > (1402) C=Cc1[nH]c(C(C)c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)nc1C > (1402) -13.7 > (1402) 433.54 > (1402) 2.56 > (1402) 101.4 > (1402) 0.576 > (1402) 1 > (1402) 12 > (1402) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131517301a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4230 122.4910 15.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 121.0170 15.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.2940 14.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7290 120.9330 13.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.6140 12.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6680 120.8830 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 120.6250 9.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6820 121.0330 8.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 121.9360 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1490 122.1360 6.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 121.3720 7.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4190 120.6300 8.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4470 119.6680 8.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 120.0970 8.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8700 120.4200 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 121.5230 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5490 120.0700 9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.9140 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7830 119.5130 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2970 119.8400 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6590 120.0770 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0220 120.3700 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3800 119.7040 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6730 120.0620 4.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 119.3280 3.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6560 121.0200 4.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2490 121.6310 5.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9800 121.3270 6.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 120.1460 12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.9700 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 120.1240 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.0410 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1403) 52_2H42_II260802142803131517301a > (1403) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3cc(N)ccn3)c2NC1=O > (1403) -13.7 > (1403) 429.5 > (1403) 1.31 > (1403) 111.7 > (1403) 0.544 > (1403) 1 > (1403) 13 > (1403) A:HOH86;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131533643b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.3120 114.2710 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8360 115.5170 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6870 116.7550 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9290 117.9410 10.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3830 118.9950 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3280 119.8710 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2510 119.2600 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.7800 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.0550 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 120.5870 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9400 120.8610 8.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2820 120.9360 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 121.1700 6.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2030 121.2280 7.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 121.0500 8.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5650 121.0320 10.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2760 121.6440 9.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 121.1550 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8650 121.5220 7.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3110 120.8680 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.5740 12.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3870 120.0320 12.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.8040 13.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7050 119.9930 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.8810 15.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.2300 14.7850 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8010 121.0170 16.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2810 122.4180 15.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5860 120.9110 13.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6380 118.0670 11.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 7 30 2 0 30 4 1 0 22 8 1 0 15 11 2 0 29 21 1 0 19 14 1 0 M CHG 1 17 1 M END > (1404) 52_2H42_II260802142803131533643b > (1404) C=CCn1ccc(-c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)n1 > (1404) -13.7 > (1404) 405.48 > (1404) 1.79 > (1404) 90.6 > (1404) 0.633 > (1404) 1 > (1404) 14 > (1404) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131543376a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 35.3120 113.2980 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5150 114.4450 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3860 115.5000 11.9220 C 0 0 1 0 0 0 0 0 0 0 0 0 35.8190 116.4300 10.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0450 117.5510 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2680 118.2960 9.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5460 119.4690 9.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7640 120.2500 8.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9130 120.9630 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7240 121.5880 6.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4720 121.2690 6.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8290 120.4900 7.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.0790 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7440 120.9360 5.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 121.1310 4.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8780 121.8370 5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6180 119.9030 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 119.1720 11.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.6760 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2120 120.1180 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.5930 13.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1340 120.9230 12.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.6200 14.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7490 121.1060 15.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 122.4320 16.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4660 120.0480 16.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.1160 14.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 120.0240 15.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.6810 13.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1220 117.9830 11.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9780 117.2470 12.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6640 116.0860 13.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6240 115.5300 14.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 23 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1405) 52_2H42_II260802142803131543376a > (1405) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cc(=O)n(C(C)C)c(=O)[nH]3)c2NC1=O > (1405) -13.7 > (1405) 451.51 > (1405) 0.83 > (1405) 127.6 > (1405) 0.542 > (1405) 1 > (1405) 18 > (1405) A:HOH86;A:Y612;A:S663;A:I665;A:L765;A:A767;A:I768;A:I778;A:A779;A:V782;A:A783;A:F786;A:F787;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131547084a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8240 122.2570 15.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 120.7380 15.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.0410 14.7160 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8770 120.7490 13.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.4010 12.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.6760 11.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4280 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.7450 8.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 121.4600 7.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1740 121.5710 6.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 120.9270 7.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 120.4310 8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3350 119.7270 9.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9760 120.0170 8.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9230 119.8990 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 120.9050 6.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 119.8810 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.6000 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8100 119.0420 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5540 119.6700 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1560 120.1980 9.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8640 120.8310 7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5200 122.1250 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2110 122.7250 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8720 123.9630 6.1130 F 0 0 0 0 0 0 0 0 0 0 0 0 37.2370 122.0630 5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5750 120.7740 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8360 119.9310 5.4220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.8950 120.1530 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.8810 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.7130 13.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.9300 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5730 119.9440 15.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1406) 52_2H42_II260802142803131547084a > (1406) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3cc(F)cc(Cl)c3)c2NC1=O > (1406) -13.7 > (1406) 465.94 > (1406) 3.12 > (1406) 72.8 > (1406) 0.584 > (1406) 1 > (1406) 11 > (1406) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131553815a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7780 122.1620 15.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7170 120.6400 15.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.0180 14.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6710 120.7220 13.3640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.5410 12.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5910 120.8540 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.7200 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4200 121.0340 8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 121.5610 7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8860 121.6800 6.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 121.2120 7.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0690 120.8070 8.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 120.2100 9.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6520 120.5170 8.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5580 120.3000 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5210 121.2190 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 120.3050 9.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 120.0340 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 119.6080 10.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8950 118.1340 11.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3130 119.9650 9.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7670 119.0100 8.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2590 119.3980 7.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3120 120.7490 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8570 121.1240 5.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8620 121.7240 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9040 123.1900 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3710 121.3210 8.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6710 120.1370 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.8900 13.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7760 119.9340 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8130 15.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1407) 52_2H42_II260802142803131553815a > (1407) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)c3ccc(C)c(C)c3)c2NC1=O > (1407) -13.7 > (1407) 431.56 > (1407) 3.51 > (1407) 72.8 > (1407) 0.664 > (1407) 1 > (1407) 11 > (1407) A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131558806a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3630 122.2300 15.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.9780 16.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.1840 14.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0720 120.9510 13.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.5230 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.8860 11.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.5380 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6030 120.9000 8.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 121.3340 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0430 121.5440 6.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 121.2570 7.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 120.8360 8.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1460 120.4370 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 120.1390 8.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5540 121.1950 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 121.2880 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5650 119.8380 9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 119.4960 11.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5810 118.8220 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6990 119.1480 10.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8780 120.3040 9.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6850 118.2550 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2290 117.3550 11.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9010 116.2490 11.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3020 115.4410 12.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9050 115.8160 12.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2420 116.8340 12.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9210 117.6410 11.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 119.8260 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.4990 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.7460 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.5380 15.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 2 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1408) 52_2H42_II260802142803131558806a > (1408) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3c(C)nn4cccnc34)c2NC1=O > (1408) -13.7 > (1408) 430.49 > (1408) 1.75 > (1408) 102.9 > (1408) 0.516 > (1408) 1 > (1408) 15 > (1408) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131576035a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9370 122.3520 16.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 120.8430 16.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.0780 15.0760 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9670 120.8180 13.9400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.4090 12.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.7580 11.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.4500 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6410 120.8680 9.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 121.4970 7.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1640 121.6620 7.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0870 121.1130 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 120.6270 8.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2350 119.9480 9.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 120.1890 9.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 120.0670 7.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 121.0990 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5600 119.7700 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 119.4390 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5840 118.7940 11.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6640 119.4090 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7200 118.5340 10.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3560 117.3660 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1060 116.2100 11.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4760 115.1600 12.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1450 115.2670 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4060 113.9720 13.4910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.4090 116.4220 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 116.5090 12.7370 F 0 0 0 0 0 0 0 0 0 0 0 0 34.0180 117.4990 11.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 119.7670 12.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4760 119.5430 13.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.8060 15.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7300 16.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 29 22 1 0 M CHG 1 14 1 M END > (1409) 52_2H42_II260802142803131576035a > (1409) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3c[nH]c4ccc(Cl)c(F)c34)c2NC1=O > (1409) -13.7 > (1409) 466.92 > (1409) 3.68 > (1409) 88.5 > (1409) 0.43 > (1409) 1 > (1409) 15 > (1409) A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823302831a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3250 122.3730 15.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.9850 16.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.1610 14.9220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8990 120.8220 13.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.5390 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.9190 11.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.6930 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 121.0730 8.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 121.9520 7.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 122.0520 6.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 121.2380 7.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9560 120.6570 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9590 119.7570 9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 119.9200 8.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 119.9390 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5620 121.1140 6.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 120.1030 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 119.8420 9.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4220 119.4280 9.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1160 120.7740 8.6020 C 0 0 1 0 0 0 0 0 0 0 0 0 34.5530 120.9930 7.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3580 120.0370 6.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7850 120.1910 5.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4480 121.2690 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6260 122.2470 5.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1800 122.1080 6.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3780 123.0570 6.9190 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.7290 11.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9450 12.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 119.6020 13.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 119.7770 15.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.5490 16.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 6 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 20 18 1 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1410) 52_2H42_II260802143321823302831a > (1410) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC3c3ncccc3F)cc2NC1=O > (1410) -13.7 > (1410) 434.5 > (1410) 2.54 > (1410) 85.7 > (1410) 0.661 > (1410) 1 > (1410) 14 > (1410) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823303105b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.6810 122.4160 15.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.9290 15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.1310 14.7500 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8870 120.7750 13.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.4860 12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.8230 11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 120.6000 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 121.0090 8.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 122.0350 7.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5020 122.1810 6.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5670 121.2650 7.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.5340 8.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8500 119.4900 8.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.8030 8.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 120.0360 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3530 121.2350 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0570 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 119.7790 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 119.3090 7.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2280 120.0290 8.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7650 120.9990 7.8050 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0030 122.3050 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6860 122.9330 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0860 122.4210 5.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1950 121.3680 5.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9090 120.3350 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.7280 11.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.9440 12.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.6560 13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.8220 14.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.6450 15.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 21 20 1 1 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1411) 52_2H42_II260802143321823303105b > (1411) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)CC3C=CCCC3)cc2NC1=O > (1411) -13.7 > (1411) 421.52 > (1411) 2.67 > (1411) 89.8 > (1411) 0.574 > (1411) 1 > (1411) 11 > (1411) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823308060a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.3860 122.3720 15.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 120.9050 16.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.1630 14.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8550 120.8930 13.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.5860 12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 120.9180 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.6730 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.9920 8.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 121.8940 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3310 121.9530 6.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3960 121.1050 7.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.5020 8.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.5470 9.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.7830 8.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 119.8470 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1300 121.0060 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 120.1300 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.8790 8.8120 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7980 118.4480 8.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1690 120.4960 8.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1290 119.4370 8.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 121.4730 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9040 121.0890 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0210 121.9970 5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5470 123.3010 5.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 123.6900 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 125.2930 6.8590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.8450 122.7880 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 119.7940 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 120.0240 12.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7390 13.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 119.9190 14.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.7940 16.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 6 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1412) 52_2H42_II260802143321823308060a > (1412) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(O)C(O)c3cccc(Cl)c3)cc2NC1=O > (1412) -13.7 > (1412) 469.95 > (1412) 2.16 > (1412) 113.2 > (1412) 0.457 > (1412) 1 > (1412) 15 > (1412) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233104705a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.3960 122.8640 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 122.4750 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 121.4360 8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0320 121.8230 7.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0810 120.9110 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6860 121.4170 7.4490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.8370 119.5970 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5320 119.1930 8.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4550 120.0980 8.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 119.5840 8.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5090 119.9630 10.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.7210 11.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 120.0360 12.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.5790 12.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7130 120.8150 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.5070 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3570 120.7730 9.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6830 121.1540 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5960 121.3210 7.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5850 121.0500 7.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 120.6980 9.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 120.3780 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6530 120.0730 9.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2380 121.0680 8.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 121.0610 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.9690 13.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.2930 14.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0990 121.0620 16.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 122.0880 15.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 120.1120 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 120.1030 15.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5510 119.8590 13.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 1 28 29 1 0 27 30 1 0 30 31 2 0 30 32 1 0 9 3 1 0 16 11 1 0 21 17 2 0 32 13 1 0 25 20 1 0 M CHG 1 23 1 M END > (1413) 52_2H42_II2608021433218233104705a > (1413) CCc1cc(Cl)ccc1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (1413) -13.7 > (1413) 451.98 > (1413) 3.54 > (1413) 72.8 > (1413) 0.623 > (1413) 1 > (1413) 18 > (1413) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823310695a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9380 122.1570 15.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.9870 16.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.2550 14.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6340 120.8220 13.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.5540 12.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 120.7600 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9330 120.5680 10.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 120.8100 9.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4390 121.1400 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 121.2960 6.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3380 121.0730 7.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 120.7980 9.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 120.5590 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3590 121.0760 9.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 120.6730 8.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.2440 7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2660 120.1390 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7960 119.9900 8.7550 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1260 120.2890 8.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1720 119.4000 8.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5110 119.7620 8.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8200 121.0060 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7680 121.8510 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4370 121.5180 8.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 122.6050 7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4180 123.7190 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8180 123.1830 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8490 123.7530 6.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 119.9640 11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5450 120.1660 12.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.0260 13.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 120.1680 14.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.1420 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1414) 52_2H42_II260802143321823310695a > (1414) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cccc4c3CCC4=O)cc2NC1=O > (1414) -13.7 > (1414) 445.5 > (1414) 2.66 > (1414) 99.1 > (1414) 0.643 > (1414) 1 > (1414) 16 > (1414) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233107180a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 38.4290 120.8210 6.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2050 120.8350 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3800 122.0200 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 122.1070 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0070 121.0620 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6140 120.7990 8.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.9290 9.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.1080 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8600 11.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7520 120.0620 12.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.5270 12.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.8070 11.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.6040 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 120.8930 9.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 121.7420 7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2200 121.7560 6.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 120.9600 7.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5100 120.3710 8.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 119.4150 9.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 119.8200 8.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 120.7660 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 120.7760 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7370 120.8080 13.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.0910 14.9750 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5570 120.7510 16.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2020 122.2160 15.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 119.9940 15.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.9510 16.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.8560 13.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 119.1560 8.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 119.4490 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3780 120.5130 6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4060 121.0070 5.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 1 25 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 7 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 32 5 1 0 13 8 1 0 18 14 2 0 29 10 1 0 22 17 1 0 M CHG 2 20 1 33 -1 M END > (1415) 52_2H42_II2608021433218233107180a > (1415) C=CC=Cc1nc(-c2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)ncc1[O-] > (1415) -13.7 > (1415) 444.5 > (1415) 1.47 > (1415) 121.6 > (1415) 0.575 > (1415) 0 > (1415) 15 > (1415) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233110949a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5150 122.4080 15.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.9500 16.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 120.1480 14.7940 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7720 120.7510 13.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.5010 12.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.7870 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5870 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7390 120.8150 8.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 121.4270 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0920 121.4630 6.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0860 120.8830 7.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4080 120.4800 8.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4260 119.8180 9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 120.0930 9.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8670 119.8790 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 120.8260 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 120.1620 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 119.9530 8.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9370 120.2810 8.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1310 121.5340 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0440 122.3410 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2160 123.4830 6.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5000 123.8400 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9200 124.9440 5.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2730 124.9400 5.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0520 123.6140 5.9120 S 0 0 0 0 0 0 0 0 0 0 0 0 35.5790 123.0240 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4130 121.8740 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 119.8330 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7830 120.0190 12.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7490 13.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 119.8910 14.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7330 15.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1416) 52_2H42_II2608021433218233110949a > (1416) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(NCc3ccc4ccsc4c3)cc2NC1=O > (1416) -13.7 > (1416) 460.58 > (1416) 3.56 > (1416) 84.8 > (1416) 0.425 > (1416) 1 > (1416) 13 > (1416) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233111329a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3170 122.5700 15.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6640 121.1230 15.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.3490 14.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7570 120.9690 13.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.6390 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.8930 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.6420 9.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.9500 8.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 121.7250 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3530 121.7940 6.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3620 121.0350 7.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6060 120.5090 8.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6160 119.6560 9.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 119.8340 8.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.7930 6.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1190 120.9220 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 120.1220 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 119.8440 8.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7400 120.9120 8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1980 120.9620 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8760 119.9960 6.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5120 120.3260 4.5400 S 0 0 0 0 0 0 0 0 0 0 0 0 35.2670 121.7740 5.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0430 122.6570 4.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5880 123.7910 4.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3670 124.0450 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5950 123.1660 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0240 122.0040 6.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8830 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 120.1370 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.9350 13.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 120.1270 14.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.0420 15.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1417) 52_2H42_II2608021433218233111329a > (1417) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3csc4ccccc34)cc2NC1=O > (1417) -13.7 > (1417) 459.6 > (1417) 3.74 > (1417) 72.8 > (1417) 0.478 > (1417) 1 > (1417) 14 > (1417) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233112901a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7740 121.9600 15.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 120.8080 15.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.1630 14.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7520 120.6860 13.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.5090 11.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.6480 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.5490 9.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7270 120.7740 8.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 121.3520 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0540 121.4390 6.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0350 120.9390 6.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 120.4580 8.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4110 119.7830 9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 120.0670 8.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 120.0260 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 121.0220 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 120.2940 9.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.0960 8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7110 121.1640 7.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2670 122.4700 7.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1670 123.4660 7.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5230 123.1690 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0300 121.8750 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5970 121.5830 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4640 122.4430 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2550 121.4640 5.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 38.0410 120.4590 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0800 120.8790 7.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 120.1600 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 120.2720 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 120.1850 13.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.2380 14.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 120.2640 15.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 24 1 0 M CHG 1 14 1 M END > (1418) 52_2H42_II2608021433218233112901a > (1418) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc(C4COC4)c3)cc2NC1=O > (1418) -13.7 > (1418) 445.54 > (1418) 2.44 > (1418) 82.0 > (1418) 0.632 > (1418) 1 > (1418) 14 > (1418) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233115109b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4770 122.4250 15.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6020 120.9190 16.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.2090 14.8070 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6680 120.7860 13.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.4580 12.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6440 120.5900 11.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.3290 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5780 120.6290 8.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 121.4960 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 121.6530 6.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8240 120.9670 7.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 120.1970 8.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3890 119.2990 9.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 119.8520 9.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5050 120.2790 8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 121.2840 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6510 119.9250 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.5060 8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7330 120.1010 8.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8390 121.3820 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 122.2480 7.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1030 121.9110 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2540 121.2030 7.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5400 121.6010 7.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 37.7220 122.5720 6.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1330 119.9720 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9040 119.3740 8.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8950 118.2790 9.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 119.8370 11.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 120.0990 12.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.0540 13.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 120.2490 14.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.3510 15.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (1419) 52_2H42_II2608021433218233115109b > (1419) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c(C)cc(OC)cc3[O-])cc2NC1=O > (1419) -13.7 > (1419) 448.52 > (1419) 1.72 > (1419) 105.1 > (1419) 0.618 > (1419) 0 > (1419) 14 > (1419) A:HOH86;A:Y612;A:N661;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233117532a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3230 122.4120 15.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6660 120.9760 16.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.1610 15.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7730 120.7580 13.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.4580 12.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.7320 11.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.4960 10.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.8220 9.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 121.6150 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5970 121.7430 6.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 121.0350 7.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.4990 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5840 119.7430 9.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 120.1270 8.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 120.0360 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3370 121.0110 6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.0060 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.6970 9.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 119.0850 8.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2290 120.1480 9.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5510 120.9500 7.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0210 122.2320 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2230 122.9260 6.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0040 122.3790 5.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0360 122.9880 4.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5360 121.1010 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3340 120.4020 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.7270 11.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 119.9580 12.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.7260 14.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 119.9050 15.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.7790 16.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1420) 52_2H42_II2608021433218233117532a > (1420) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)Cc3ccc(N)cc3)cc2NC1=O > (1420) -13.7 > (1420) 432.5 > (1420) 1.74 > (1420) 115.8 > (1420) 0.42 > (1420) 1 > (1420) 14 > (1420) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233118116b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4450 122.2060 15.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 120.7180 15.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.0440 14.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8170 120.8000 13.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.5250 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.8780 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.6900 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 121.0870 8.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 121.8970 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 122.0650 6.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 121.3560 6.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.7240 8.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 119.8910 8.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 120.2250 8.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 120.3280 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0530 121.4120 6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.1450 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.9220 8.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7770 120.9570 8.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4530 122.2860 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4470 123.1870 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7870 122.7900 7.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7760 123.5410 6.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3250 124.7750 6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1130 121.4840 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1240 120.5810 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 119.8000 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 119.9890 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.6910 13.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 119.8160 14.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 119.6670 15.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1421) 52_2H42_II2608021433218233118116b > (1421) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(NC)cc3)cc2NC1=O > (1421) -13.7 > (1421) 418.52 > (1421) 2.37 > (1421) 84.8 > (1421) 0.594 > (1421) 1 > (1421) 13 > (1421) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021433218233119253a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.1390 122.3070 15.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 120.9660 15.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.2200 14.6570 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8110 120.9050 13.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.5770 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.8430 11.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.5840 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6950 120.7690 8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0520 121.3630 7.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0270 121.4090 6.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0050 120.9330 7.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 120.3830 8.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4060 119.6830 9.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 120.2370 9.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6560 120.3260 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6360 121.1690 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 120.0800 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.7850 8.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5910 120.8530 8.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 122.1510 7.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9610 123.1900 7.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3220 122.9590 7.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8130 121.6880 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9930 120.5880 8.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5270 119.4480 8.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.7920 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 120.0470 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.8080 13.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.9940 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.8900 15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 3 1 0 27 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (1422) 52_2H42_II2608021433218233119253a > (1422) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccccc3[O-])cc2NC1=O > (1422) -13.7 > (1422) 404.47 > (1422) 1.4 > (1422) 95.8 > (1422) 0.687 > (1422) 0 > (1422) 12 > (1422) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233119652a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 36.7610 123.5740 5.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3080 123.6570 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4170 122.4830 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0590 122.7500 7.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1350 121.8700 7.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4470 120.6310 8.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 119.6220 8.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6810 119.9550 10.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.6970 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7450 119.9990 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.5810 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.8700 11.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.5680 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6070 120.8810 8.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0190 121.4180 7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0140 121.5050 6.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9430 121.1930 7.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2640 120.6010 8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2390 119.9440 9.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 119.8030 8.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5600 121.0410 8.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 121.3250 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.9610 13.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3450 120.2740 14.8540 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9060 121.0590 16.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 122.5590 15.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 119.9960 14.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5140 119.8930 15.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.7630 13.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8820 120.2190 8.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1760 119.0420 8.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9470 121.2810 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1590 120.9120 7.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 1 25 26 1 0 24 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 3 2 0 13 8 1 0 18 14 2 0 29 10 1 0 22 17 1 0 M CHG 2 20 1 33 -1 M END > (1423) 52_2H42_II2608021433218233119652a > (1423) CCc1[nH]cc(Cc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c(=O)c1[O-] > (1423) -13.7 > (1423) 449.51 > (1423) 0.65 > (1423) 128.7 > (1423) 0.527 > (1423) 0 > (1423) 14 > (1423) A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233121438a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0930 122.1200 16.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6230 120.6980 16.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.0670 14.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7910 120.8020 13.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5630 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.8570 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.7010 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7700 120.9830 8.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 121.2940 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2690 121.4170 6.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.1870 7.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 120.8530 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2960 120.4800 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 120.1350 8.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7530 121.1510 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 121.1790 6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 120.2470 10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 120.0870 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1630 120.6130 8.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6080 121.2780 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2880 122.6280 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7740 123.2990 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3890 124.7280 6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5770 122.7010 5.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7730 121.3700 5.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3040 120.6070 6.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5850 119.1330 6.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 119.9630 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 120.1170 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8820 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 119.9820 14.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.9190 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1424) 52_2H42_II2608021433218233121438a > (1424) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(C)ncc3C)cc2NC1=O > (1424) -13.7 > (1424) 432.55 > (1424) 2.53 > (1424) 85.7 > (1424) 0.649 > (1424) 1 > (1424) 13 > (1424) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233125343a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6200 122.2920 15.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6990 120.7750 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.1200 14.7430 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9350 120.8990 13.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.6250 12.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.9740 11.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.7780 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 121.0630 8.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 121.9550 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5590 122.0140 6.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 121.1990 7.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8420 120.5250 8.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8810 119.4990 8.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.8150 8.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 120.0230 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3140 121.1890 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.2220 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 120.0950 8.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.3170 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.4890 6.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7210 120.5480 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 121.0240 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4040 122.3260 4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7760 123.1630 5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8480 124.4290 5.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 122.5310 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2480 121.3100 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9030 120.9840 8.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.8940 11.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0900 12.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.8050 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 119.9350 14.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8160 15.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 2 14 1 25 -1 M END > (1425) 52_2H42_II2608021433218233125343a > (1425) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cnc4ccc([O-])cc4c3)cc2NC1=O > (1425) -13.7 > (1425) 441.49 > (1425) 2.03 > (1425) 108.7 > (1425) 0.506 > (1425) 0 > (1425) 13 > (1425) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233127944a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8200 122.3920 15.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6230 120.8820 16.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.1240 14.8820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7820 120.7510 13.6790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.4690 12.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9850 120.7480 11.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.5420 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 120.8270 8.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 121.5500 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5520 121.6700 6.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5080 121.0070 7.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 120.4140 8.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 119.5750 9.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 120.0620 8.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 120.1420 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2120 121.1080 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.0390 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 119.8160 9.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0170 120.8710 8.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 120.9720 7.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5940 119.8170 6.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8740 119.8330 5.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8900 121.1220 4.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1670 121.2010 3.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5900 122.2190 5.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3290 122.2240 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1410 123.2940 7.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7800 11.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 119.9880 12.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7570 13.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 119.9090 15.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.7940 16.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1426) 52_2H42_II2608021433218233127944a > (1426) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ccc(=O)[nH]c3=O)cc2NC1=O > (1426) -13.7 > (1426) 437.48 > (1426) -0.17 > (1426) 127.6 > (1426) 0.511 > (1426) 1 > (1426) 12 > (1426) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233134205a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9030 122.4720 15.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 121.7810 16.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.3100 15.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3450 120.0830 14.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.1610 13.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0360 120.2680 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5310 120.3070 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 120.3310 9.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 119.4030 8.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1710 119.7180 8.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 120.8430 8.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 121.3060 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3130 122.5430 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 122.6370 10.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 122.5810 9.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3900 121.2980 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.2440 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4820 120.3000 9.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5690 121.6970 8.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6770 122.5190 8.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 121.9300 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 123.0590 7.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 123.0440 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6150 121.9190 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0710 120.7880 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7250 120.8210 8.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.7830 9.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3620 118.6880 9.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 120.1140 11.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2830 120.0810 13.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 119.9310 14.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7180 119.9400 15.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 119.7260 16.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 26 21 1 0 M CHG 1 14 1 M END > (1427) 52_2H42_II2608021433218233134205a > (1427) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3C(=O)c4ccccc4C3=O)cc2NC1=O > (1427) -13.7 > (1427) 443.48 > (1427) 1.9 > (1427) 106.9 > (1427) 0.602 > (1427) 1 > (1427) 14 > (1427) A:HOH86;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233135679a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0460 122.0400 16.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4550 120.7070 15.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.0840 14.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8100 120.8540 13.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.5990 12.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.9250 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 120.7620 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 121.1680 8.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 122.1260 7.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7150 122.2090 6.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 121.2930 7.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0380 120.6220 8.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 119.5680 8.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6960 119.8270 8.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 120.9460 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 121.1320 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.2580 10.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 120.0290 8.7900 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9270 118.8120 9.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8540 121.2710 8.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2000 121.3190 6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0660 122.3100 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3870 122.3750 5.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8440 121.4500 4.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9550 120.4720 4.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5690 119.4200 3.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6680 120.3880 6.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.9410 11.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1120 12.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8500 13.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6970 119.9580 14.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.8760 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1428) 52_2H42_II2608021433218233135679a > (1428) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(C)Cc3cccc(N)c3)cc2NC1=O > (1428) -13.7 > (1428) 432.55 > (1428) 2.66 > (1428) 98.8 > (1428) 0.54 > (1428) 1 > (1428) 15 > (1428) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233136577a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.1240 122.7290 15.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 121.2470 16.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.4210 14.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9480 121.0560 13.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.6400 12.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.8760 11.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.5310 10.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.8700 8.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 121.7360 7.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6100 121.8440 6.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5830 121.1370 7.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8980 120.4160 8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9210 119.4920 9.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 119.8140 8.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 120.1440 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2510 121.2790 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 119.9430 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 119.4650 9.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9710 120.3460 8.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7740 121.6940 8.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7520 122.4800 7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4810 123.6180 7.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0210 121.8860 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2820 120.5810 7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2520 119.8200 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5030 118.5530 8.7310 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 119.7240 11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 120.0720 12.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.8900 13.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 120.1620 15.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 120.1040 16.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 22 -1 M END > (1429) 52_2H42_II2608021433218233136577a > (1429) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc([O-])ccc3F)cc2NC1=O > (1429) -13.7 > (1429) 422.46 > (1429) 1.54 > (1429) 95.8 > (1429) 0.667 > (1429) 0 > (1429) 14 > (1429) A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233136902a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.1100 122.3140 16.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 120.8320 16.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.0690 15.0150 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9080 120.7940 13.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.4130 12.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0290 120.7390 11.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.4420 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.8670 9.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 121.6360 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6750 121.7540 7.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 121.0480 7.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8030 120.4890 8.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 119.6470 9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.8480 8.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5350 119.8420 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4220 120.9790 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.8010 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 119.4190 9.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0010 120.2590 8.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4850 120.2390 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 120.0350 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8480 119.9520 5.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1460 120.0710 4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1540 120.2740 5.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8250 120.4100 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8670 120.4960 7.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.5050 11.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.8040 12.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.5390 13.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 119.7620 15.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.6350 16.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1430) 52_2H42_II2608021433218233136902a > (1430) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cnccc3N)cc2NC1=O > (1430) -13.7 > (1430) 419.51 > (1430) 1.5 > (1430) 111.7 > (1430) 0.58 > (1430) 1 > (1430) 14 > (1430) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233137910a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.9240 122.3170 15.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 121.8160 15.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.3340 14.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3590 120.1630 13.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.1230 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0910 120.2520 11.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5990 120.1870 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.2590 9.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5290 119.5300 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4070 119.8340 7.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 120.7040 8.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 121.0910 9.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0600 122.1020 10.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 122.0140 10.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9040 122.0970 8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3720 120.9850 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 119.9830 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5880 120.0110 8.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 121.2710 8.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5930 122.4100 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 123.6040 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6100 123.6770 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3630 122.5590 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6990 122.6610 7.7180 F 0 0 0 0 0 0 0 0 0 0 0 0 33.7540 121.3530 8.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6270 120.2010 8.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8480 119.8770 9.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0750 119.4720 7.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8210 119.8540 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3040 119.9170 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 119.7450 13.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 119.8420 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.6180 15.6970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 26 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (1431) 52_2H42_II2608021433218233137910a > (1431) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc(F)c3C(=O)[O-])cc2NC1=O > (1431) -13.7 > (1431) 450.47 > (1431) 0.83 > (1431) 112.9 > (1431) 0.598 > (1431) 0 > (1431) 14 > (1431) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823315984a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.6880 122.3890 15.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.9060 15.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1780 14.5770 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8510 120.7920 13.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.4810 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 120.6650 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.4140 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3890 120.4400 8.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7620 120.6440 7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.7900 6.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7010 120.8980 7.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9980 120.4210 8.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 120.1740 9.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5580 120.2170 8.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4190 121.4490 8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 121.3980 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6620 120.0080 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.9830 8.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4680 120.8760 8.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1340 122.0850 7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1340 122.8610 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8110 124.1690 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4400 122.3420 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8140 121.1110 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9610 120.5840 7.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 120.4690 8.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8420 10.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 120.0620 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.9310 13.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 120.0980 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 120.0920 15.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (1432) 52_2H42_II260802143321823315984a > (1432) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cc(C)cc([O-])c3)cc2NC1=O > (1432) -13.7 > (1432) 420.47 > (1432) 1.91 > (1432) 105.1 > (1432) 0.671 > (1432) 0 > (1432) 12 > (1432) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823320015b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0320 122.2700 15.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 121.0790 15.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.2320 14.6140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9090 120.8870 13.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.4620 12.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9280 120.7620 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.4180 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.7540 8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 121.6240 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2690 121.7790 6.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2620 121.0570 7.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 120.3420 8.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 119.4380 8.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 119.8780 8.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 120.1560 7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 121.2280 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8040 119.7860 9.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.3700 8.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6830 119.9780 8.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8430 119.3070 8.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0780 119.7530 8.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1560 120.9210 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0640 121.7070 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1740 122.8470 6.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7150 122.6250 5.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5320 123.4500 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8050 121.2080 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.4740 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 119.8200 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.5630 13.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.8430 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.7070 15.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 23 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1433) 52_2H42_II260802143321823320015b > (1433) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cncc(N(C)C)c3)cc2NC1=O > (1433) -13.7 > (1433) 435.51 > (1433) 1.99 > (1433) 98.1 > (1433) 0.636 > (1433) 1 > (1433) 13 > (1433) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823324690a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 32.2200 123.5160 6.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 122.5450 7.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3790 121.7020 8.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6070 122.3100 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8050 121.6020 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7950 120.2690 8.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5890 119.6470 8.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 120.3480 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 119.6100 8.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4570 119.9520 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2360 119.7720 11.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 120.0770 12.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.5690 12.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6450 120.7690 11.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1450 120.4540 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2670 120.6520 9.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 120.9440 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 121.0950 7.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4610 120.9340 7.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8870 120.6580 9.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 120.4730 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5550 120.2090 9.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 121.1460 8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 120.9860 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.9350 13.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.4060 15.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1740 121.2890 16.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 121.6450 16.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 120.2030 14.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 120.1790 15.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 119.9380 13.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 15 10 1 0 20 16 2 0 31 12 1 0 24 19 1 0 M CHG 1 22 1 M END > (1434) 52_2H42_II260802143321823324690a > (1434) CCc1ccccc1Cc1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (1434) -13.7 > (1434) 417.53 > (1434) 2.89 > (1434) 72.8 > (1434) 0.671 > (1434) 1 > (1434) 18 > (1434) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823328648a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3970 122.2790 15.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.8730 15.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1370 14.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0070 120.8640 13.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.5900 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.9540 11.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.7430 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 121.1130 8.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 121.9820 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 122.0700 6.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 121.2640 7.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9370 120.6780 8.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9400 119.7670 8.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5940 119.9820 8.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6580 120.0030 6.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 121.1600 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 120.2030 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 119.9690 8.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2620 120.1950 8.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4140 121.1010 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2290 122.4900 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4000 123.3790 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7800 122.9170 5.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9780 121.5360 5.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4610 120.7630 3.6670 S 0 0 0 0 0 0 0 0 0 0 0 0 35.4130 119.2170 4.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0500 119.2750 5.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7950 120.6150 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7170 119.8280 11.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 120.0290 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.7060 13.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.8490 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 119.6610 15.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 24 2 0 M CHG 1 14 1 M END > (1435) 52_2H42_II260802143321823328648a > (1435) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(NCc3cccc4sccc34)cc2NC1=O > (1435) -13.7 > (1435) 460.58 > (1435) 3.56 > (1435) 84.8 > (1435) 0.425 > (1435) 1 > (1435) 11 > (1435) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823333215a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.0370 122.4090 15.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 120.9290 15.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.1520 14.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8060 120.7810 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.4190 12.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.6530 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.3630 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.6740 8.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 121.4980 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4270 121.6520 6.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 120.9880 7.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 120.2720 8.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7370 119.4040 8.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.8860 8.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 120.2020 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 121.2340 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.8350 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.4320 8.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1040 120.0180 8.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1740 121.1780 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0670 122.4020 7.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2260 123.4900 7.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4780 123.4300 5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 122.1720 5.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3770 120.9740 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 119.8400 5.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 119.6130 11.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 119.9120 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7460 13.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 119.9760 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.9460 15.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (1436) 52_2H42_II260802143321823333215a > (1436) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ncccc3[O-])cc2NC1=O > (1436) -13.7 > (1436) 419.49 > (1436) 0.99 > (1436) 108.7 > (1436) 0.641 > (1436) 0 > (1436) 12 > (1436) A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823334279a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5530 122.0560 15.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5060 120.5350 15.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 119.9420 14.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7750 120.7670 13.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.5460 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.9400 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.8040 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 121.1530 8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 122.0420 7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4720 122.1470 6.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4840 121.3430 7.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.7090 8.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.7860 8.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 119.9290 8.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 120.0440 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 121.2720 6.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 120.2790 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7620 120.1760 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 119.1960 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8360 119.8200 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 121.1300 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5520 122.3440 6.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8500 122.7290 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3590 123.9590 6.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5580 124.7700 6.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2980 124.4970 5.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8130 123.2830 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4010 121.3250 8.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 119.8860 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 120.0220 12.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.6910 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 119.7660 14.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.6160 15.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1437) 52_2H42_II260802143321823334279a > (1437) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(-c4cncnc4)o3)cc2NC1=O > (1437) -13.7 > (1437) 443.49 > (1437) 2.45 > (1437) 111.7 > (1437) 0.501 > (1437) 1 > (1437) 16 > (1437) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823335459a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4130 122.2690 15.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5470 120.7630 16.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2360 120.0690 14.9210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8520 120.7830 13.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6060 120.4710 12.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0490 120.7530 11.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7880 120.5210 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.8490 8.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 121.6770 7.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7380 121.7860 6.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 121.0070 7.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9420 120.4020 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 119.5050 9.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 119.8260 8.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 119.8970 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 120.9890 6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.9990 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.7530 9.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7690 120.9050 8.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3650 121.1270 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9140 122.3260 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5930 122.3730 6.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7400 121.2270 5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4410 121.3370 3.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1820 120.0140 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 118.7650 4.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5020 119.9810 6.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.7430 11.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 119.9740 12.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.7650 13.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7590 119.9360 15.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.8950 16.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1438) 52_2H42_II260802143321823335459a > (1438) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(COc3ccc(C)c(C)c3)cc2NC1=O > (1438) -13.7 > (1438) 433.53 > (1438) 2.93 > (1438) 82.0 > (1438) 0.648 > (1438) 1 > (1438) 15 > (1438) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823336352b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.3890 122.2610 15.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7060 120.7810 15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.1460 14.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7050 120.7780 13.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.5300 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6110 120.6590 11.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4490 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1690 120.2990 8.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3940 119.4580 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 119.2600 6.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4190 120.0980 7.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8440 120.7050 8.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 121.5760 9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 121.9880 8.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1050 120.9550 7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 120.2450 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 120.2160 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.2710 8.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4310 121.7080 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8170 119.6390 8.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5090 120.0330 7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2130 119.3900 5.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2350 119.1930 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5600 119.6410 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5180 119.1080 4.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7580 120.6000 6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8920 121.1430 6.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7010 120.7540 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.0460 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6930 120.1990 12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 120.0930 13.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 120.2000 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 120.2410 15.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 3 14 1 25 -1 27 -1 M END > (1439) 52_2H42_II260802143321823336352b > (1439) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(C)Cc3ccc([O-])c([O-])c3)cc2NC1=O > (1439) -13.7 > (1439) 447.52 > (1439) 1.23 > (1439) 118.9 > (1439) 0.61 > (1439) -1 > (1439) 13 > (1439) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823338074a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3680 122.5250 15.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1880 121.3060 15.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.3970 14.7430 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9610 120.9460 13.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.5590 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.8090 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.4800 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6090 120.7820 8.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 121.4650 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 121.5840 6.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9880 120.9650 7.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 120.4880 8.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2440 119.8100 9.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 120.1470 8.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 120.0010 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 120.9590 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 119.9230 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 119.5680 8.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3680 120.2520 8.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 121.6580 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2570 122.5250 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4590 121.8320 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6720 122.3770 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5450 121.3270 7.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 38.9650 121.3730 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9780 120.1490 7.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6750 120.4280 7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6110 119.5810 8.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.6700 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 119.9950 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.7900 13.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.0670 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.9630 15.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 2 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1440) 52_2H42_II260802143321823338074a > (1440) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3ccc4cn(C)nc4c3)cc2NC1=O > (1440) -13.7 > (1440) 445.5 > (1440) 2.42 > (1440) 99.8 > (1440) 0.503 > (1440) 1 > (1440) 14 > (1440) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823342096a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8360 122.4070 16.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.8900 16.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.1910 14.8610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8380 120.9250 13.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.5910 12.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.8770 11.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.6220 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.9670 8.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 121.5150 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2260 121.6650 6.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1490 121.2090 7.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 120.7540 8.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3430 120.2020 9.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 119.8170 8.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7510 120.8780 7.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8730 121.1300 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7720 120.0770 10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.7290 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0160 119.5430 9.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8290 119.9510 7.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3500 119.7860 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 120.2130 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7720 119.9970 4.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3690 120.8270 5.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 37.1800 121.3510 4.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7720 120.9260 7.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9790 121.4800 7.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0570 120.5000 8.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.8100 11.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 120.0630 12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.8380 13.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 120.0220 14.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 119.9680 16.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1441) 52_2H42_II260802143321823342096a > (1441) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(=O)n(C)c(N)n3)cc2NC1=O > (1441) -13.7 > (1441) 450.52 > (1441) 0.2 > (1441) 133.7 > (1441) 0.508 > (1441) 1 > (1441) 15 > (1441) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823345584a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7020 122.2280 15.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 120.7140 15.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.0560 14.6880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7370 120.7210 13.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.5390 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.8430 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 120.7370 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 121.0330 8.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 121.9750 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4960 122.0650 6.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 121.1860 7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.4770 8.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9960 119.4170 8.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 119.7880 8.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 120.0590 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2590 121.2040 6.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.3190 10.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 120.2040 8.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1690 120.9140 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9410 120.9010 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5410 120.1740 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3670 120.1810 5.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2500 121.4670 4.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9190 121.9710 4.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7030 119.4460 5.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5460 118.8590 4.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3630 119.4190 6.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.4260 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 120.0240 11.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 120.1310 12.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8700 13.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7130 119.9200 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 119.7810 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (1442) 52_2H42_II260802143321823345584a > (1442) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4(CO)CC4)cc3)cc2NC1=O > (1442) -13.7 > (1442) 445.54 > (1442) 2.43 > (1442) 93.0 > (1442) 0.562 > (1442) 1 > (1442) 13 > (1442) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823348587a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4530 122.3070 15.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0270 120.9240 15.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.2230 14.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9800 120.8900 13.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.6100 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.8590 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.6400 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.9380 8.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 121.4510 7.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 121.6520 6.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 121.0950 7.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 120.8720 8.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2360 120.4970 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 119.7910 8.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6310 120.4130 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 120.7410 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 120.1930 9.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.8710 8.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6920 120.6950 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3960 121.9610 7.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4260 122.7590 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1520 124.1010 6.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7250 122.2340 7.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0780 120.9590 7.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2750 120.5160 7.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 120.1900 8.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2400 119.0520 9.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.9490 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.1570 12.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.9520 13.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.0890 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7290 120.0140 15.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 3 14 1 25 -1 27 -1 M END > (1443) 52_2H42_II260802143321823348587a > (1443) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3cc(C)cc([O-])c3[O-])cc2NC1=O > (1443) -13.7 > (1443) 435.46 > (1443) 0.98 > (1443) 128.1 > (1443) 0.629 > (1443) -1 > (1443) 13 > (1443) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823353106a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.8860 122.1850 16.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.6650 16.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 119.9980 15.0030 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9050 120.6910 13.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.5000 12.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.8500 11.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.7370 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9830 121.1270 9.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 121.8320 7.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5430 121.8930 6.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5000 121.2330 7.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.8010 8.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 120.1500 9.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 119.9120 8.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5520 119.7890 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3040 121.0080 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.2670 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0060 120.1230 9.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.4120 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 119.4060 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6570 120.1900 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4900 120.1970 5.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9880 119.8420 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9320 119.1480 4.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4930 121.5960 4.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 120.9870 7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8580 121.9520 7.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2600 120.7610 9.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.9330 11.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 120.0440 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.7420 13.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.8010 15.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 119.6200 16.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 21 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 2 14 1 27 -1 M END > (1444) 52_2H42_II260802143321823353106a > (1444) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C(C)(C)C)c([O-])c3)cc2NC1=O > (1444) -13.7 > (1444) 446.55 > (1444) 2.77 > (1444) 95.8 > (1444) 0.647 > (1444) 0 > (1444) 14 > (1444) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823354679c RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3610 120.1780 17.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6990 121.0430 15.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.2520 14.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9160 120.9230 13.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.5090 12.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0210 120.7460 11.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.4110 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 120.7100 8.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 121.5290 7.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4930 121.6410 6.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4880 120.9040 7.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.2630 8.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.4080 9.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 119.8870 8.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 120.0220 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1610 121.0230 6.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 119.8370 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 119.4480 8.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9910 120.3470 8.6810 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3750 119.8460 9.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0170 120.1970 7.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 35.6300 121.4500 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8430 122.2410 6.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3770 123.3810 5.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6990 123.7280 5.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3250 124.9160 5.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4280 122.8900 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9420 121.7770 7.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.6200 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.9520 12.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 119.7800 13.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0510 14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 120.0390 15.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 21 19 1 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1445) 52_2H42_II260802143321823354679c > (1445) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CC3c3ccc(C)cn3)cc2NC1=O > (1445) -13.7 > (1445) 444.56 > (1445) 2.79 > (1445) 85.7 > (1445) 0.634 > (1445) 1 > (1445) 15 > (1445) A:Y612;A:N661;A:N662;A:L725;A:A767;A:I768;A:I778;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823359650a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5300 122.5750 15.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 121.1460 15.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.3170 14.6180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8520 120.9160 13.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.5430 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.7840 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.4840 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6720 120.7650 8.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 121.6170 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9600 121.6610 6.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0560 120.8260 7.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 120.2330 8.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4870 119.3220 9.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 119.9470 9.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6910 120.6340 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 120.6530 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 119.9380 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.6260 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7100 120.4250 8.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8970 120.1030 8.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8170 121.0240 8.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1700 121.9420 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5930 123.1330 7.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6870 123.8910 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2830 123.5150 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 124.5210 5.5490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 122.3920 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8170 121.6130 7.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.7080 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 120.0080 12.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.8110 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.0480 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.9630 15.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1446) 52_2H42_II260802143321823359650a > (1446) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3nnc4ccc(Cl)cn34)cc2NC1=O > (1446) -13.7 > (1446) 464.94 > (1446) 2.02 > (1446) 102.9 > (1446) 0.481 > (1446) 1 > (1446) 14 > (1446) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823360438a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6310 122.4100 15.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6010 120.8940 15.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.1490 14.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7290 120.7600 13.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.5590 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.8680 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.7240 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 121.0740 8.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 121.6980 7.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5700 121.7980 6.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4930 121.2400 7.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.8050 8.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6220 120.1540 9.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.6800 8.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 120.6740 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2910 121.0240 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 120.2760 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 120.1160 8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 119.2130 7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0170 119.5830 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5830 120.6970 7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7770 121.5180 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4020 122.7810 6.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2200 123.8660 6.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4420 124.8730 6.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1640 124.3080 5.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1180 123.0170 6.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8750 121.0430 8.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.9900 11.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 120.1270 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.8660 13.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7260 119.9590 14.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 119.8110 16.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1447) 52_2H42_II260802143321823360438a > (1447) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(Cn4cccn4)o3)cc2NC1=O > (1447) -13.7 > (1447) 445.5 > (1447) 2.24 > (1447) 103.7 > (1447) 0.49 > (1447) 1 > (1447) 16 > (1447) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823376373a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2290 122.0200 15.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.6330 16.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.0100 14.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9540 120.7040 13.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.5420 12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.8750 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8390 120.7910 10.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 121.1280 8.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 122.1770 7.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5060 122.2560 6.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 121.2770 7.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0370 120.5100 8.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 119.3370 8.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 119.5540 8.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6070 119.9390 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 121.2230 6.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 120.3680 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9980 120.2820 8.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.3680 7.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3400 119.4020 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3260 120.3600 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6990 121.2650 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6870 122.3880 7.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 36.1830 122.6080 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6390 123.9510 5.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0310 124.4290 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0100 123.6100 7.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0440 121.1920 8.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 120.0480 11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0500 120.1330 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8490 13.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.8740 14.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.7160 16.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 1 6 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 22 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1448) 52_2H42_II260802143321823376373a > (1448) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(C4CC=CO4)c3)cc2NC1=O > (1448) -13.7 > (1448) 443.53 > (1448) 3.38 > (1448) 82.0 > (1448) 0.648 > (1448) 1 > (1448) 15 > (1448) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823380155a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.4050 121.9990 16.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6600 120.7440 15.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.0560 14.3500 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8370 120.7120 13.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.4830 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 120.7790 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7860 120.6190 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 120.9730 8.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 121.7740 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5570 121.7710 6.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 121.0980 6.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8630 120.4200 8.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 119.4530 8.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 119.7900 8.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 120.0820 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2040 121.1380 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1480 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1060 119.8800 8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 120.9520 8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5580 122.2750 8.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3510 123.3010 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6450 123.0170 7.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2090 121.7180 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4640 121.5850 6.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3370 120.6120 7.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7370 119.3850 7.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.8780 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.0390 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 119.7910 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.8870 14.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.7530 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 3 14 1 24 -1 26 -1 M END > (1449) 52_2H42_II260802143321823380155a > (1449) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc([O-])c3[O-])cc2NC1=O > (1449) -13.7 > (1449) 419.46 > (1449) 0.47 > (1449) 118.9 > (1449) 0.637 > (1449) -1 > (1449) 12 > (1449) A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823384462a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3890 122.4170 15.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7060 120.9480 15.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.2160 14.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6710 120.8130 13.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.5410 12.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6510 120.7650 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2830 120.5650 9.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5190 120.8070 8.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 121.3250 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9000 121.4630 6.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8420 121.0810 7.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 120.5910 8.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 120.0580 9.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8530 119.7730 8.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4510 120.8860 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 121.1210 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6280 120.1370 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.9340 8.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9000 119.9370 8.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5380 121.0940 8.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7840 122.2040 7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3430 123.2850 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8000 123.2110 7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4450 124.2770 6.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5160 122.1710 7.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9180 121.0690 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5940 120.0790 8.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.9220 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6740 120.1210 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9450 13.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 120.0830 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0200 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1450) 52_2H42_II260802143321823384462a > (1450) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ccc(N)nc3=O)cc2NC1=O > (1450) -13.7 > (1450) 436.5 > (1450) 0.12 > (1450) 133.7 > (1450) 0.52 > (1450) 1 > (1450) 15 > (1450) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823385240a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3670 122.4160 15.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.9950 16.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 120.2270 15.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7170 120.8100 13.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.4940 12.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6460 120.6880 11.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.4290 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4290 120.6650 9.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 121.0740 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7720 121.2150 6.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 120.8270 7.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0480 120.5770 9.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 120.2480 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 119.8100 9.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3250 120.6250 8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 120.6690 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5830 119.9790 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.6500 8.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4450 120.5980 8.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7720 120.1730 8.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7600 120.9330 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0490 120.3400 7.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4710 122.1360 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3140 122.6190 6.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1700 122.6480 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6810 124.2020 6.8910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.1700 121.8910 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 119.8180 11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6840 120.0680 12.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.9340 13.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 120.1220 15.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 120.1090 16.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 2 14 1 24 -1 M END > (1451) 52_2H42_II260802143321823385240a > (1451) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(N)c([O-])c(Cl)c3)cc2NC1=O > (1451) -13.7 > (1451) 453.93 > (1451) 1.64 > (1451) 121.8 > (1451) 0.518 > (1451) 0 > (1451) 16 > (1451) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823386092b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5320 121.7600 16.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 121.5800 14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.1220 14.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5620 119.8380 13.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 120.0470 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5940 120.1320 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 120.2990 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4730 120.3090 8.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 119.9440 7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 119.9570 6.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 120.3370 7.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 120.6580 8.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2060 121.1070 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 120.3760 9.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3460 120.5660 8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 120.1080 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 120.3740 9.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.6340 8.5310 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0190 120.2400 8.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7790 121.3060 8.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 121.3610 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6650 122.4690 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8290 123.5080 6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4280 124.6930 5.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4530 123.4500 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9660 122.3440 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 122.0440 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6680 122.8320 7.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 120.2810 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 120.1170 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.9810 13.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7590 119.8510 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.5990 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 26 20 1 0 M CHG 1 14 1 M END > (1452) 52_2H42_II260802143321823386092b > (1452) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3Cc4ccc(C)cc4C3=O)cc2NC1=O > (1452) -13.7 > (1452) 443.53 > (1452) 2.57 > (1452) 89.8 > (1452) 0.651 > (1452) 1 > (1452) 14 > (1452) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823393311a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2130 122.1910 15.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5070 120.7080 15.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.0660 14.4700 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8030 120.7460 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.5680 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.8860 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.7790 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 121.0360 8.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 121.9470 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 122.0570 6.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7810 121.2840 6.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0640 120.5280 8.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 119.4980 8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 119.7890 8.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6120 120.1870 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4770 121.4030 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.3400 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1620 120.2880 8.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.4250 7.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3580 119.7780 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0520 120.9750 6.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0190 121.5090 5.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6080 121.6100 7.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5710 122.7810 7.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0240 122.3600 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5120 122.8700 5.8090 F 0 0 0 0 0 0 0 0 0 0 0 0 34.1350 121.2790 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 120.0370 11.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9610 120.1470 12.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 119.8760 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 119.9230 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.7730 15.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 23 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 M CHG 2 14 1 22 -1 M END > (1453) 52_2H42_II260802143321823393311a > (1453) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc([O-])c(CCF)c3)cc2NC1=O > (1453) -13.7 > (1453) 436.49 > (1453) 1.99 > (1453) 95.8 > (1453) 0.639 > (1453) 0 > (1453) 14 > (1453) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823396134a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3250 122.4470 15.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5720 120.9780 16.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 120.1990 14.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6010 120.7870 13.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.5240 12.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7050 120.7820 11.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.5730 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 120.8810 8.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 121.6250 7.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1240 121.6830 6.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 120.9960 7.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3740 120.5020 8.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3750 119.7180 9.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 119.9260 8.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 119.8320 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 120.9090 6.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 120.1010 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 119.8870 8.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6920 118.9230 9.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 121.2040 8.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0280 121.3200 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4820 122.5900 6.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5270 123.4780 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 124.6870 5.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2690 125.0130 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2300 124.1310 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8390 122.9230 6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 119.8870 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 120.0890 12.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.9020 13.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 120.0620 15.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9990 16.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1454) 52_2H42_II260802143321823396134a > (1454) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(C)C=Cc3ccccc3)cc2NC1=O > (1454) -13.7 > (1454) 429.54 > (1454) 3.55 > (1454) 72.8 > (1454) 0.651 > (1454) 1 > (1454) 17 > (1454) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260807195421470300157a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.1540 123.5900 6.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 122.6810 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3140 122.8300 8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 121.8150 7.8590 N 0 0 1 0 0 0 0 0 0 0 0 0 29.8290 121.7580 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5590 120.9420 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 119.9980 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4900 119.3960 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.4210 8.3540 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0340 120.2970 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.9930 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.8560 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 120.0060 12.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 120.2920 12.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.4380 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 120.7470 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.6960 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 120.0260 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 121.3580 10.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 121.8970 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1040 123.1940 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1960 124.1590 10.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.5390 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 122.3800 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 122.0290 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.5020 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.0310 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 119.9510 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.8850 15.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.8920 13.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1455) 52_2H42_II260807195421470300157a > (1455) C=CC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1455) -13.7 > (1455) 405.48 > (1455) 1.61 > (1455) 99.0 > (1455) 0.573 > (1455) 1 > (1455) 15 > (1455) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300189a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3390 123.9220 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 123.3350 7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3190 123.9580 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 121.9830 7.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.8170 7.3810 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6420 120.9690 5.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 119.7080 5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7250 119.4220 6.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 119.2750 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.4770 8.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3090 120.2420 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6790 120.0090 10.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 119.8020 11.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.8460 12.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9190 120.0950 12.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.2930 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9640 120.5550 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 119.4790 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6610 119.7790 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 121.1070 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0240 121.6250 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2570 122.9310 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3280 123.8800 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 123.3020 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1900 122.1500 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 121.8300 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 120.1040 13.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.1960 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 119.7150 14.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.4800 15.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.6170 13.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (1456) 52_2H42_II260807195421470300189a > (1456) C=C(C)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1456) -13.7 > (1456) 419.51 > (1456) 2.0 > (1456) 99.0 > (1456) 0.562 > (1456) 1 > (1456) 15 > (1456) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300189b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6890 123.3450 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9350 122.2330 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5750 120.8800 7.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 122.2460 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6550 121.0310 7.3890 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1540 121.1660 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 119.8670 5.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3550 119.4970 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 119.3640 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.6110 8.3760 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0120 120.3880 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 120.1760 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.9820 11.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.0180 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.2460 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4310 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.6710 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.6050 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.8850 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 121.1840 10.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.6900 10.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 122.9780 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0250 123.9120 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 123.3480 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 122.2120 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 121.9040 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.2460 13.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.3510 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8930 14.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 119.6690 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8010 13.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (1457) 52_2H42_II260807195421470300189b > (1457) C=C(C)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1457) -13.7 > (1457) 419.51 > (1457) 2.0 > (1457) 99.0 > (1457) 0.562 > (1457) 1 > (1457) 14 > (1457) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300248a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2240 124.1040 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4350 123.4570 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5590 122.3480 7.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 122.4260 7.4010 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2050 123.3220 8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5060 121.0170 7.1830 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8930 120.9630 5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 119.5500 5.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4600 119.0260 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 119.0680 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.4800 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0830 120.3780 9.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0170 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 119.9040 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1780 120.1180 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.4350 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 120.5550 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8060 120.8330 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7970 119.7660 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 120.0800 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 121.4130 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 121.9370 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1090 123.2400 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 124.1950 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.6050 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 122.4510 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 122.1190 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 120.6810 13.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.2570 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 120.1410 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 120.0930 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 120.0260 13.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1458) 52_2H42_II260807195421470300248a > (1458) C=CCC(C)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1458) -13.7 > (1458) 433.54 > (1458) 2.38 > (1458) 99.0 > (1458) 0.537 > (1458) 1 > (1458) 15 > (1458) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900403a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.6050 122.3150 5.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.8310 5.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.3020 5.7580 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1290 121.4070 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6410 121.2210 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.6160 8.5510 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0270 120.3960 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 120.1230 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 119.8890 11.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 119.9310 12.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.1970 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.4270 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.6830 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.6110 11.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.9000 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 121.2130 10.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 121.6930 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 122.9820 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0570 123.8950 10.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 123.3790 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2630 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.9640 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.1900 13.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.2920 14.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 119.7740 14.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.5180 16.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.6750 13.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 119.4490 8.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 119.0770 6.6820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4540 117.8870 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 6 29 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 2 1 M END > (1459) 52_2H42_II260802140919497900403a > (1459) C[NH2+]C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)OC1C > (1459) -13.6 > (1459) 409.47 > (1459) 1.11 > (1459) 120.4 > (1459) 0.596 > (1459) 1 > (1459) 15 > (1459) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497900630a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.0790 123.6610 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0700 122.7760 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 123.1780 10.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 122.0890 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4040 121.8300 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9310 120.6300 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.4290 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2860 120.4580 9.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 120.7040 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 121.1190 7.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 122.4420 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 123.4150 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3930 124.3310 5.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7690 124.7940 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2150 123.7910 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1620 122.6920 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 120.2440 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1360 120.0020 11.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2520 119.9760 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8860 120.1890 11.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.1190 12.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.2080 14.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.7440 14.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.4710 15.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.7090 13.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0570 119.5600 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 119.7970 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2250 121.0550 10.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 121.5090 9.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M CHG 1 10 1 M END > (1460) 52_2H42_II260802140919497900630a > (1460) Nc1nc2cc(-c3c(C[NH2+]CC4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1460) -13.6 > (1460) 393.47 > (1460) 1.56 > (1460) 111.1 > (1460) 0.609 > (1460) 1 > (1460) 13 > (1460) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497900630b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9150 123.7970 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 122.8870 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1460 123.3080 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.1870 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.9140 10.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6230 120.6350 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.4000 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.3590 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.5600 8.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 121.7260 7.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 121.4550 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 122.6700 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8180 122.3410 5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7070 123.5770 5.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2190 124.3290 6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1660 123.4340 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 120.1160 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.9120 11.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 119.9560 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.1990 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.1970 13.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.3240 14.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 119.8300 14.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.5900 16.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.7270 13.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6560 119.5280 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.7920 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.1120 10.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 121.5780 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M CHG 1 10 1 M END > (1461) 52_2H42_II260802140919497900630b > (1461) Nc1nc2cc(-c3c(C[NH2+]CC4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1461) -13.6 > (1461) 393.47 > (1461) 1.56 > (1461) 111.1 > (1461) 0.609 > (1461) 1 > (1461) 13 > (1461) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900844b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0530 123.8290 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.8940 10.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 123.2870 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 122.1470 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.8450 10.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7130 120.5690 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.3270 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0020 120.1320 9.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.1510 8.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 121.5320 7.7910 N 0 0 2 0 0 0 0 0 0 0 0 0 28.7620 121.6700 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9300 121.2200 5.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 121.8550 5.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 121.9450 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 121.4370 6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 122.6380 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 123.3590 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.8850 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9110 119.8530 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 120.0490 12.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.2810 12.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5190 13.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.1960 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 120.1520 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 120.1660 15.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.0330 13.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.4800 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 119.7650 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 121.0890 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 121.5870 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 1 0 26 20 1 0 17 14 1 0 M CHG 1 10 1 M END > (1462) 52_2H42_II260802140919497900844b > (1462) Nc1nc2cc(-c3c(C[NH+]4CCCC45CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1462) -13.6 > (1462) 405.48 > (1462) 1.41 > (1462) 99.0 > (1462) 0.612 > (1462) 1 > (1462) 14 > (1462) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497902927a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.9700 118.9360 6.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 119.2850 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.5520 8.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1910 121.6650 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1710 123.0290 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 123.5550 6.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 122.5190 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 121.3680 6.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.3670 9.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3510 120.1510 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 119.9720 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.0010 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2200 11.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.4200 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.6810 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7020 119.5970 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.8960 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 121.2280 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 121.7270 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 123.0340 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0010 123.9710 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 123.4280 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 122.2870 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2730 121.9720 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.3050 13.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 119.8110 14.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.7810 14.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.6600 15.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.8340 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1463) 52_2H42_II260802140919497902927a > (1463) CCC(c1c[nH]cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1463) -13.6 > (1463) 389.42 > (1463) 2.57 > (1463) 123.2 > (1463) 0.493 > (1463) 0 > (1463) 14 > (1463) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903952a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.3140 123.3170 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 122.0550 6.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4010 121.7420 5.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.2320 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5770 119.7080 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7140 120.7630 7.7700 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6430 120.6630 8.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0920 120.4760 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1880 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 119.9530 11.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9870 12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.2370 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.4610 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 120.6410 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8470 119.5040 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 119.7280 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.0350 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 121.4640 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 122.7830 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9350 123.6680 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 123.2480 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 122.1420 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2870 121.9080 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.2100 13.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2620 14.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.7980 14.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.5500 16.0370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 119.7330 13.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1464) 52_2H42_II260802140919497903952a > (1464) CC1CCCC1Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1464) -13.6 > (1464) 379.42 > (1464) 2.88 > (1464) 103.8 > (1464) 0.725 > (1464) 0 > (1464) 17 > (1464) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497904149a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 34.7450 122.3970 5.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8320 123.3420 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7790 124.7040 5.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4280 123.5610 7.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 122.6790 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 122.7610 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 122.0600 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.5640 8.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0950 119.8970 8.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 119.9000 7.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.3630 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 120.0610 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.8560 11.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9520 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 120.2380 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1520 120.4280 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.7000 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6980 119.6190 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 119.9180 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.2480 10.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7400 121.7510 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 123.0540 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0330 123.9940 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 123.4430 10.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 122.3010 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.9870 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8670 120.2890 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.3840 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.8740 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.6580 15.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7320 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1465) 52_2H42_II260802140919497904149a > (1465) CC(C)(O)C=CCC(C)(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1465) -13.6 > (1465) 423.47 > (1465) 2.23 > (1465) 135.0 > (1465) 0.462 > (1465) 0 > (1465) 13 > (1465) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497904194a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.2780 121.9520 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 121.0030 6.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6510 121.2810 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2920 120.0620 7.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 119.7770 7.3880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4170 119.3960 6.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.9890 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.6870 9.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 120.4520 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 120.1870 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 120.1460 11.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.3710 11.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.6470 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.8930 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.7940 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 120.0700 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 121.3940 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 121.8760 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 123.1860 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9990 124.1090 10.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.5980 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 122.4650 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 122.1760 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9840 120.3870 12.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 119.8020 14.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.7710 14.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6030 119.5830 15.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.9000 13.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2650 119.1170 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 119.6880 6.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 1 0 29 30 2 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1466) 52_2H42_II260802140919497904194a > (1466) Cn1cc(C(O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1466) -13.6 > (1466) 405.42 > (1466) 1.32 > (1466) 132.6 > (1466) 0.466 > (1466) 0 > (1466) 14 > (1466) A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497905869b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8470 123.6730 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 122.7520 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 123.1630 10.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 122.0370 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0890 121.7690 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5770 120.5220 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.3190 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.2840 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.4690 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5260 121.3090 8.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 119.7420 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5040 120.7290 6.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6480 120.2150 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4920 121.3430 4.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 122.1700 5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3890 122.1520 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 122.0360 6.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.1120 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 119.9480 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.9780 12.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 120.1670 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.1640 13.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.3530 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.9020 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.7020 15.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.7950 13.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 119.4170 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.6660 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 120.9690 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6430 121.4490 10.1830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M CHG 1 17 1 M END > (1467) 52_2H42_II260802140919497905869b > (1467) Nc1nc2cc(-c3c(C(=O)CC4CCCC[NH2+]4)ccc4c3OCC(=O)N4)ccn2n1 > (1467) -13.6 > (1467) 407.45 > (1467) 1.0 > (1467) 128.2 > (1467) 0.554 > (1467) 1 > (1467) 14 > (1467) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497905891a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.8800 123.9790 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 123.4890 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 121.9740 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7350 121.6500 7.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.2640 8.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.1690 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.8810 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 119.7990 11.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.0120 12.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.3150 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.4030 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6420 120.7660 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5780 119.7850 11.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 120.1660 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 121.4830 10.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 122.0670 10.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 123.3210 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2050 124.3080 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 123.5930 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.4330 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 122.0250 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.6080 13.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.1730 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.0810 15.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 120.0630 16.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.9540 13.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 119.2490 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 119.1190 6.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9850 119.6220 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 119.8720 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (1468) 52_2H42_II260802140919497905891a > (1468) CCC[NH2+]C1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (1468) -13.6 > (1468) 407.5 > (1468) 2.05 > (1468) 111.2 > (1468) 0.599 > (1468) 1 > (1468) 17 > (1468) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905907a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.5610 123.9140 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 123.4580 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9830 123.6380 6.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 122.0030 7.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 121.2090 7.2170 N 0 0 1 0 0 0 0 0 0 0 0 0 32.2240 120.1560 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 119.5190 5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 118.8290 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5950 119.7780 7.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 120.7450 8.1960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9850 120.5010 9.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3680 120.2850 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 120.0410 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.0190 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.2370 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.4790 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 120.7130 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 119.6080 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 119.8810 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.2040 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 121.6870 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8940 122.9980 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9360 123.9200 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 123.4080 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 122.2760 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 121.9920 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7520 120.1700 13.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.2430 14.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 119.7850 14.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 119.5170 15.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 119.7500 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (1469) 52_2H42_II260802140919497905907a > (1469) CC(C)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1469) -13.6 > (1469) 421.53 > (1469) 2.08 > (1469) 99.0 > (1469) 0.599 > (1469) 1 > (1469) 14 > (1469) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907003a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 24.1200 123.9150 10.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0490 122.9940 10.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 123.3990 10.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.2720 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 121.9790 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.6950 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.4430 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 120.4800 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.8030 8.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 119.6540 7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0470 119.7800 6.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 118.9790 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 119.7840 6.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1310 121.2100 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 121.2140 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.2450 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.9570 11.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9130 12.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.1570 12.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.0850 13.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.0890 14.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.6110 14.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.3040 16.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.6010 13.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.6030 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 119.8850 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.2070 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 121.6910 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 11 1 0 24 18 1 0 M CHG 1 11 1 M END > (1470) 52_2H42_II260802140919497907003a > (1470) Nc1nc2cc(-c3c(CC[NH+]4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1470) -13.6 > (1470) 379.44 > (1470) 0.53 > (1470) 99.0 > (1470) 0.614 > (1470) 1 > (1470) 13 > (1470) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907351b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.9550 120.1750 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7420 119.9570 5.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4380 120.5620 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2020 120.0870 5.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.6900 6.3910 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9670 122.0000 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6720 122.0240 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.5810 8.4720 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0110 120.3450 9.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.0490 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 119.8500 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.9380 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.2340 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.4510 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 120.7690 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 119.7170 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 120.0570 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.4010 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.9430 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 123.2420 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 124.2120 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 123.5920 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 122.4290 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 122.0720 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.3820 13.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 119.8570 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 119.7520 14.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.6150 15.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.7530 13.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 119.7850 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1120 118.5620 7.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1471) 52_2H42_II260802140919497907351b > (1471) CCC=CC1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1=O > (1471) -13.6 > (1471) 417.47 > (1471) 3.34 > (1471) 111.6 > (1471) 0.63 > (1471) 0 > (1471) 11 > (1471) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497908496a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.0260 118.0520 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2490 119.4450 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 120.3230 6.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.6250 7.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.8720 8.1900 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2360 120.6150 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 120.4190 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 120.1750 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.1170 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 120.3160 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 120.5740 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9020 120.8290 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 119.7330 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 120.0130 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 121.3400 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 121.8230 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1520 123.1350 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2010 124.0620 10.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 123.5430 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 122.4090 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 122.1150 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 120.3340 13.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 119.7440 14.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.7520 14.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.5830 15.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.8930 13.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 121.6910 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 123.1830 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 121.1530 5.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1472) 52_2H42_II260802140919497908496a > (1472) CC(=O)NC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1472) -13.6 > (1472) 394.44 > (1472) 2.14 > (1472) 123.6 > (1472) 0.623 > (1472) 0 > (1472) 13 > (1472) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979100025b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8500 123.6680 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.7690 10.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 123.2160 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 122.1020 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1750 121.8480 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.5750 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 120.3680 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.2320 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.2920 8.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.1070 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 121.4390 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 121.3970 5.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 120.6060 4.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5400 122.2920 5.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 122.3470 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9450 122.7730 5.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8070 124.0660 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7240 123.9150 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3970 123.4770 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 120.0320 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 119.9760 11.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.1060 12.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.2960 12.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7510 120.4660 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.1430 14.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7610 120.1220 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.1040 15.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 120.0620 13.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.4510 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 119.6930 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 121.0070 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.4540 10.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (1473) 52_2H42_II2608021409194979100025b > (1473) Nc1nc2cc(-c3c(OCCC(=O)N4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1473) -13.6 > (1473) 436.47 > (1473) 2.09 > (1473) 124.1 > (1473) 0.627 > (1473) 0 > (1473) 14 > (1473) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100970b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.2640 119.1540 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 120.4730 8.2410 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7380 121.1080 7.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4300 122.0490 6.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 122.4110 6.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 122.5860 5.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4040 123.5620 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 121.4810 5.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5320 121.7260 4.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0470 121.5440 5.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2250 120.3380 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 120.1520 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 120.0610 11.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2300 120.1620 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.3640 12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.4610 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8990 120.7130 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9380 119.6210 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 119.9040 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 121.2310 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 121.7210 10.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1530 123.0270 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2040 123.9570 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 123.4330 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0940 122.2970 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 121.9990 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9840 120.5420 13.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.1040 14.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.1130 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0790 15.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 120.0920 13.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 8 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1474) 52_2H42_II2608021409194979100970b > (1474) CC(NC(=O)C(C)C1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1474) -13.6 > (1474) 420.47 > (1474) 2.53 > (1474) 123.6 > (1474) 0.583 > (1474) 0 > (1474) 13 > (1474) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101063a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.3950 124.1630 5.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9590 124.4890 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2980 123.4230 6.3990 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9240 122.1960 5.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 121.1150 6.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 121.6760 7.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3310 120.5540 7.8820 N 0 0 1 0 0 0 0 0 0 0 0 0 30.1060 119.2340 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.3990 9.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 120.2250 9.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 120.0960 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0590 120.1330 11.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.3030 11.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.4410 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 120.6420 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6930 119.5180 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 119.7580 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 121.0690 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6320 121.5140 10.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.8300 10.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8080 123.7250 10.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.2700 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 122.1600 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.9130 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.3940 12.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 119.9920 14.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.0010 14.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.9360 15.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 120.0260 13.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3650 122.8810 7.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0620 123.9650 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 31 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 1 M END > (1475) 52_2H42_II2608021409194979101063a > (1475) CCC1CCC([NH+](C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1475) -13.6 > (1475) 421.53 > (1475) 2.42 > (1475) 99.0 > (1475) 0.601 > (1475) 1 > (1475) 12 > (1475) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101066a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1670 123.9060 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1080 122.9670 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 123.3560 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0540 122.2140 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4390 121.9030 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8430 120.6180 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.3390 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1580 120.1260 9.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.0980 8.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 120.5020 7.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4430 120.1560 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.9730 5.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 122.2870 5.8630 N 0 0 2 0 0 0 0 0 0 0 0 0 33.7670 123.0400 5.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 122.9270 6.8700 C 0 0 1 0 0 0 0 0 0 0 0 0 36.0670 123.5600 6.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9380 124.1800 7.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 122.0060 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.9230 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0480 119.9150 11.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1960 120.1020 12.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 120.3130 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.5640 13.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1630 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 120.1980 14.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.2420 15.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 120.1090 13.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.5330 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 119.8280 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 121.1590 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 121.6580 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 15 14 1 6 15 16 1 0 16 17 1 0 13 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 15 1 0 M CHG 1 13 1 M END > (1476) 52_2H42_II2608021409194979101066a > (1476) Nc1nc2cc(-c3c(CC4CC[NH+](CC5CO5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1476) -13.6 > (1476) 421.48 > (1476) 0.16 > (1476) 111.5 > (1476) 0.506 > (1476) 1 > (1476) 16 > (1476) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101321a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 32.1070 123.6080 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1250 122.5080 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4820 122.8710 7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4750 121.9030 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1240 120.5600 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7790 120.1940 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 121.1470 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2970 120.6870 7.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1890 121.5780 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.2770 8.5140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0490 120.1930 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.9540 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 119.8720 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 120.0230 12.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.2640 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.3530 11.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 120.6340 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.5550 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 119.8590 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 121.1940 10.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.7010 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0650 123.0090 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1320 123.9540 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 123.3930 10.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 122.2460 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.9270 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.4780 13.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.0600 14.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.0240 14.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.9940 16.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 119.9580 13.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 8 7 1 1 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 2 1 0 10 8 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1477) 52_2H42_II2608021409194979101321a > (1477) Cc1ccccc1C1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1477) -13.6 > (1477) 411.47 > (1477) 3.89 > (1477) 94.5 > (1477) 0.533 > (1477) 0 > (1477) 15 > (1477) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101635a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1470 124.1900 10.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9950 123.2340 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3030 123.5580 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 122.4170 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 122.0490 11.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 120.7460 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.3990 11.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.1410 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.2470 8.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1070 119.8100 7.8450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5330 119.0590 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.4320 5.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 120.8690 6.8750 N 0 0 1 0 0 0 0 0 0 0 0 0 31.6760 122.2550 7.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0530 122.7100 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 123.3170 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.7990 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.7160 11.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.9650 12.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.3010 12.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.6020 13.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.2220 15.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 120.0650 15.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 120.0330 16.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.8960 14.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4560 119.7240 11.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 120.0820 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8670 121.4160 10.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.9620 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 10 1 0 16 14 1 0 25 19 1 0 M CHG 1 13 1 M END > (1478) 52_2H42_II2608021409194979101635a > (1478) Nc1nc2cc(-c3c(CC4CC[NH+]4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1478) -13.6 > (1478) 391.46 > (1478) 0.67 > (1478) 99.0 > (1478) 0.607 > (1478) 1 > (1478) 17 > (1478) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979101814b RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8560 123.5260 10.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 122.6690 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 123.1440 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 122.0660 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.8560 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 120.6150 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.4460 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1380 120.5350 9.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.8210 8.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6450 120.3990 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 121.5900 6.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 32.0880 122.9110 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 123.7660 6.4000 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4790 123.6790 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7360 122.8680 5.4680 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3230 121.4500 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 120.4080 9.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0030 120.1550 11.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.0570 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.2070 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.0830 13.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.1480 14.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.7620 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.4990 15.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.7900 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 119.4780 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 119.6790 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 120.9610 10.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 121.3640 9.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 1 13 14 1 0 15 14 1 1 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 15 13 1 0 M END > (1479) 52_2H42_II2608021409194979101814b > (1479) Nc1nc2cc(-c3c(OCC4CC5CC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1479) -13.6 > (1479) 391.43 > (1479) 2.73 > (1479) 103.8 > (1479) 0.709 > (1479) 0 > (1479) 12 > (1479) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101853a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.1250 122.2770 6.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 123.4560 7.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 123.0330 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 121.6320 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 121.3120 6.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6880 120.0020 6.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 119.4720 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.4400 8.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 120.2810 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.0240 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 119.8590 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1370 119.9330 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.1800 11.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.3670 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.6330 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.5570 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 119.8580 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 121.1850 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.6890 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 122.9920 10.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0980 123.9320 10.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 123.3760 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.2340 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.9180 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.3020 12.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 119.8210 14.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.7660 14.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6570 15.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.7780 13.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1480) 52_2H42_II2608021409194979101853a > (1480) CCCc1[nH]ncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1480) -13.6 > (1480) 389.42 > (1480) 2.65 > (1480) 123.2 > (1480) 0.493 > (1480) 0 > (1480) 13 > (1480) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103888a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.1780 124.4500 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5900 123.3490 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1230 122.7200 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 122.6850 5.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7030 121.5540 5.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3400 122.1960 6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 120.9390 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.5410 8.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.3460 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 120.0960 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.9140 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.9940 12.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.2530 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.4320 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4720 120.7000 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4810 119.6270 11.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 119.9250 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7720 121.2480 10.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5190 121.7480 10.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 123.0420 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8060 123.9750 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 123.4300 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 122.2960 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 121.9840 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.2890 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.4370 14.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 119.9300 14.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.7180 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.7890 13.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1481) 52_2H42_II2608021409194979103888a > (1481) C=C(C)C(O)C=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1481) -13.6 > (1481) 391.43 > (1481) 2.35 > (1481) 114.8 > (1481) 0.575 > (1481) 0 > (1481) 14 > (1481) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979104991a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1420 124.0640 10.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 123.1080 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 123.4510 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.3040 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 121.9500 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 120.6650 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.3530 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9370 120.1240 9.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1460 8.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3620 119.2210 8.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 119.1170 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3380 119.9220 5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.8260 6.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 120.9730 7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 121.8800 7.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 123.3120 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 123.9650 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0050 122.9670 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3200 121.6370 7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.8360 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.7820 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.0030 12.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.2830 12.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.5560 13.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5240 120.1930 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 120.1040 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.0960 15.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.9660 13.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 119.6340 11.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 119.9690 11.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 121.2920 10.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.8240 10.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M END > (1482) 52_2H42_II2608021409194979104991a > (1482) Nc1nc2cc(-c3c(-c4ccccc4N4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1482) -13.6 > (1482) 426.48 > (1482) 3.58 > (1482) 97.8 > (1482) 0.52 > (1482) 0 > (1482) 16 > (1482) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106106a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7150 123.7890 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9840 123.0030 7.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7850 121.7770 7.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 122.5770 6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 122.1900 5.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 122.6730 7.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 122.0860 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.6590 8.1740 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9420 120.4180 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 120.1130 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.8650 11.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0380 119.9220 12.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 120.2190 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4630 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.7540 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 119.6880 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 120.0070 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.3450 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.8680 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 123.1720 10.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0670 124.1270 10.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 123.5410 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.3870 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 122.0510 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.2290 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.3110 14.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 119.7630 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.4930 15.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.6500 13.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 119.5170 7.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1980 119.9610 7.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 8 7 1 6 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 8 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1483) 52_2H42_II2608021409194979106106a > (1483) CC(C)C(=O)OCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CO1 > (1483) -13.6 > (1483) 423.43 > (1483) 1.73 > (1483) 133.4 > (1483) 0.468 > (1483) 0 > (1483) 11 > (1483) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106135a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0680 118.8780 6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 119.1930 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4710 119.7850 7.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8360 120.7640 8.1430 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3080 120.5150 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.2360 9.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 120.0020 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.0240 12.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 120.2820 11.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.5340 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 120.7940 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 119.7330 10.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 120.0100 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 121.3020 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 121.7820 10.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 123.0620 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 123.9740 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 123.4460 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 122.3350 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 122.0400 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.3480 12.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.8700 14.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.7580 14.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.5870 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 119.8040 13.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2460 122.1000 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 123.1930 7.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 121.8940 6.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 122.7830 6.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 120.5320 6.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4410 119.9180 5.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 1 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 30 3 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1484) 52_2H42_II2608021409194979106135a > (1484) CCC1C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C(=O)N1C > (1484) -13.6 > (1484) 420.43 > (1484) 1.21 > (1484) 131.9 > (1484) 0.609 > (1484) 0 > (1484) 13 > (1484) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979106832a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.9300 123.5490 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9380 122.6840 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.1680 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 122.0770 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 121.8710 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 120.6290 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.4830 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1850 120.5390 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 120.7730 8.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3600 121.9990 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 122.1070 6.3700 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4000 120.8820 5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.1540 6.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4780 119.6400 7.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4750 121.5470 6.1930 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8200 121.9440 4.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5600 120.3140 9.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0740 120.0660 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0350 12.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.2400 12.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.1510 13.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.1960 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.7720 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.5060 15.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.7630 13.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9320 119.4740 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 119.6660 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 120.9580 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 121.3670 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 13 15 1 0 15 16 1 6 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 15 11 1 0 M CHG 1 16 1 M END > (1485) 52_2H42_II2608021409194979106832a > (1485) Nc1nc2cc(-c3c(N4CC5CC(C4)C5[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (1485) -13.6 > (1485) 392.44 > (1485) 0.38 > (1485) 125.4 > (1485) 0.579 > (1485) 1 > (1485) 13 > (1485) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107428c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.6050 120.2650 9.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 120.6560 9.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8180 119.7230 9.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 120.4300 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 120.0710 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1620 121.0250 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.5950 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4930 120.3870 9.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1990 120.5540 8.1000 N 0 0 1 0 0 0 0 0 0 0 0 0 30.5960 119.3490 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 119.9390 6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3440 121.2690 6.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 121.7990 7.7080 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3330 122.8980 7.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7330 122.4600 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8680 122.5910 7.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 122.0490 6.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7320 121.5070 5.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0730 121.6490 5.3360 S 0 0 0 0 0 0 0 0 0 0 0 0 32.8090 119.9850 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2310 119.7990 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.0030 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.3950 11.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.6540 12.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.1730 14.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.9550 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.8350 15.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.8360 13.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 122.4180 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4430 122.7480 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 121.7680 10.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1910 121.8980 9.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (1486) 52_2H42_II2608021409194979107428c > (1486) Nc1nc2cc(-c3c([NH+]4CCCC4Cc4cccs4)ccc4c3OCC(=O)N4)ccn2n1 > (1486) -13.6 > (1486) 447.54 > (1486) 2.29 > (1486) 99.0 > (1486) 0.446 > (1486) 1 > (1486) 12 > (1486) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107696a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.6700 118.8350 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 119.3810 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9600 120.6510 8.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4210 120.4370 9.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 120.2100 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2440 119.9880 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.9920 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.2100 11.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.4290 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0560 120.6370 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 119.5310 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 119.7760 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 121.0740 10.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 121.5240 9.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2280 122.8270 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2450 123.7220 10.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 123.2570 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 122.1500 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 121.8920 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 120.1650 12.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.2720 14.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 119.8080 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.5600 15.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.7470 13.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5850 121.8350 7.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3270 123.1370 7.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 123.9270 7.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 123.0510 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 121.7590 6.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1487) 52_2H42_II2608021409194979107696a > (1487) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cncn1 > (1487) -13.6 > (1487) 390.41 > (1487) 1.9 > (1487) 125.2 > (1487) 0.545 > (1487) 0 > (1487) 12 > (1487) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107696b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.5690 119.1880 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 119.4260 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.7220 8.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9780 120.4920 9.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 120.2940 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 120.0590 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.0200 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.2080 12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.4400 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.6160 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 119.4770 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.6950 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 120.9960 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.4200 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 122.7350 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8360 123.6120 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 123.2030 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 122.1040 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2100 121.8780 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.1210 13.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.2160 14.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 119.7830 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 119.5240 15.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.7630 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 121.6900 7.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5040 122.9630 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 123.5410 6.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 122.5710 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7020 121.4190 6.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1488) 52_2H42_II2608021409194979107696b > (1488) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cncn1 > (1488) -13.6 > (1488) 390.41 > (1488) 1.9 > (1488) 125.2 > (1488) 0.545 > (1488) 0 > (1488) 13 > (1488) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979107696c RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.6360 119.5140 7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 119.5560 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.8190 8.2880 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0820 120.5490 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 120.3280 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9780 120.0560 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 120.0010 12.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.2100 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.4800 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.6770 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 119.5490 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5030 119.7860 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 121.0960 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 121.5400 10.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9330 122.8550 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9570 123.7490 10.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 123.3060 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 122.1940 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 121.9480 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.1090 13.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.1640 14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.7090 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.4170 15.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 119.7070 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 121.6970 7.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 121.3330 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 122.3780 6.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 123.3760 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5930 123.0120 7.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1489) 52_2H42_II2608021409194979107696c > (1489) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cncn1 > (1489) -13.6 > (1489) 390.41 > (1489) 1.9 > (1489) 125.2 > (1489) 0.545 > (1489) 0 > (1489) 13 > (1489) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979109222b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9400 123.5250 7.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4070 122.0890 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4270 121.1920 8.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 121.5870 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.4440 6.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2110 120.9100 7.4280 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8190 119.7530 8.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2760 119.8720 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 119.6160 10.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 119.7180 11.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 120.0540 12.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 120.2910 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.2030 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9590 120.4570 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0240 119.3800 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 119.6640 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 120.9810 10.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 121.4680 10.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2120 122.7670 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2510 123.6910 10.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 123.1650 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1480 122.0360 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5210 121.7340 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 120.6670 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.4070 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 120.4050 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.5370 15.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 120.1710 13.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 121.6660 6.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 121.2600 7.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 122.6020 6.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0250 122.0040 8.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 31 -1 M END > (1490) 52_2H42_II2608021409194979109222b > (1490) CC1(C)CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)(C(=O)[O-])C1 > (1490) -13.6 > (1490) 434.48 > (1490) 1.8 > (1490) 134.7 > (1490) 0.639 > (1490) -1 > (1490) 13 > (1490) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979109260b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4060 120.4010 9.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 120.7450 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5940 119.7570 9.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 120.4250 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0490 120.0030 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0340 120.9160 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.4170 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2280 120.0950 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2430 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 119.3650 7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.0090 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 121.2180 6.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9520 121.3470 7.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 122.5900 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 122.7550 6.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3380 124.1770 6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8260 124.0420 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2920 122.9760 7.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1530 122.3260 7.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.6520 9.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 119.5080 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2700 119.8090 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 120.2620 11.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.6270 13.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.1620 14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 119.8920 14.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.8080 15.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 119.6810 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 122.3460 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4380 122.7430 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 121.7940 10.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1150 121.9840 9.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M END > (1491) 52_2H42_II2608021409194979109260b > (1491) Nc1nc2cc(-c3c(-c4ccnn4CC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (1491) -13.6 > (1491) 431.46 > (1491) 2.21 > (1491) 121.6 > (1491) 0.508 > (1491) 0 > (1491) 12 > (1491) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979109513a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8370 123.5810 10.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 122.6970 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 123.1630 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 122.0590 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.8290 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.5630 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3780 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 120.2780 9.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.3240 8.1910 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0740 119.2810 7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.8040 6.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 121.0820 5.7880 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1400 121.7850 5.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6280 122.7950 6.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1910 123.9280 5.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 123.0690 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 123.9940 7.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4720 122.0510 6.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 121.7340 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 120.1110 9.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 120.0620 11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 120.1620 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.3170 12.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.4720 13.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 120.0930 14.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.1510 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.1530 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.1320 13.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 119.4230 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 119.6440 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 120.9510 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 121.3780 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 12 1 0 M END > (1492) 52_2H42_II2608021409194979109513a > (1492) Nc1nc2cc(-c3c(C4CCC5CC(O)C(=O)N5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1492) -13.6 > (1492) 434.46 > (1492) 1.15 > (1492) 135.1 > (1492) 0.551 > (1492) 0 > (1492) 15 > (1492) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979109742a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.0350 122.7770 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8990 121.7930 5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6640 121.6300 4.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3350 120.5120 6.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6170 122.1970 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1510 123.5090 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 123.8020 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 122.7870 7.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 121.4980 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1180 120.3720 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4940 120.2050 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 119.7980 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2120 119.6400 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 119.8780 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.2870 12.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5860 120.4630 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2130 120.9500 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9230 122.3790 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 122.7760 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 121.8280 10.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3460 122.0180 9.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 120.7760 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6160 120.4310 9.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 119.7920 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 120.4590 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 120.0380 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 120.5850 13.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1140 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.8850 14.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.7810 16.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.7310 13.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 121.1940 6.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 32 2 0 32 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1493) 52_2H42_II2608021409194979109742a > (1493) CC(C)(O)c1cccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1493) -13.6 > (1493) 430.47 > (1493) 2.52 > (1493) 127.7 > (1493) 0.454 > (1493) 0 > (1493) 10 > (1493) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979110169a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 35.3870 123.2240 7.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9590 123.7470 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 122.6720 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 122.3510 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9160 121.3160 7.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4110 119.9130 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.2190 8.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0280 120.1550 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.9650 9.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 119.9110 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 120.0610 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7670 120.2880 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.3570 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.6670 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 119.6140 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 119.9500 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 121.2930 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 121.8300 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 123.1310 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2070 124.0970 10.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 123.4830 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 122.3220 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 121.9700 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.5180 13.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1410 14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.1060 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 120.0920 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0220 13.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1494) 52_2H42_II2608021409194979110169a > (1494) CCC=CC1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1494) -13.6 > (1494) 375.43 > (1494) 3.38 > (1494) 94.5 > (1494) 0.682 > (1494) 0 > (1494) 13 > (1494) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979110169b RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 34.1590 124.4180 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 123.5760 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 122.5540 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 122.1070 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 121.1190 7.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2460 119.6830 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.0890 8.6250 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9230 120.0550 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 119.8260 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.7950 11.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0090 12.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.2770 12.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 120.3220 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.6770 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.6800 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 120.0550 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.3870 10.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 121.9550 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 123.2280 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2650 124.2090 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 123.5260 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 122.3650 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.9710 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.5700 13.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.2180 14.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.1400 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1460 16.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.9930 13.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1495) 52_2H42_II2608021409194979110169b > (1495) CCC=CC1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1495) -13.6 > (1495) 375.43 > (1495) 3.38 > (1495) 94.5 > (1495) 0.682 > (1495) 0 > (1495) 16 > (1495) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979110409a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 27.6250 119.4670 6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 119.0810 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 118.6150 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0640 119.8120 7.1390 N 0 0 2 0 0 0 0 0 0 0 0 0 30.6020 120.7930 8.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1060 120.5210 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 120.3390 9.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 120.0850 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 120.0240 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.2100 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 120.4530 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.6440 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 119.5200 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 119.7630 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.0740 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.5300 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9640 122.8470 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9890 123.7510 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 123.2830 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 122.1640 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 121.9100 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.1130 13.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.1570 14.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 119.7410 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.4670 15.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.7500 13.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3870 120.4460 5.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 121.2740 5.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 121.3510 4.3980 F 0 0 0 0 0 0 0 0 0 0 0 0 33.6620 120.7090 6.4060 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 122.5260 6.1270 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (1496) 52_2H42_II2608021409194979110409a > (1496) C#CC[NH+](Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)CC(F)(F)F > (1496) -13.6 > (1496) 431.4 > (1496) 0.89 > (1496) 99.0 > (1496) 0.522 > (1496) 1 > (1496) 14 > (1496) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497911069a RDKit 3D 30 36 0 0 0 0 0 0 0 0999 V2000 23.9830 123.5760 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 122.7120 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2500 123.1920 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9870 122.1060 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3880 121.8930 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 120.6410 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 120.4750 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 120.5950 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.9260 8.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3800 122.1870 7.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4990 122.6950 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 121.6280 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6820 120.6350 5.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5630 121.6000 6.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 119.8930 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 118.9480 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 118.3950 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 120.4500 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1230 120.1760 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.0620 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.2140 11.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.0720 12.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.0960 14.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 119.7170 14.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.4360 15.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.7720 13.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 119.5010 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 119.7050 10.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 120.9960 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 121.4060 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 15 9 1 0 26 20 1 0 14 10 1 0 17 15 1 0 M END > (1497) 52_2H42_II260802140919497911069a > (1497) Nc1nc2cc(-c3c(C4C5CCC(C5)C45CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1497) -13.6 > (1497) 401.47 > (1497) 3.6 > (1497) 94.5 > (1497) 0.684 > (1497) 0 > (1497) 13 > (1497) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979110780a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.1940 121.7790 6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0950 121.2430 7.1880 N 0 0 1 0 0 0 0 0 0 0 0 0 27.9180 119.7520 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8470 118.9270 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 119.4330 6.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2870 120.8870 6.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5470 121.7380 7.0660 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3100 121.6480 8.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.2430 8.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 120.1570 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 119.9780 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 119.8950 11.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0050 12.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.2000 12.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.2780 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 120.4660 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.3460 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 119.5950 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 120.9120 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.3780 10.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 122.6820 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1780 123.5820 9.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.1070 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 121.9990 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.7370 11.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.2820 13.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.4580 14.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.0550 15.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9310 16.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.8970 14.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9820 119.3140 7.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 7 2 1 0 15 10 1 0 25 16 2 0 31 5 1 0 30 13 1 0 24 19 1 0 M CHG 1 2 1 M END > (1498) 52_2H42_II2608021409194979110780a > (1498) C[NH+]1CCC2CC1CN(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1498) -13.6 > (1498) 420.5 > (1498) 0.42 > (1498) 102.2 > (1498) 0.556 > (1498) 1 > (1498) 16 > (1498) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979111318a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9530 123.8470 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 122.9420 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.3730 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8900 122.2550 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 121.9940 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 120.7270 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 120.5210 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.5420 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.7760 8.3910 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6540 121.2330 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2730 122.5200 6.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7150 119.5620 7.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3400 119.9560 7.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8490 118.7010 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1030 117.9200 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2880 118.7430 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.3280 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9530 120.1170 11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 120.1040 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.3040 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.3630 13.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 119.7840 14.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 119.8070 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.6800 15.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.9180 13.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 119.6110 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 119.8600 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.1720 10.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.6280 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M CHG 1 11 1 M END > (1499) 52_2H42_II2608021409194979111318a > (1499) Nc1nc2cc(-c3c(C(C[NH3+])C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1499) -13.6 > (1499) 393.47 > (1499) 1.83 > (1499) 122.2 > (1499) 0.624 > (1499) 1 > (1499) 13 > (1499) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979111601b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.3550 118.7510 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 119.5300 5.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5150 119.9860 7.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 32.6030 120.9370 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 122.3060 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 123.3590 6.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 122.1810 7.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.8310 8.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2720 120.5720 9.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 120.3440 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1050 120.0820 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 120.0480 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.2640 11.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.5230 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 120.7220 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0280 119.6330 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 119.8660 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 121.1340 10.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 121.5720 9.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 122.8380 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0230 123.7060 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 123.2720 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.1920 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 121.9470 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.1810 12.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.2570 14.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.7880 14.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.5090 15.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6940 119.7640 13.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1500) 52_2H42_II2608021409194979111601b > (1500) CCC1CC(=O)NC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1500) -13.6 > (1500) 392.42 > (1500) 1.9 > (1500) 123.6 > (1500) 0.625 > (1500) 0 > (1500) 13 > (1500) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979112291a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.9840 124.7990 5.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1400 123.9110 6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 123.9120 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 122.9090 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2670 122.3480 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 120.8430 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.2480 8.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.2140 10.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 119.8770 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.8050 11.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.0390 12.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.3430 12.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0520 120.4280 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 120.7490 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.7270 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 120.0740 11.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.3970 10.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.9480 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 123.2180 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1040 124.1790 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 123.5500 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 122.3970 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 122.0300 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.6160 13.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.2020 14.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1060 15.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0810 16.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.9780 13.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6560 122.3340 7.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7000 122.9580 7.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 1 0 29 30 1 0 30 2 2 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1501) 52_2H42_II2608021409194979112291a > (1501) Cc1cc(CCOc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)on1 > (1501) -13.6 > (1501) 406.4 > (1501) 2.23 > (1501) 129.8 > (1501) 0.516 > (1501) 0 > (1501) 16 > (1501) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979113769b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2140 123.6920 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2390 122.8590 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 123.2290 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2150 122.2090 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 121.9520 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1400 120.7850 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.5710 10.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5200 120.6370 9.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 120.9320 7.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 121.6950 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 123.0740 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2810 123.7320 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0930 123.0060 5.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0690 123.6660 4.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7730 124.8620 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8180 124.4530 3.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2550 123.0390 4.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9450 121.6690 5.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9930 121.0520 6.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 120.3970 9.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 120.1170 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.0740 11.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0440 120.3010 11.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 120.2190 12.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.2320 13.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 119.7820 14.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.4960 15.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 119.7770 13.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3040 119.7900 9.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 120.0370 9.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 121.2350 9.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1690 121.6610 9.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 17 14 1 0 M END > (1502) 52_2H42_II2608021409194979113769b > (1502) Nc1nc2cc(-c3c(Cc4ccc(N5CCC5)nc4)ccc4c3OCC(=O)N4)ccn2n1 > (1502) -13.6 > (1502) 427.47 > (1502) 2.51 > (1502) 110.7 > (1502) 0.515 > (1502) 0 > (1502) 12 > (1502) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979115024a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2710 124.3270 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1500 123.3490 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 123.6810 10.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 122.5110 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 122.1570 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7690 120.8930 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.6080 11.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0530 120.5700 9.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.8760 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 120.3270 7.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 121.2740 6.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0710 120.5420 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7810 121.5170 4.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4210 122.5870 5.4430 N 0 0 1 0 0 0 0 0 0 0 0 0 35.2030 123.6520 4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1700 124.8680 5.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3380 124.4650 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4470 123.3710 6.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8010 122.4190 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.2380 10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 119.9550 11.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.0070 12.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.3310 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.3400 13.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3680 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 119.7920 14.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.4820 15.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.6970 13.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 119.8450 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 120.1710 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 121.4990 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 122.0590 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 18 17 1 1 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 18 14 1 0 M CHG 2 10 1 14 1 M END > (1503) 52_2H42_II2608021409194979115024a > (1503) Nc1nc2cc(-c3c(C[NH2+]C4CC[NH+]5CCCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1503) -13.6 > (1503) 435.53 > (1503) -0.42 > (1503) 115.6 > (1503) 0.444 > (1503) 2 > (1503) 15 > (1503) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979117164b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8370 123.7480 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 122.8570 10.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 123.3120 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 122.2040 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.9600 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.6930 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.4940 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9720 120.5790 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.8260 8.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 119.7810 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.4940 5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2310 121.8680 6.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6610 121.7600 6.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1920 121.0060 5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6190 120.6400 5.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5210 120.1880 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0510 119.1980 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 122.1510 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.3690 9.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 120.1050 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0510 11.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.2440 11.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.1510 12.8930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2020 14.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.7740 14.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.5040 15.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.7720 13.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.5640 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.7960 10.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 121.1050 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 121.5410 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 15 1 0 M END > (1504) 52_2H42_II2608021409194979117164b > (1504) Nc1nc2cc(-c3c(N4CCC(OCC5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1504) -13.6 > (1504) 420.47 > (1504) 2.31 > (1504) 107.0 > (1504) 0.652 > (1504) 0 > (1504) 14 > (1504) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117380a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 28.2730 121.2640 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 121.6790 6.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4670 120.7430 5.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 119.3810 6.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5420 119.5000 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 120.3550 8.3770 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1060 120.3080 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.1030 10.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0100 120.0110 11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 120.1220 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.3350 12.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.4480 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7880 120.7300 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.6890 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 120.0140 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 121.3380 10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 121.8600 10.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1040 123.1430 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 124.0870 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.5000 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0260 122.3600 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 122.0240 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.4990 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 120.1630 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 120.0980 14.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0470 15.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 120.0430 13.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 121.7750 7.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6790 122.7060 7.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5920 123.7160 6.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 6 29 30 1 0 28 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 6 1 M END > (1505) 52_2H42_II2608021409194979117380a > (1505) CC1CCC[NH+](c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1CO > (1505) -13.6 > (1505) 409.47 > (1505) 0.62 > (1505) 119.2 > (1505) 0.503 > (1505) 1 > (1505) 17 > (1505) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117855b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 34.0040 122.7600 5.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 122.5460 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 123.5310 7.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5740 122.9000 7.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5370 121.5930 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.7030 8.1870 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0620 120.4390 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 120.0010 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.7700 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.9750 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.4240 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 120.6690 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8600 121.1900 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 122.6180 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2880 123.0410 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 122.1190 10.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 122.3400 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4910 121.1140 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2190 120.8020 9.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4090 120.1150 9.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 120.7520 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8700 120.3020 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.7040 13.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.1560 14.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 119.8810 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 119.7180 15.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 119.7600 13.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 119.3860 7.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 119.2620 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 119.1000 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 121.3280 6.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 6 28 29 1 0 29 30 1 0 5 31 2 0 31 2 1 0 12 7 1 0 22 13 2 0 30 28 1 0 27 10 1 0 21 16 1 0 M END > (1506) 52_2H42_II2608021409194979117855b > (1506) Cc1noc(C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C2CC2)n1 > (1506) -13.6 > (1506) 417.43 > (1506) 2.54 > (1506) 133.5 > (1506) 0.517 > (1506) 0 > (1506) 14 > (1506) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117876a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.3220 122.2610 7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9470 121.7320 7.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 33.0980 122.8320 6.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6800 122.3610 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5430 120.8630 5.7740 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0590 120.0650 6.9970 N 0 0 2 0 0 0 0 0 0 0 0 0 30.1220 118.9260 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.9300 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.6240 9.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 120.2400 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 119.9560 11.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.0670 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6660 120.4740 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.7670 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 121.2790 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4400 122.7040 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1630 123.1130 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 122.1830 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 122.3910 10.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3790 121.1670 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1130 120.8480 9.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3050 120.1740 10.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 120.8190 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7610 120.3790 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8320 120.6690 13.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.1340 14.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 119.8600 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.6490 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.8050 13.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 120.3490 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 120.5390 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 1 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 6 1 M END > (1507) 52_2H42_II2608021409194979117876a > (1507) CC1CCC([NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1507) -13.6 > (1507) 421.53 > (1507) 1.9 > (1507) 99.0 > (1507) 0.598 > (1507) 1 > (1507) 12 > (1507) A:MG502;A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979118993a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9560 123.7780 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 122.8940 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2170 123.3580 10.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 122.2540 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 122.0220 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.7580 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.5730 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.7360 9.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 121.1100 8.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6410 121.7620 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 122.0410 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 121.5120 5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0880 120.5620 6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 119.9800 7.5500 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6350 118.7620 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.0650 6.7680 F 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 117.8800 8.1800 F 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 118.0940 6.1390 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 120.5180 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 120.1620 11.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 120.0190 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.2210 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.0340 13.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.0150 14.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.5590 14.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.1990 15.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 119.6420 13.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 119.6200 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5720 119.8420 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 121.1470 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.5760 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 M END > (1508) 52_2H42_II2608021409194979118993a > (1508) Nc1nc2cc(-c3c(C4CC=CCC4C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1508) -13.6 > (1508) 429.4 > (1508) 3.92 > (1508) 94.5 > (1508) 0.602 > (1508) 0 > (1508) 14 > (1508) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979120613a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.7820 118.9860 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4550 119.5240 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 119.4880 7.6680 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4480 119.4540 6.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 119.9410 6.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.7900 5.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.5840 7.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.6470 8.2690 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2940 122.0920 7.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 123.2280 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2750 120.4020 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 120.0890 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 119.8550 11.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9190 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 120.2030 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.4380 10.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.6710 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 119.5830 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 119.8510 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 121.1620 10.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 121.6400 10.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 122.9360 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 123.8490 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 123.3500 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1020 122.2280 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 121.9470 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.2010 13.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5890 120.2930 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 119.7700 14.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.5170 15.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.6610 13.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1509) 52_2H42_II2608021409194979120613a > (1509) CCC1NC(=O)OC1(CC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1509) -13.6 > (1509) 422.45 > (1509) 2.43 > (1509) 132.9 > (1509) 0.588 > (1509) 0 > (1509) 14 > (1509) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979120733a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.8420 122.6580 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 121.2770 7.7230 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6120 120.4120 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 120.1750 5.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9640 119.4510 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0550 120.4560 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0540 121.3120 6.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6660 121.4240 5.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5100 8.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.3170 10.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 120.0850 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 119.9120 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9890 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.2410 12.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.4110 11.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6950 120.6760 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.5940 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 119.8880 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.2130 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 121.7080 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 123.0100 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 123.9380 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 123.4000 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9180 122.2680 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2910 121.9660 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.2890 13.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.3820 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 119.9110 14.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.7000 16.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.7890 13.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (1510) 52_2H42_II2608021409194979120733a > (1510) CC(CC1CCCO1)[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1510) -13.6 > (1510) 409.47 > (1510) 1.46 > (1510) 120.4 > (1510) 0.549 > (1510) 1 > (1510) 12 > (1510) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979120764a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.1710 120.2140 4.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1730 5.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7710 121.4110 6.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 122.5430 6.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 123.4670 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3370 122.9390 8.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 123.8070 9.3990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31.1440 121.6030 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.5240 8.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 120.3520 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.1880 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 120.0360 11.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 120.0680 12.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.2530 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.4000 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 120.5960 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 119.4700 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 119.7040 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 121.0090 10.6080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 121.4490 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 122.7580 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8670 123.6480 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 123.2110 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.1050 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 121.8620 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.2510 13.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.4060 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.9870 14.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 119.8030 16.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.8930 13.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1511) 52_2H42_II2608021409194979120764a > (1511) CCn1ncc(Cl)c1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1511) -13.6 > (1511) 423.86 > (1511) 2.77 > (1511) 112.4 > (1511) 0.522 > (1511) 0 > (1511) 14 > (1511) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121017a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.8590 124.2020 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 123.3240 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 124.0930 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4310 123.3790 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 122.1830 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 122.3240 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6170 121.2380 5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0740 121.3840 4.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5370 120.0340 6.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 119.9070 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.9300 8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1410 120.6530 9.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.2000 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.9150 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 120.0610 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.4970 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.8030 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9040 121.2580 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 122.6640 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 123.0190 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 122.0510 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 122.2020 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5420 120.9660 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2870 120.5910 9.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5090 120.0160 9.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 120.7070 10.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9630 120.3300 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.6920 13.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.1100 14.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.8370 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.6200 15.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.7860 13.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1512) 52_2H42_II2608021409194979121017a > (1512) CCCCc1cc(N)ncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1512) -13.6 > (1512) 429.48 > (1512) 3.3 > (1512) 133.4 > (1512) 0.443 > (1512) 0 > (1512) 13 > (1512) A:H613;A:N661;A:N662;A:S663;A:Y664;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121578b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.0410 120.2490 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7280 119.9000 6.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1410 120.8410 5.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 121.5360 4.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6240 120.8870 5.9180 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2060 122.2350 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 122.1320 7.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.7030 7.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0240 120.4310 9.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 120.2130 9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 119.9720 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9550 11.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.1750 11.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.4130 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.6240 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7920 119.5070 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.7520 10.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.0600 10.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 121.5120 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 122.8180 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9060 123.7160 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.2600 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.1470 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2550 121.8910 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.1150 12.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.1950 14.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7310 14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.4680 15.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.6900 13.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 119.9760 6.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1513) 52_2H42_II2608021409194979121578b > (1513) COC(=O)C1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1513) -13.6 > (1513) 407.39 > (1513) 1.48 > (1513) 130.1 > (1513) 0.493 > (1513) 0 > (1513) 13 > (1513) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979122763a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8060 123.8840 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 122.9560 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 123.3600 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 122.2220 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0630 121.9330 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5080 120.6600 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 120.4470 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.3480 9.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3870 8.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 121.7580 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 122.2930 6.6060 N 0 0 2 0 0 0 0 0 0 0 0 0 31.8130 121.2120 5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2420 121.5970 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1770 123.0990 6.5320 C 0 0 2 0 0 0 0 0 0 0 0 0 34.3670 123.6770 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5380 123.3400 6.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8760 123.2700 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 120.1490 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 120.0670 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.1640 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.3480 11.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.5040 13.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.0680 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.1060 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5140 120.0860 15.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 120.1010 13.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5550 119.5610 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 119.8350 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 121.1560 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 121.6450 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 M CHG 1 11 1 M END > (1514) 52_2H42_II2608021409194979122763a > (1514) Nc1nc2cc(-c3c(CC[NH+]4CCC(CO)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1514) -13.6 > (1514) 409.47 > (1514) -0.25 > (1514) 119.2 > (1514) 0.461 > (1514) 1 > (1514) 13 > (1514) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123372a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.0100 123.9570 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 123.0290 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 123.4290 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 122.2960 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 121.9960 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 120.7110 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.4620 10.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0230 120.3210 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.3840 8.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2640 119.6970 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4500 120.7400 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5010 121.6640 6.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 121.8080 7.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8410 122.4820 7.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7800 121.7220 6.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 122.4780 5.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.1280 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 120.0520 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.1630 12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.3640 11.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.5380 13.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.1250 14.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.1280 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0960 15.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.1000 13.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 119.6270 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.9120 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 121.2340 10.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 121.7220 10.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 25 19 1 0 M END > (1515) 52_2H42_II2608021409194979123372a > (1515) Nc1nc2cc(-c3c(C4CCCC4CCO)ccc4c3OCC(=O)N4)ccn2n1 > (1515) -13.6 > (1515) 393.45 > (1515) 2.58 > (1515) 114.8 > (1515) 0.628 > (1515) 0 > (1515) 12 > (1515) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123396a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.7660 120.6580 7.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 120.1250 7.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 119.4660 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 120.4130 7.4410 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8810 121.1780 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 121.7110 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 121.8380 7.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.5160 8.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.3270 9.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.9880 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 119.8120 11.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 119.9540 12.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6540 120.2780 12.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 120.4690 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6670 120.7570 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.6950 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 120.0110 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 121.3420 10.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.8610 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 123.1550 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0720 124.1030 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.5260 10.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 122.3790 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 122.0470 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.4680 13.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 119.9260 14.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 119.8220 14.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.7090 16.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 119.7920 13.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3930 119.6290 8.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1516) 52_2H42_II2608021409194979123396a > (1516) C#CCC1CCCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1516) -13.6 > (1516) 402.46 > (1516) 2.55 > (1516) 97.8 > (1516) 0.654 > (1516) 0 > (1516) 12 > (1516) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123671a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.2190 124.5520 5.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0240 123.0510 5.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 122.5530 6.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 123.3420 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3550 122.6280 8.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6260 121.3110 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8340 120.2080 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2910 120.1110 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.8180 10.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1300 119.7260 11.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.9300 12.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9150 120.2110 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.2900 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9670 120.5560 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 119.4760 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 119.7720 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 121.1030 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 121.6070 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2600 122.9130 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3240 123.8540 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5440 123.3050 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1890 122.1610 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 121.8480 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.3560 13.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.6210 14.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.0940 14.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.9750 15.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.8220 13.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 121.2420 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2830 120.0870 6.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 29 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1517) 52_2H42_II2608021409194979123671a > (1517) CCn1cnc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C > (1517) -13.6 > (1517) 403.45 > (1517) 2.43 > (1517) 112.4 > (1517) 0.541 > (1517) 0 > (1517) 14 > (1517) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979123883a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.7680 122.4330 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5320 121.9220 6.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4510 120.3950 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 122.5650 5.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 122.4300 6.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 121.2700 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4450 121.6200 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.7460 8.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.4840 9.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.2430 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.0040 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0030 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.2310 12.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.4690 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.6610 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.5260 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.7510 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.0580 10.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 121.4890 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 122.8050 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8190 123.6910 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.2680 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 122.1640 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 121.9280 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.1680 13.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.2910 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.8060 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.5480 15.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.7420 13.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5230 123.0330 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 123.5240 6.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 2 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1518) 52_2H42_II2608021409194979123883a > (1518) CC(C)Cn1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1518) -13.6 > (1518) 417.47 > (1518) 2.75 > (1518) 112.4 > (1518) 0.516 > (1518) 0 > (1518) 12 > (1518) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979124177b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.5080 120.4050 5.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 121.7390 5.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 122.5160 5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5570 122.3070 4.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8780 123.6420 6.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 123.5950 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 122.1190 7.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6410 121.8890 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.5330 8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.3520 9.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 120.1360 9.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.9470 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 119.9720 11.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.1790 11.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.3670 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 120.5560 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.4220 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.6510 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8450 120.9610 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5680 121.3980 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7210 122.7150 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7350 123.6060 10.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 123.1720 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6960 122.0630 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0960 121.8230 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.1460 12.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2890 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.8380 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.6180 15.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.7580 13.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1519) 52_2H42_II2608021409194979124177b > (1519) CN1C(=O)CCC1CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1519) -13.6 > (1519) 406.45 > (1519) 1.86 > (1519) 114.8 > (1519) 0.683 > (1519) 0 > (1519) 14 > (1519) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979125665b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.3830 121.8740 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 122.8810 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1470 122.8000 5.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 122.3270 5.6480 N 0 0 1 0 0 0 0 0 0 0 0 0 32.5270 120.9510 5.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3640 120.3870 5.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6680 120.8750 7.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5810 120.6420 8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.4830 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.2520 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 120.1030 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.1620 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6640 120.3660 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.5240 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6760 120.6990 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 119.5570 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.7720 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 121.0760 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.4990 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 122.8190 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 123.6990 10.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 123.2870 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7980 122.1850 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.9590 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 120.4760 13.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 119.9510 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7450 119.9850 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 119.9130 15.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 120.0350 13.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 122.3240 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1520) 52_2H42_II2608021409194979125665b > (1520) C=CC[NH+]1CCC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1520) -13.6 > (1520) 405.48 > (1520) 0.94 > (1520) 99.0 > (1520) 0.549 > (1520) 1 > (1520) 12 > (1520) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979125666a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8070 123.7550 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.8590 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 123.3080 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 122.1980 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.9490 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6200 120.6790 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.4770 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9020 120.5190 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 120.7650 8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9040 121.6480 7.1220 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6900 122.8740 7.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 123.0350 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8080 121.9990 5.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7520 121.8130 4.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0290 122.2900 5.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7660 120.9640 6.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3680 119.7600 6.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2760 120.2780 9.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 120.0340 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0250 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.2460 12.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.1950 13.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2420 14.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.7970 14.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.5420 15.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7630 13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.5530 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.7900 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 121.1010 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6260 121.5440 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 1 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 10 1 0 26 20 1 0 M END > (1521) 52_2H42_II2608021409194979125666a > (1521) Nc1nc2cc(-c3c(CC4CC=C(CO)C4O)ccc4c3OCC(=O)N4)ccn2n1 > (1521) -13.6 > (1521) 407.43 > (1521) 1.15 > (1521) 135.0 > (1521) 0.477 > (1521) 0 > (1521) 13 > (1521) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979125872a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.5200 123.3050 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 123.3550 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1490 122.7380 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 121.6060 7.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9550 120.6830 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3950 120.7660 5.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 119.6000 7.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.2810 8.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7880 120.1830 9.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 119.8630 9.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.7790 10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.0010 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.3140 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.4130 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 120.7480 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 119.7230 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 120.0780 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 121.4130 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.9700 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9360 123.2570 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0320 124.2320 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2310 123.5790 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.4160 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2020 122.0400 10.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.5840 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.2070 14.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 120.0710 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 120.0320 15.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 119.9290 13.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1522) 52_2H42_II2608021409194979125872a > (1522) CCCC1C(=O)OC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1522) -13.6 > (1522) 393.4 > (1522) 2.32 > (1522) 120.8 > (1522) 0.653 > (1522) 0 > (1522) 14 > (1522) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979126070a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.0350 124.0900 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 123.1310 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 123.4900 10.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8900 122.3420 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 122.0060 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 120.7350 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.4140 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.2140 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.1840 8.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4000 119.6090 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 120.5490 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 121.5890 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 122.4420 7.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9730 121.5540 5.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 120.6350 4.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1510 121.2710 3.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0670 122.3430 4.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3930 122.1950 5.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0920 122.3090 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.0070 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.9730 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.1320 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.3500 12.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.5680 13.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1360 14.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.1660 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1800 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 120.1050 13.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.6820 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 119.9920 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 121.3140 10.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.8460 10.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M CHG 1 17 1 M END > (1523) 52_2H42_II2608021409194979126070a > (1523) Nc1nc2cc(-c3c(CCCC(=O)N4CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1523) -13.6 > (1523) 436.5 > (1523) 0.04 > (1523) 131.5 > (1523) 0.517 > (1523) 1 > (1523) 13 > (1523) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979127950a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2290 124.1860 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1290 123.2220 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 123.5710 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 122.4150 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 122.0590 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 120.7610 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.4470 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 120.3550 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.5830 8.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5310 122.0990 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7170 122.3880 6.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 121.7220 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8400 122.3930 5.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9780 121.7670 5.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1960 120.5010 5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3750 119.7800 6.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 120.4240 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2350 119.6910 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.0800 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 119.8780 11.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0990 119.9450 12.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.2250 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.3520 13.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 119.8430 14.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.7430 14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 119.6010 16.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.7560 13.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.7160 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 120.0570 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 121.3940 10.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8550 121.9340 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 12 1 0 M END > (1524) 52_2H42_II2608021409194979127950a > (1524) Nc1nc2cc(-c3c(C4CCc5nncnc5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1524) -13.6 > (1524) 414.43 > (1524) 1.77 > (1524) 133.2 > (1524) 0.507 > (1524) 0 > (1524) 13 > (1524) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129776b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.0720 119.1380 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4830 119.4740 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 119.5890 7.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.6390 8.6910 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1900 121.3680 7.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 122.7480 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 123.3960 6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 122.7720 5.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 121.4420 6.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.7060 7.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8710 120.4160 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 120.1630 10.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.9860 11.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.0600 12.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.3230 12.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 120.5110 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6280 120.8240 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6050 119.8280 11.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 120.1620 11.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 121.4460 11.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7060 121.9810 10.9750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 123.2120 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0560 124.1450 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 123.5380 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 122.4190 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 122.0670 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.4680 13.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 119.9580 14.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.8920 15.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7780 16.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 119.9010 13.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1525) 52_2H42_II2608021409194979129776b > (1525) CC(C)C(c1ccncc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1525) -13.6 > (1525) 414.47 > (1525) 3.49 > (1525) 107.4 > (1525) 0.529 > (1525) 0 > (1525) 14 > (1525) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129994a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.9760 123.5600 9.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 122.6950 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 123.1680 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 122.0850 10.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 121.8780 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6440 120.6250 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.4720 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.4910 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.7180 8.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7560 122.0460 8.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 122.0110 6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 121.1150 6.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3910 121.6580 6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 120.7700 7.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 119.4130 6.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 119.6880 6.6640 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6740 119.5720 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.2430 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 120.0360 11.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0520 12.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2590 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.3090 13.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 119.8870 14.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 119.8210 15.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6860 16.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.8700 13.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.4710 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.6680 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 120.9660 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.3830 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 16 15 1 1 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 16 12 1 0 M CHG 1 14 1 M END > (1526) 52_2H42_II2608021409194979129994a > (1526) Nc1nc2cc(-c3c(N4CCC5C[NH2+]CC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1526) -13.6 > (1526) 406.47 > (1526) 0.33 > (1526) 114.4 > (1526) 0.565 > (1526) 1 > (1526) 13 > (1526) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979130836a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9320 123.8660 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.9380 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 123.3460 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 122.2100 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.9140 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 120.6270 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.3770 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 120.2030 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.2630 8.0970 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9880 119.3800 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 119.9930 5.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 121.3460 6.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 121.6630 7.4540 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6730 122.1920 7.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 123.5980 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 123.9470 8.5060 F 0 0 0 0 0 0 0 0 0 0 0 0 31.3230 124.1500 6.4130 F 0 0 0 0 0 0 0 0 0 0 0 0 32.2970 120.0160 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.9770 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.1260 12.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3280 11.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5500 13.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.1520 14.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.1720 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.1850 15.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.1070 13.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 119.5330 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 119.8160 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 121.1430 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.6290 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 26 20 1 0 M END > (1527) 52_2H42_II2608021409194979130836a > (1527) Nc1nc2cc(-c3c(C4CCCC4OC(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1527) -13.6 > (1527) 415.4 > (1527) 3.18 > (1527) 103.8 > (1527) 0.678 > (1527) 0 > (1527) 16 > (1527) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130944a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 32.1410 122.2150 7.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 121.9160 8.0450 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6980 122.0550 6.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.2790 7.4820 N 0 0 1 0 0 0 0 0 0 0 0 0 27.3600 121.0980 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.1320 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4390 122.1540 5.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1260 120.0540 8.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.4710 8.5580 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9840 120.2860 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.9680 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 119.7900 11.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.9430 12.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.2650 12.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.4330 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.7430 11.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.7010 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 120.0250 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 121.3440 10.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 121.8530 10.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0700 123.1170 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1710 124.0360 10.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 123.4680 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 122.3600 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 122.0340 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 120.3810 13.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.5160 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.9490 15.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7410 16.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.7440 13.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 6 5 6 1 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1528) 52_2H42_II2608021409194979130944a > (1528) CC1C[NH+](C(C)C)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1528) -13.6 > (1528) 407.5 > (1528) 1.34 > (1528) 99.0 > (1528) 0.609 > (1528) 1 > (1528) 14 > (1528) A:HOH86;A:H613;A:N662;A:I665;A:R667;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131834a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.6000 119.2280 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2900 119.7460 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2660 119.9220 7.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 120.1080 7.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7490 121.3310 6.1030 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3590 121.3540 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4420 121.8140 6.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 121.9440 7.7800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6490 122.5040 7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 120.5090 8.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3550 120.3270 9.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 120.0900 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1940 119.9120 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.9740 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9570 120.2060 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.3840 10.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 120.6120 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 119.5240 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 119.7870 10.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 121.0850 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 121.5560 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1960 122.8490 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2290 123.7610 10.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 123.2510 10.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1380 122.1360 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5180 121.8560 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 120.2020 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.4140 14.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 119.9060 14.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.6860 15.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 119.7670 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 6 6 7 1 0 8 7 1 6 8 9 1 0 8 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 9 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (1529) 52_2H42_II2608021409194979131834a > (1529) CC[NH2+]C1C2CCC(C2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1529) -13.6 > (1529) 419.51 > (1529) 1.77 > (1529) 111.2 > (1529) 0.597 > (1529) 1 > (1529) 14 > (1529) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979132049a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.9980 123.4360 5.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 122.8310 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 121.5530 6.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4670 121.6860 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.6440 8.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4770 119.4020 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1140 120.4110 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 120.2000 9.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0020 119.9780 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9690 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.1800 11.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 120.4030 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.6160 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8430 119.4980 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.7490 10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 121.0650 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 121.5180 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9690 122.8330 10.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9920 123.7370 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 123.2720 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 122.1550 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3290 121.8910 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.1190 13.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.2350 14.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.7780 14.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.5320 15.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.7230 13.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 122.9730 7.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 123.6840 7.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 4 28 2 0 28 29 1 0 29 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1530) 52_2H42_II2608021409194979132049a > (1530) Cc1cc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1 > (1530) -13.6 > (1530) 390.4 > (1530) 2.76 > (1530) 120.6 > (1530) 0.552 > (1530) 0 > (1530) 13 > (1530) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133113a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.2990 122.5010 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 123.2280 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 122.7600 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 121.4080 7.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.9740 6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5690 121.8360 5.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6840 119.6760 6.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 119.2550 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.3030 8.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.2760 9.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.0440 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.9950 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.1580 12.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7320 120.3780 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4450 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.6630 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7850 119.5460 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 119.7940 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 121.1070 10.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.5650 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.8780 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9500 123.7820 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 123.3160 10.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8730 122.1960 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 121.9360 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.5860 13.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.1740 14.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.1800 14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.1760 15.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 120.1200 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1531) 52_2H42_II2608021409194979133113a > (1531) CCCn1c(C)nnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1531) -13.6 > (1531) 404.43 > (1531) 2.29 > (1531) 125.2 > (1531) 0.534 > (1531) 0 > (1531) 14 > (1531) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979133818a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.2570 117.9060 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 118.6370 7.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 119.9740 6.6650 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6860 120.1390 5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 121.5090 6.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1790 122.0550 5.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8890 121.1670 4.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5540 123.2100 5.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1990 122.1770 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 121.0510 7.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0020 120.7090 9.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 120.4960 9.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 120.1980 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.1190 11.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3320 11.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1760 120.6270 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.8300 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 119.7200 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 119.9550 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 121.2470 10.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 121.6900 10.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 122.9820 10.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 123.8660 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 123.4250 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 122.3260 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 122.0780 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8920 120.2110 12.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2380 13.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.7750 14.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.4620 15.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.7960 12.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 5 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1532) 52_2H42_II2608021409194979133818a > (1532) COC1CN(C(C)=O)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1532) -13.6 > (1532) 422.45 > (1532) 1.27 > (1532) 124.1 > (1532) 0.651 > (1532) 0 > (1532) 13 > (1532) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979134915b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.4010 122.9160 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0480 123.5570 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0770 123.4570 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 122.7060 7.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 122.8000 6.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 121.9040 6.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0150 121.7200 5.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2530 121.2950 7.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.2700 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.1560 9.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9310 10.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.8370 11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.9800 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2110 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.3020 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 120.5330 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.4250 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.6860 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.0030 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 121.4690 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 122.7800 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9470 123.6930 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 123.2040 10.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 122.0810 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 121.8080 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.3000 13.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.5560 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.0740 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 119.9410 15.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.8630 13.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 121.7920 8.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1533) 52_2H42_II2608021409194979134915b > (1533) CCCc1nc(C)c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (1533) -13.6 > (1533) 418.46 > (1533) 3.15 > (1533) 120.6 > (1533) 0.511 > (1533) 0 > (1533) 15 > (1533) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135333b RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 30.1220 119.0510 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.3900 8.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2390 121.3330 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 120.5940 6.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 121.0070 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9710 120.5030 5.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5470 122.2000 6.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7220 121.8610 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8880 121.9220 7.0270 F 0 0 0 0 0 0 0 0 0 0 0 0 34.6020 120.5940 8.1680 F 0 0 0 0 0 0 0 0 0 0 0 0 34.8190 122.6700 8.7810 F 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 120.2200 9.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 120.0010 9.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 119.8440 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 119.9170 12.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1450 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.2980 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.5250 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 119.4130 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3960 119.6730 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 120.9930 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 121.4580 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 122.7720 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8970 123.6850 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.2010 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.0760 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2190 121.8040 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8630 120.1730 13.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.3430 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.8710 14.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6830 15.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.7360 13.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1534) 52_2H42_II2608021409194979135333b > (1534) CC(COC(=O)CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1534) -13.6 > (1534) 449.39 > (1534) 2.91 > (1534) 120.8 > (1534) 0.575 > (1534) 0 > (1534) 11 > (1534) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979136734a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1890 123.9100 9.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0260 122.9250 10.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 123.2700 10.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 122.1130 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1950 121.7790 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 120.4970 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.2840 10.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8770 120.1380 9.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.0140 8.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 121.0280 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 120.4710 6.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0540 121.1140 6.2810 N 0 0 1 0 0 0 0 0 0 0 0 0 33.5730 121.7680 4.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2710 123.0350 5.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2060 123.5060 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2470 122.2270 7.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7390 122.2300 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4230 122.6310 6.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9780 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 119.9870 11.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 120.1300 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.2740 12.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.4850 13.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.1090 14.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.2210 14.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.3020 15.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 120.1630 13.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6360 119.4240 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.7360 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 121.0720 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.6280 10.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 16 17 1 6 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 12 1 0 27 21 1 0 18 14 1 0 M CHG 2 12 1 18 1 M END > (1535) 52_2H42_II2608021409194979136734a > (1535) Nc1nc2cc(-c3c(CCC[NH+]4CC5CC4C[NH2+]5)ccc4c3OCC(=O)N4)ccn2n1 > (1535) -13.6 > (1535) 421.51 > (1535) -1.16 > (1535) 115.6 > (1535) 0.415 > (1535) 2 > (1535) 13 > (1535) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137188a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.4200 121.9400 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7160 121.1400 6.5120 N 0 0 2 0 0 0 0 0 0 0 0 0 34.0340 122.0150 5.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 122.0850 5.9220 C 0 0 2 0 0 0 0 0 0 0 0 0 32.4480 123.0420 6.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 122.4930 7.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 121.2320 7.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.3250 8.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.1410 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.9000 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9290 119.7690 11.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 119.8980 12.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.1480 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.2660 11.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.5040 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.4440 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.7530 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 121.0730 10.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 121.5970 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0460 122.8900 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 123.8390 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 123.2510 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 122.1000 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 121.7720 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.2250 13.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.4520 14.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.9430 14.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.7710 16.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7460 13.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.7500 6.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6390 120.2240 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 1 31 2 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (1536) 52_2H42_II2608021409194979137188a > (1536) C[NH+]1CC2ON=C(Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)C2C1 > (1536) -13.6 > (1536) 420.45 > (1536) -0.25 > (1536) 120.6 > (1536) 0.538 > (1536) 1 > (1536) 12 > (1536) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979137518a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.5470 119.1740 6.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 119.3430 7.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.6720 8.1500 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2180 120.5000 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 120.2620 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 120.0760 11.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 120.1290 12.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.3570 12.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.5410 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8720 120.7690 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 119.6720 10.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6350 119.9310 10.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 121.2360 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9040 121.6980 10.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 122.9920 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0760 123.8940 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 123.4140 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0180 122.3040 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 122.0320 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.3520 13.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.5390 14.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.0460 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.8330 15.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.9210 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3960 121.8020 7.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 123.1420 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 123.7580 6.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 125.5800 6.6780 Br 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 122.7370 6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 121.5340 6.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 9 4 1 0 19 10 2 0 30 25 1 0 24 7 1 0 18 13 1 0 M END > (1537) 52_2H42_II2608021409194979137518a > (1537) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cc(Br)cn1 > (1537) -13.6 > (1537) 468.32 > (1537) 3.27 > (1537) 112.4 > (1537) 0.476 > (1537) 0 > (1537) 14 > (1537) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138036a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0120 123.6070 10.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 122.7150 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.1630 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.0520 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 121.8090 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 120.5390 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 120.3480 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.2310 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 120.2890 8.5730 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0670 119.3480 7.5480 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3580 119.9090 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 121.3400 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5200 122.2640 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 121.6630 8.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1370 121.5280 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7870 120.0900 6.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 119.1370 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.0700 10.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 120.0150 11.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.1160 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2790 12.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.4210 13.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1630 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 120.1310 14.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.1150 16.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0740 13.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.4090 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 119.6450 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 120.9550 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 121.3970 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 17 10 1 0 M CHG 1 9 1 M END > (1538) 52_2H42_II2608021409194979138036a > (1538) Nc1nc2cc(-c3c([NH+]4C5CCCC4CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1538) -13.6 > (1538) 405.48 > (1538) 1.93 > (1538) 99.0 > (1538) 0.605 > (1538) 1 > (1538) 15 > (1538) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979138621b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 36.1470 124.0710 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9390 123.2240 6.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6620 123.4260 7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 122.3610 6.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4820 121.9910 6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 120.4850 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1470 8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.1440 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 119.9720 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 119.9710 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0250 120.1310 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.2950 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.3040 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 120.4880 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 119.3510 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 119.5740 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 120.8820 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 121.3120 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7130 122.6310 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7210 123.5160 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 123.0950 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 121.9890 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0950 121.7550 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.5060 13.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.1590 14.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.2190 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.2640 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 120.1490 13.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 121.6100 5.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9740 122.1100 5.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 1 0 29 30 1 0 30 2 2 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1539) 52_2H42_II2608021409194979138621b > (1539) Cc1cc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)[nH]n1 > (1539) -13.6 > (1539) 403.45 > (1539) 2.52 > (1539) 123.2 > (1539) 0.47 > (1539) 0 > (1539) 14 > (1539) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979138829b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.4220 124.5610 4.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7350 124.2040 5.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6610 124.5430 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3300 122.7180 5.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 122.4440 6.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 121.2980 6.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4350 121.7580 7.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.9360 8.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.6250 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.4600 9.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 120.1570 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0210 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.1850 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1230 120.4910 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.6670 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.5350 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.7600 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 121.0650 10.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 121.4930 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 122.8080 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.6920 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 123.2690 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7840 122.1680 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 121.9320 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.0000 13.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.0530 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 119.6300 14.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.3120 15.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.6940 13.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 123.0970 7.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 123.5230 6.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 2 0 30 31 1 0 31 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1540) 52_2H42_II2608021409194979138829b > (1540) CC(C)Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1 > (1540) -13.6 > (1540) 418.46 > (1540) 3.09 > (1540) 120.6 > (1540) 0.511 > (1540) 0 > (1540) 15 > (1540) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979140219a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.5870 121.5120 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0670 122.8140 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4660 124.0030 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5560 122.8330 7.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4040 122.9950 9.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 121.6420 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 121.5780 6.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4760 120.5190 5.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1590 119.4730 6.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6280 119.4860 7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.5610 8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.4420 9.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.1730 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 120.0470 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1650 12.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.4020 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.5330 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.7420 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.6510 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 119.9000 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.1890 10.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 121.6390 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 122.9280 10.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8610 123.8180 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 123.3440 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7930 122.2470 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1880 121.9810 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8950 120.5680 13.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.1010 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.0800 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4810 120.0190 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 120.0620 13.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1541) 52_2H42_II2608021409194979140219a > (1541) CC(C)C(O)c1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1541) -13.6 > (1541) 429.48 > (1541) 3.67 > (1541) 114.8 > (1541) 0.456 > (1541) 0 > (1541) 15 > (1541) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140564a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1570 123.9330 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 123.0200 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.4290 10.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0800 122.3090 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 122.0210 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9110 120.7490 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.5060 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2380 120.4500 9.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.6350 8.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9920 122.0650 7.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 122.3010 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 121.1510 6.1220 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4600 121.6460 4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8000 122.3670 4.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8750 121.4440 4.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7660 120.1130 5.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 119.5460 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 120.2560 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1140 120.1070 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2480 120.1480 12.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 120.3480 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.4580 13.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.9680 14.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 119.9770 14.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.8920 15.7380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 120.0200 13.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 119.6610 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6660 119.9360 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 121.2480 10.2450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 121.7250 10.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 9 1 0 26 20 1 0 M END > (1542) 52_2H42_II2608021409194979140564a > (1542) Nc1nc2cc(-c3c(C4CCC(CCO)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1542) -13.6 > (1542) 407.47 > (1542) 2.97 > (1542) 114.8 > (1542) 0.613 > (1542) 0 > (1542) 12 > (1542) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497914351b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1340 124.0120 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0550 123.0700 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 123.4390 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 122.2910 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.9590 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7520 120.6820 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.3900 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.1940 9.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.2550 8.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 119.5420 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 120.4050 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1180 120.4460 5.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9630 119.7390 6.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 121.7160 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 121.8320 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.7730 6.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 120.2360 7.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1210 119.5480 8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.9140 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 119.8450 11.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 120.0450 12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.3130 12.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9590 120.5750 13.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.1550 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 120.1020 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 120.0920 15.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.9970 13.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.6170 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.9280 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 121.2570 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 121.7770 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 13 11 1 0 M CHG 1 16 1 M END > (1543) 52_2H42_II260802140919497914351b > (1543) Nc1nc2cc(-c3c(C4(CC5CC5)CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1543) -13.6 > (1543) 419.51 > (1543) 1.7 > (1543) 111.1 > (1543) 0.596 > (1543) 1 > (1543) 15 > (1543) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915257a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.4430 119.2510 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8080 118.8230 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 117.3490 6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 118.9480 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 120.1730 7.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 32.3910 119.7710 7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.8650 5.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 121.1440 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 122.5360 6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 122.4410 8.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7880 121.0360 8.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2510 120.6800 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 120.4970 10.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1030 120.1490 11.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0090 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 120.2190 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.5610 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.8120 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 119.7340 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 120.0130 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 121.3270 10.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 121.8120 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1600 123.1090 10.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 124.0300 10.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 123.5140 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 122.3870 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4800 122.0910 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.0600 13.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.0650 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.5870 14.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.2360 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7130 119.6430 13.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1544) 52_2H42_II260802140919497915257a > (1544) CC(C)CC1(CO)CCCN1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1544) -13.6 > (1544) 436.52 > (1544) 2.69 > (1544) 118.0 > (1544) 0.563 > (1544) 0 > (1544) 16 > (1544) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497915286a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.0030 123.8480 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 122.9200 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 123.3250 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1910 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.8950 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 120.6090 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1450 120.3590 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.2820 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.4360 8.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 119.1920 7.7540 S 0 0 0 0 0 0 0 0 0 0 0 0 29.3980 120.1270 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 121.3010 6.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 121.4800 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3740 122.7930 7.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 122.9270 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7160 123.7330 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.0310 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 119.8560 11.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.9350 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.1860 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.2140 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.3760 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.8760 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 119.6690 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.7350 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 119.5170 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 119.7990 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9920 121.1240 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 121.6110 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 2 0 16 14 1 0 25 19 1 0 M END > (1545) 52_2H42_II260802140919497915286a > (1545) Nc1nc2cc(-c3c(-c4scnc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1545) -13.6 > (1545) 404.46 > (1545) 3.31 > (1545) 107.4 > (1545) 0.542 > (1545) 0 > (1545) 14 > (1545) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915378c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.0220 118.8510 3.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6220 119.5630 4.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3310 119.0550 5.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6990 120.5460 4.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 121.3350 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 120.6010 6.4900 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1610 119.7880 5.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 119.4610 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 119.3560 7.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.6340 8.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8820 120.4070 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.1290 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.9360 11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 120.0080 12.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.2770 12.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.4850 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 120.7680 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 119.6980 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 120.0130 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.3500 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 121.8730 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 123.1790 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0350 124.1320 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 123.5460 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 122.3920 10.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 122.0620 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.4100 13.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 119.8960 14.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.8190 14.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.6970 15.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.8330 13.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2340 121.5000 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1546) 52_2H42_II260802140919497915378c > (1546) CC(C)=CC[NH+]1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1546) -13.6 > (1546) 435.51 > (1546) 1.23 > (1546) 108.2 > (1546) 0.532 > (1546) 1 > (1546) 14 > (1546) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497918155a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9700 123.9170 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 123.0100 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 123.4250 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 122.3110 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2960 122.0360 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 120.7770 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.5400 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.5580 9.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.8370 7.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 121.8830 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 121.7770 6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9300 123.0590 6.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0710 123.4530 5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4520 123.0490 6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9710 124.4140 5.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5190 124.9220 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 123.9060 7.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3510 123.2030 7.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.2890 9.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 120.0140 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.0110 11.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.2720 11.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.2260 12.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.2830 14.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.7670 14.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.4760 15.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7140 13.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 119.6840 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5070 119.9440 9.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 121.2470 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 121.7110 10.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 13 1 0 M END > (1547) 52_2H42_II260802140919497918155a > (1547) Nc1nc2cc(-c3c(Cc4cn(C5CCC5)nn4)ccc4c3OCC(=O)N4)ccn2n1 > (1547) -13.6 > (1547) 416.45 > (1547) 2.22 > (1547) 125.3 > (1547) 0.522 > (1547) 0 > (1547) 12 > (1547) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497919604a RDKit 3D 28 33 0 0 0 0 0 0 0 0999 V2000 24.0160 123.8690 10.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9550 122.9260 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 123.3090 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1650 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 121.8460 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6770 120.5530 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.2830 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 120.1150 9.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.2300 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 121.5070 7.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0340 122.7760 8.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 123.7490 7.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 122.8560 6.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 121.5700 6.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2670 121.6920 6.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.8290 9.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 119.7250 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 119.9120 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7070 120.1920 11.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.3340 12.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.5150 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 120.0200 14.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8860 15.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7890 13.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 119.4770 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 119.7820 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.1140 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 121.6200 10.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 1 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 14 10 1 0 24 18 1 0 15 10 1 0 M END > (1548) 52_2H42_II260802140919497919604a > (1548) Nc1nc2cc(-c3c(CC45CCCC4O5)ccc4c3OCC(=O)N4)ccn2n1 > (1548) -13.6 > (1548) 377.4 > (1548) 2.17 > (1548) 107.1 > (1548) 0.678 > (1548) 0 > (1548) 12 > (1548) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921130a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.2200 123.9200 9.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.9730 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 123.3400 10.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 122.1940 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 121.8660 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7820 120.5700 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2330 120.2820 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.1420 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 120.2830 8.3440 N 0 0 2 0 0 0 0 0 0 0 0 0 30.6580 119.1230 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 119.7220 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 121.2060 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7620 121.5800 7.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2620 121.9540 7.5120 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9270 121.2500 6.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 123.4790 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 124.0740 8.2140 F 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 123.9020 6.1650 F 0 0 0 0 0 0 0 0 0 0 0 0 33.6370 123.8840 7.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.8470 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.6940 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 119.8350 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8010 120.1290 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.2340 13.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.3200 14.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 119.8250 14.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.6330 15.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 119.6540 13.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 119.5040 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 119.8220 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 121.1560 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 121.6750 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 M CHG 1 9 1 M END > (1549) 52_2H42_II260802140919497921130a > (1549) Nc1nc2cc(-c3c([NH+]4CCCC4C(O)C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1549) -13.6 > (1549) 449.41 > (1549) 0.91 > (1549) 119.2 > (1549) 0.472 > (1549) 1 > (1549) 15 > (1549) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921260a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.7270 121.6650 4.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 121.6220 5.7620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7930 122.4460 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2020 123.8680 6.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 121.8950 7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 122.5410 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5330 121.3710 7.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 121.1140 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 119.9060 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5250 119.4300 7.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.3470 8.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.2550 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 119.9720 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.8620 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 120.0110 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.2740 12.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 120.3960 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.6590 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 119.5710 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2950 119.8590 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8850 121.1850 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6280 121.6740 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.9820 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8960 123.9120 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 123.3810 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 122.2470 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 121.9430 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.4760 13.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 119.9760 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.9500 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 119.8990 15.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.9160 13.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1550) 52_2H42_II260802140919497921260a > (1550) COC(C)(C)Cn1ccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1550) -13.6 > (1550) 433.47 > (1550) 2.6 > (1550) 121.6 > (1550) 0.496 > (1550) 0 > (1550) 13 > (1550) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497921351a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.4990 122.8310 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1850 121.5590 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4850 121.3510 6.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6810 120.0620 6.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4830 119.4650 6.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5360 120.4230 6.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.2420 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5190 119.3750 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.1430 8.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3760 121.4490 7.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0230 120.1000 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 119.8320 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.7800 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 119.9820 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.2410 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.3120 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7430 120.5840 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5010 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.7960 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 121.1250 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 121.6240 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0160 122.9270 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0780 123.8640 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 123.3210 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 122.1810 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3370 121.8730 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.4950 13.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.1040 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.0480 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0350 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.9410 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1551) 52_2H42_II260802140919497921351a > (1551) Cc1nccn1CCC(O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1551) -13.6 > (1551) 419.45 > (1551) 1.94 > (1551) 132.6 > (1551) 0.45 > (1551) 0 > (1551) 12 > (1551) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497921484b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.5660 123.4380 7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 122.2080 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 120.8660 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.2350 8.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3220 120.1330 9.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.8210 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 119.7190 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2920 119.9320 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 120.2340 11.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.3320 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0030 120.6140 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0470 119.5490 10.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 119.8510 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 121.1670 10.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0650 121.6620 10.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2560 122.9540 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3020 123.8820 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5270 123.3340 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1960 122.2070 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 121.8900 10.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0490 120.3760 12.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.6520 14.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 120.0930 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.9580 15.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.8100 13.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9700 120.0780 6.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8160 120.9030 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 122.2060 6.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 123.3630 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1430 122.9730 4.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 124.1150 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 28 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1552) 52_2H42_II260802140919497921484b > (1552) Cc1c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ncn1C(C)C > (1552) -13.6 > (1552) 417.47 > (1552) 2.99 > (1552) 112.4 > (1552) 0.528 > (1552) 0 > (1552) 12 > (1552) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497922037a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1890 124.0980 10.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0460 123.1300 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 123.4740 10.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.3150 10.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 121.9600 11.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 120.6570 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.3620 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8340 120.2000 10.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.2870 8.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 119.6040 7.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0690 120.3400 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.7810 6.0100 N 0 0 2 0 0 0 0 0 0 0 0 0 33.5700 119.8160 6.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8260 120.6710 6.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3810 122.0470 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1690 122.8250 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1940 123.2570 6.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 122.0880 6.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 119.9570 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.8650 11.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.0080 12.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.2540 12.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.4600 13.7630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.0460 15.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 120.0010 15.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.9680 16.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.9340 14.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 119.6060 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 119.9460 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 121.2890 10.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.8350 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 17 15 1 0 M CHG 1 12 1 M END > (1553) 52_2H42_II260802140919497922037a > (1553) Nc1nc2cc(-c3c(CCC[NH+]4CCC5(CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1553) -13.6 > (1553) 419.51 > (1553) 1.31 > (1553) 99.0 > (1553) 0.579 > (1553) 1 > (1553) 14 > (1553) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497922485b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 34.8680 122.2070 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3880 122.8600 5.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 124.2910 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3330 122.0000 5.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9310 120.8060 4.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 122.8370 4.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 121.5260 6.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4440 121.1320 6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.6840 7.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 120.4510 9.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.2700 9.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 120.0610 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.0460 11.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.2340 11.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.4320 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.6430 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.5450 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 119.7850 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.0750 10.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6570 121.5160 10.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.8110 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8080 123.6950 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.2440 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 122.1490 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 121.8970 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.1860 12.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4560 120.2690 14.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.8590 14.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.6330 15.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.8180 13.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 4 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1554) 52_2H42_II260802140919497922485b > (1554) CC(C)C(C)(O)C#CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1554) -13.6 > (1554) 405.46 > (1554) 2.26 > (1554) 114.8 > (1554) 0.576 > (1554) 0 > (1554) 13 > (1554) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923158b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.3880 122.5500 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9560 122.9250 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3690 124.0110 6.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 123.9160 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8760 122.8240 7.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6400 122.3100 8.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2690 120.9310 7.5470 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4800 121.0290 6.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.2260 8.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3430 119.7150 8.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9710 120.1570 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 119.8680 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 119.7700 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 119.9650 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2560 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1420 120.3520 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7020 120.6700 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.6330 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 119.9750 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 121.3090 10.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 121.8510 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0790 123.1430 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1090 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 123.4810 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.3240 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 121.9650 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.4030 13.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5200 120.6140 14.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.0880 14.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.9470 16.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.8410 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 122.1960 7.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 5 32 1 0 32 2 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1555) 52_2H42_II260802140919497923158b > (1555) Cc1ccn(CC(C)C(=O)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1555) -13.6 > (1555) 431.46 > (1555) 2.33 > (1555) 129.4 > (1555) 0.464 > (1555) 0 > (1555) 16 > (1555) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497923316a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.3510 121.6160 5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 121.1150 6.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2280 121.6670 6.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 119.5760 6.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 119.1500 7.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.4510 8.7250 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0580 120.2850 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.9500 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 119.7940 11.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 119.9640 12.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.2720 12.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1730 120.4210 11.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.6580 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 119.5520 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5070 119.8230 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 121.1470 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 121.6290 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 122.9410 10.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1970 123.8630 9.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 123.3500 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 122.2200 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.9360 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7410 120.3850 13.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.5220 14.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 119.9870 15.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 119.7990 16.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.7840 14.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2940 121.4780 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 121.2840 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0490 122.9330 8.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 28 30 1 0 28 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M CHG 1 3 1 M END > (1556) 52_2H42_II260802140919497923316a > (1556) CC1([NH3+])CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1(C)C > (1556) -13.6 > (1556) 407.5 > (1556) 2.21 > (1556) 122.2 > (1556) 0.601 > (1556) 1 > (1556) 14 > (1556) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497923592c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.2000 122.7850 7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 122.4690 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 123.5000 8.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3360 121.0700 7.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8040 120.9340 5.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 119.4830 5.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5540 118.8660 6.5530 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4520 119.6790 6.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 119.4270 7.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2410 120.6710 8.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8250 120.4460 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 120.1580 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.9530 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.0170 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.2880 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 120.5040 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.7930 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5770 119.7370 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 120.0490 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 121.3690 10.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.8800 10.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 123.1710 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9540 124.1110 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 123.5360 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.3990 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 122.0720 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8400 120.4110 13.3040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 119.8680 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.8020 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.6670 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.8320 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 9 8 1 6 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 9 7 1 0 31 14 1 0 25 20 1 0 M END > (1557) 52_2H42_II260802140919497923592c > (1557) C=C(C)C1CCC2OC2C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1557) -13.6 > (1557) 417.47 > (1557) 3.15 > (1557) 107.1 > (1557) 0.501 > (1557) 0 > (1557) 15 > (1557) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924016c RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.9030 123.5640 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 122.7050 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1660 123.1830 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 122.1010 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 121.8930 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8250 120.6460 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.4880 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1580 120.5700 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.8270 8.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6810 121.5450 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 122.8910 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 123.6550 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6970 122.7760 5.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6610 121.4370 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.6710 6.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 120.3970 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 120.1590 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.0960 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 120.2620 11.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9460 120.1590 13.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.2240 14.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.8330 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 119.5840 15.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.8410 13.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 119.5050 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 119.7050 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 120.9910 10.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 121.3930 10.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 10 1 0 24 18 1 0 M END > (1558) 52_2H42_II260802140919497924016c > (1558) Nc1nc2cc(-c3c(CC4=CCC=CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1558) -13.6 > (1558) 373.42 > (1558) 3.13 > (1558) 94.5 > (1558) 0.688 > (1558) 0 > (1558) 12 > (1558) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924111a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.0380 123.8990 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 123.0240 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 123.4240 10.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 122.3520 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 122.0880 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8840 120.8540 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.6500 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2140 120.5610 9.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.8300 7.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 119.8380 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 118.6430 7.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.3910 5.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 121.7480 5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 122.1270 7.2920 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8810 123.0650 7.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 123.0060 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2940 122.4590 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6480 123.0010 7.9700 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5610 120.2070 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0720 119.9790 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 120.0830 11.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8830 120.4080 11.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0320 120.5450 12.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 119.9470 13.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 119.8510 14.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7010 15.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 119.8730 13.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 119.8020 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 120.0590 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 121.3210 9.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 121.7620 9.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 M END > (1559) 52_2H42_II260802140919497924111a > (1559) Nc1nc2cc(-c3c(N4C(=O)OCC4CCCF)ccc4c3OCC(=O)N4)ccn2n1 > (1559) -13.6 > (1559) 426.41 > (1559) 2.38 > (1559) 124.1 > (1559) 0.642 > (1559) 0 > (1559) 13 > (1559) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497924440a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.2530 122.7430 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 121.5180 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3550 121.9230 6.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7030 120.6930 6.3560 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6510 120.8230 4.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 119.4030 6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.2280 8.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9820 120.1780 9.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.9440 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 119.9100 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 120.1030 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.3350 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.3750 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.6390 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.5600 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.8530 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.1790 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 121.6740 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 122.9760 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0070 123.9060 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 123.3700 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.2350 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 121.9280 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5840 13.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.2280 14.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.2000 14.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.2190 15.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 120.0880 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 1 M END > (1560) 52_2H42_II260802140919497924440a > (1560) CC1(C)C([NH3+])CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1560) -13.6 > (1560) 379.44 > (1560) 1.43 > (1560) 122.2 > (1560) 0.622 > (1560) 1 > (1560) 15 > (1560) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497924532b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.4520 123.2950 7.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 122.0940 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 122.0790 5.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2350 120.7450 5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3080 120.2150 4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6130 119.6900 5.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3680 120.3410 4.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 121.3120 4.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.9280 6.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6650 120.8020 7.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 120.3350 7.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1390 120.2160 9.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.9230 9.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 119.7880 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1780 119.9490 12.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.2360 11.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.3650 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8410 120.6280 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9000 119.5670 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5930 119.8510 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 121.1490 10.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 121.6430 10.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9170 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0980 123.8330 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 123.3060 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 122.1860 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3940 121.8850 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.3520 12.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.5090 14.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.9930 14.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.8250 15.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7080 119.7900 13.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 2 1 0 17 12 1 0 27 18 2 0 8 5 1 0 32 15 1 0 26 21 1 0 M END > (1561) 52_2H42_II260802140919497924532b > (1561) Cc1nc(C2CCC2)nn1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1561) -13.6 > (1561) 430.47 > (1561) 2.53 > (1561) 125.2 > (1561) 0.509 > (1561) 0 > (1561) 10 > (1561) A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497925159a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.7840 123.7070 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 122.8260 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 123.2760 10.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 122.1800 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 121.9440 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6330 120.6920 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.5030 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9760 120.5610 9.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.8500 8.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 121.4480 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4760 122.8270 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 123.4460 6.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2680 122.6770 6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 123.3170 5.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6100 123.7660 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5130 122.5730 4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2150 121.3250 6.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 120.7030 7.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.3980 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8590 120.1350 11.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.0600 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.2460 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7240 120.1450 13.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.1740 14.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 119.7560 14.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2140 119.4770 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.7750 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 119.5710 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.7960 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.0890 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.5200 10.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 14 1 0 M END > (1562) 52_2H42_II260802140919497925159a > (1562) Nc1nc2cc(-c3c(Oc4ccc(C5CC5)nn4)ccc4c3OCC(=O)N4)ccn2n1 > (1562) -13.6 > (1562) 415.41 > (1562) 2.77 > (1562) 129.6 > (1562) 0.52 > (1562) 0 > (1562) 13 > (1562) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497925454b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1740 124.1840 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0660 123.2180 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.5590 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 122.4010 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 122.0420 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.7460 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.4260 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9290 120.2550 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 120.3730 8.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 119.7570 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3480 120.8550 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 122.1920 7.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 123.1580 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 123.5040 7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 122.3740 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 121.0080 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.9570 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.8380 11.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.0010 12.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.2910 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.5030 13.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 120.0940 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.9770 15.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.9050 16.2240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.8940 13.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.7060 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 120.0490 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 121.3850 10.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 121.9260 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M END > (1563) 52_2H42_II260802140919497925454b > (1563) Nc1nc2cc(-c3c(OCC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1563) -13.6 > (1563) 393.45 > (1563) 3.27 > (1563) 103.8 > (1563) 0.705 > (1563) 0 > (1563) 14 > (1563) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926315c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.1890 121.0130 5.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7190 121.9060 5.9170 S 0 0 0 0 0 0 0 0 0 0 0 0 34.9310 122.4340 7.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3890 122.7960 4.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4610 120.6360 6.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0610 121.0880 5.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0780 119.9070 5.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8070 119.3950 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 120.5050 7.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1110 120.3470 9.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 120.1820 9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0230 119.9840 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.9700 11.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.1500 11.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.3380 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 120.6000 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8200 119.5190 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.8130 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 121.1370 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 121.6350 10.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 122.9330 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 123.8640 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 123.3270 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 122.1910 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 121.8820 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.1050 12.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.2800 14.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.8280 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6080 15.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.7540 13.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 121.8320 7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5260 122.2430 6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1564) 52_2H42_II260802140919497926315c > (1564) CS(=O)(=O)CC1CCN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1564) -13.6 > (1564) 456.53 > (1564) 1.57 > (1564) 131.9 > (1564) 0.605 > (1564) 0 > (1564) 13 > (1564) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497927060a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9200 123.8040 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 122.8860 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 123.3010 10.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 122.1710 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 121.8950 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6430 120.6270 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 120.4130 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.4070 9.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.6180 8.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5210 120.8960 7.4870 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4510 119.9320 6.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 120.2200 5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 121.5700 4.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 122.5590 5.9190 C 0 0 2 0 0 0 0 0 0 0 0 0 33.9910 122.6290 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2020 122.3800 5.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9230 123.7650 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5000 122.3330 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 120.1740 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.9620 11.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 119.9800 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6500 120.2030 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.1910 13.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 120.1800 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 119.7840 14.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.5530 15.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.7470 13.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 119.5210 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 119.7830 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 121.0990 10.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 121.5750 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 14 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 17 15 1 0 M CHG 1 10 1 M END > (1565) 52_2H42_II260802140919497927060a > (1565) Nc1nc2cc(-c3c(C[NH+]4CCOC(C5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1565) -13.6 > (1565) 421.48 > (1565) 0.5 > (1565) 108.2 > (1565) 0.566 > (1565) 1 > (1565) 14 > (1565) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497927132a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.8330 122.2160 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 121.0110 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 120.4910 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6460 121.0010 6.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6680 121.8690 7.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 123.0470 6.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4100 123.6210 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4870 122.6800 6.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.0930 121.3080 6.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8700 121.1060 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.3430 8.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 120.2940 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 120.0900 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 120.0300 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 120.1640 12.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.3620 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.4340 11.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 120.6330 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7090 119.5060 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 119.7440 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.0550 10.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 121.5000 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 122.8150 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8730 123.7080 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 123.2640 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.1510 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.9030 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.5470 13.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.1500 14.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 120.1670 14.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.1640 16.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 120.1220 13.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 5 1 M END > (1566) 52_2H42_II260802140919497927132a > (1566) CC(=CC[NH+]1CCOCC1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1566) -13.6 > (1566) 435.51 > (1566) 0.71 > (1566) 108.2 > (1566) 0.51 > (1566) 1 > (1566) 14 > (1566) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497928254a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.4290 119.8120 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 120.4160 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 119.9860 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8570 119.9520 8.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.5150 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.3620 9.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 120.1870 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8370 120.0110 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0440 120.0150 12.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.2260 12.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.4270 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6240 120.7590 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.7700 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 120.1430 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 121.4650 10.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 122.0230 10.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 123.2720 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1340 124.2280 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 123.5720 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9170 122.4380 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 122.0590 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.3240 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8140 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.7950 14.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6800 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.8530 13.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 119.6840 7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 120.4900 6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 121.7150 6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 122.6480 7.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 121.9890 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 4 1 M END > (1567) 52_2H42_II260802140919497928254a > (1567) CCC[NH2+]C1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCCC1 > (1567) -13.6 > (1567) 421.53 > (1567) 2.44 > (1567) 111.2 > (1567) 0.586 > (1567) 1 > (1567) 13 > (1567) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497928475a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.9740 119.8420 5.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7400 119.7620 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 120.4590 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 121.6700 6.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 122.9090 6.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 123.7100 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1150 122.9560 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3060 121.6550 7.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.4950 8.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2020 120.2640 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 120.0420 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0590 119.8540 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.9120 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 120.1570 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3240 120.3310 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8790 120.5980 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9050 119.5150 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 119.8140 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 121.1450 10.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 121.6470 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1540 122.9530 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2130 123.8920 10.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 123.3440 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 122.2020 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 121.8890 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.1940 13.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.2800 14.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.8180 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 119.6110 15.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 119.7060 13.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1568) 52_2H42_II260802140919497928475a > (1568) CCCc1nccn1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1568) -13.6 > (1568) 403.45 > (1568) 2.51 > (1568) 112.4 > (1568) 0.529 > (1568) 0 > (1568) 14 > (1568) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929298c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2020 123.8540 9.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1340 122.9100 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 123.2250 10.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.0940 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 121.7610 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8610 120.6010 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 120.4050 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 120.4520 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.6990 8.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 122.1390 7.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 122.9650 7.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 122.2250 7.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9340 122.1160 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2960 122.8220 5.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 35.3900 121.9660 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1170 122.1500 7.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 123.0580 7.6110 C 0 0 1 0 0 0 0 0 0 0 0 0 34.1660 123.9800 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.2640 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0500 120.0250 11.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 119.9770 12.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.1680 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.1070 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.0490 14.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.6940 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.4420 15.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.7170 13.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 119.6110 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 119.9000 9.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 121.1390 9.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 121.6810 9.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 14 13 1 1 14 15 1 0 15 16 1 0 17 16 1 6 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 18 14 1 0 M CHG 1 11 1 M END > (1569) 52_2H42_II260802140919497929298c > (1569) Nc1nc2cc(-c3c(CC[NH2+]C4CC5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (1569) -13.6 > (1569) 419.51 > (1569) 1.6 > (1569) 111.1 > (1569) 0.582 > (1569) 1 > (1569) 11 > (1569) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929486a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 24.2290 123.6980 10.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2000 122.7950 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 123.2210 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 122.1060 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5230 121.8430 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 120.5820 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.3720 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 120.3940 9.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 120.6440 8.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7870 122.1520 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 122.4090 6.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 121.4740 5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1610 120.0810 5.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1840 119.6640 4.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 119.9290 7.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 120.1810 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2000 119.9440 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 119.9240 12.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9470 120.1360 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.0710 13.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 120.1700 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 119.7040 14.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.4380 15.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 119.6620 13.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 119.4740 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 119.7230 10.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 121.0290 10.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 121.4880 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 6 13 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 9 1 0 24 18 1 0 M CHG 1 14 1 M END > (1570) 52_2H42_II260802140919497929486a > (1570) Nc1nc2cc(-c3c(C4CC=CC([NH3+])C4)ccc4c3OCC(=O)N4)ccn2n1 > (1570) -13.6 > (1570) 377.43 > (1570) 1.35 > (1570) 122.2 > (1570) 0.582 > (1570) 1 > (1570) 13 > (1570) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497929548a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.5010 122.2060 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 122.4970 7.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5700 123.8320 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1450 121.4110 7.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 121.2830 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7030 120.1600 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 119.5940 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.3790 8.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2160 120.2050 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 119.9540 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0780 119.7730 11.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2160 119.8550 12.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.1110 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.2900 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.5480 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9210 119.4580 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6210 119.7470 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 121.0750 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 121.5690 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1550 122.8760 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2110 123.8090 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 123.2780 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0930 122.1390 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4700 121.8350 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.1400 13.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5420 120.3130 14.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.7990 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.5870 15.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 119.6490 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1571) 52_2H42_II260802140919497929548a > (1571) CC(C)n1cccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1571) -13.6 > (1571) 388.43 > (1571) 3.36 > (1571) 99.5 > (1571) 0.561 > (1571) 0 > (1571) 13 > (1571) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929897c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.2560 119.1340 7.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.3700 8.3010 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5140 121.5850 7.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 122.6110 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 122.7990 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 123.9060 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0940 123.6580 5.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3540 122.1550 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 121.5890 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.2880 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 120.0640 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.9830 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1210 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.3510 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.4480 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 120.7270 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.6650 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 119.9860 10.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 121.3200 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.8420 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 123.1350 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0170 124.0800 10.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 123.4970 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 122.3550 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 122.0250 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.5510 13.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.1670 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1250 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.0990 15.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 120.0580 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 3 1 M END > (1572) 52_2H42_II260802140919497929897c > (1572) CC([NH2+]CC1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1572) -13.6 > (1572) 407.5 > (1572) 2.12 > (1572) 111.2 > (1572) 0.6 > (1572) 1 > (1572) 15 > (1572) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497930658a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8490 123.6780 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 122.7870 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 123.2430 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1340 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.8910 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 120.6220 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.4290 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.3420 9.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.4480 8.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 119.6530 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.4600 6.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.6430 5.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 121.0730 5.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3330 120.0990 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 120.7540 5.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 121.9510 6.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8300 122.9220 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 122.3970 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.1640 9.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 120.0780 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.1620 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.3370 12.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.4840 13.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.0680 14.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0990 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0690 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 120.0960 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.4920 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.7230 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 121.0310 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 121.4700 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (1573) 52_2H42_II260802140919497930658a > (1573) Nc1nc2cc(-c3c(OCC(=O)C4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1573) -13.6 > (1573) 423.43 > (1573) 1.68 > (1573) 130.1 > (1573) 0.634 > (1573) 0 > (1573) 14 > (1573) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497930769b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.3820 120.2040 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 119.3790 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1890 117.8990 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 119.5470 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.7060 8.2800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4320 121.9400 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1520 123.0870 8.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 121.6850 6.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1740 120.4940 6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0070 121.3920 5.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4120 122.6030 6.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2550 120.4330 9.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 120.2400 9.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 119.9990 11.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 119.9580 12.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8860 120.1780 12.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.4320 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9390 120.7430 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 119.6830 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 120.0110 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 121.3520 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 121.8840 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 123.1860 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3570 124.1480 10.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5800 123.5460 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1950 122.3870 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 122.0430 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.2180 13.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 119.6520 14.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.6240 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.4550 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 119.7350 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 8 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1574) 52_2H42_II260802140919497930769b > (1574) CC(C)CC(C(=O)N1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1574) -13.6 > (1574) 434.5 > (1574) 2.67 > (1574) 114.8 > (1574) 0.638 > (1574) 0 > (1574) 13 > (1574) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497931766a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0620 124.1360 10.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9560 123.1800 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 123.5010 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 122.3590 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2310 121.9950 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.7270 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0160 120.4010 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.1570 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.2060 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2720 120.8880 7.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.2860 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 121.3330 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 122.4590 6.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 122.2280 7.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 123.8080 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2840 123.8030 6.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5160 122.7570 5.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0640 121.3660 5.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5810 120.3580 5.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 119.8520 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7530 119.7970 11.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9780 120.0370 12.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 120.3350 12.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.6270 13.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.2380 14.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 120.1470 15.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.1430 16.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.9990 13.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.7140 11.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 120.0580 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 121.3710 10.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 121.9120 10.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 10 2 0 28 22 1 0 18 12 1 0 M END > (1575) 52_2H42_II260802140919497931766a > (1575) Nc1nc2cc(-c3c(Cc4cc5n(n4)CCCC5=O)ccc4c3OCC(=O)N4)ccn2n1 > (1575) -13.6 > (1575) 429.44 > (1575) 2.07 > (1575) 129.4 > (1575) 0.51 > (1575) 0 > (1575) 14 > (1575) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932227b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.1430 119.4220 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.6920 8.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2180 121.6690 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1250 122.8900 7.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 121.0200 6.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9260 121.7790 5.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8650 122.6310 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7650 123.4230 5.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5000 122.5440 4.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5930 121.7460 3.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6710 120.9160 4.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 120.4590 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.3200 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9190 120.1190 11.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.0730 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.2300 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.4270 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.5990 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 119.4560 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 119.6700 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 120.9720 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6710 121.3950 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.7140 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8090 123.5940 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 123.1840 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7800 122.0840 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1780 121.8590 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.1430 13.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.3050 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.8880 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.6600 15.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.8510 13.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1576) 52_2H42_II260802140919497932227b > (1576) CC(C(=O)NN1CCOCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1576) -13.6 > (1576) 437.46 > (1576) 0.78 > (1576) 136.1 > (1576) 0.545 > (1576) 0 > (1576) 12 > (1576) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932287a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.9280 118.8400 6.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3360 119.4220 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5250 120.6610 7.5220 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4750 120.6680 8.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9920 120.4790 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 120.2310 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 120.0040 11.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.0090 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.2270 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.4530 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 120.6130 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.4590 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 119.6600 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 120.9560 10.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.3600 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 122.6780 10.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.5410 10.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.1630 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 122.0740 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1690 121.8690 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.1740 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.2260 14.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 119.7920 14.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 119.5390 16.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.7560 13.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4700 122.0100 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4560 122.0100 5.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 123.2470 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 122.1150 6.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1577) 52_2H42_II260802140919497932287a > (1577) CCC([NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)O > (1577) -13.6 > (1577) 397.46 > (1577) 1.05 > (1577) 131.4 > (1577) 0.476 > (1577) 1 > (1577) 15 > (1577) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932538a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.3760 123.2890 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1290 122.0720 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3330 121.6770 5.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8000 121.6760 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0690 122.8370 4.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.3240 5.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 119.7500 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.8890 7.9780 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0970 120.6260 9.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 120.4280 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 120.1620 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.0890 11.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7940 120.2720 11.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 120.5360 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 120.7000 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.5640 10.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5690 119.7690 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.0530 10.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.4610 10.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.7700 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8630 123.6320 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1270 123.2410 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.1580 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 121.9430 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.1450 12.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.2180 14.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.7870 14.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5030 15.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.8000 13.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 1 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1578) 52_2H42_II260802140919497932538a > (1578) C=C1C(CO)OCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1578) -13.6 > (1578) 393.4 > (1578) 1.34 > (1578) 124.0 > (1578) 0.574 > (1578) 0 > (1578) 14 > (1578) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932587a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.1040 119.1120 7.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.2690 8.4570 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8890 121.6400 7.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 121.5490 6.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0330 122.3620 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2590 123.1260 7.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9310 122.2080 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3520 121.4180 4.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 120.1730 4.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0420 121.1270 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 120.1890 9.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.9390 10.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9930 119.8750 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 120.0580 12.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.3090 12.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2530 120.3790 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8060 120.6620 10.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8070 119.5920 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 119.9040 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.2390 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 121.7580 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 123.0620 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1930 124.0130 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 123.4380 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0430 122.2870 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 121.9580 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.5510 13.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.1630 14.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.1110 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0970 16.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7130 120.0130 13.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1579) 52_2H42_II260802140919497932587a > (1579) CC(CNC(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1579) -13.6 > (1579) 420.47 > (1579) 2.33 > (1579) 123.6 > (1579) 0.582 > (1579) 0 > (1579) 16 > (1579) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932681a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.1170 122.9460 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 123.3450 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5670 122.8660 7.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2110 121.4860 7.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1440 121.0320 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 121.6000 5.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 119.7320 5.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 119.3210 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.6510 8.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9730 120.4820 9.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 120.3060 9.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 120.1300 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.1050 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2590 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 120.4550 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.6010 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7750 119.4410 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 119.6300 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 120.9240 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 121.3220 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 122.6420 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7630 123.5000 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 123.1380 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 122.0530 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 121.8550 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.2760 13.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 119.8110 14.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.8420 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.7260 15.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.9450 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1580) 52_2H42_II260802140919497932681a > (1580) CCCN1C(=O)CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1580) -13.6 > (1580) 406.45 > (1580) 2.38 > (1580) 114.8 > (1580) 0.687 > (1580) 0 > (1580) 15 > (1580) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933613a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7540 122.5310 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5260 123.4370 7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5040 124.3060 6.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 122.6890 7.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1580 121.1650 7.3330 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8320 120.6520 5.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.9880 4.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8400 119.7000 6.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 119.3120 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0930 120.5000 8.1860 N 0 0 1 0 0 0 0 0 0 0 0 0 31.3980 120.3100 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.8550 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 119.6350 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.8610 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9890 120.3100 12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.5450 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1220 121.0380 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7710 122.4520 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 122.8360 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 121.8940 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1690 122.0780 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 120.8500 10.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4790 120.5110 9.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6860 119.8770 10.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7840 120.5410 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 120.1240 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.5980 13.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.0840 14.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.8010 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.6510 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 119.6600 13.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (1581) 52_2H42_II260802140919497933613a > (1581) CC(C)CC1C(=O)NC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1581) -13.6 > (1581) 422.47 > (1581) 0.33 > (1581) 128.1 > (1581) 0.48 > (1581) 1 > (1581) 12 > (1581) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497933647c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.6050 120.1730 9.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 120.5730 9.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 119.6780 9.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 120.3840 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 120.0570 10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1510 121.0160 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.6140 10.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4700 120.4360 9.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 120.6400 8.0020 N 0 0 1 0 0 0 0 0 0 0 0 0 30.5480 119.4310 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6020 120.0150 6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1170 121.3130 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 121.8910 7.6250 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1150 122.8030 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 122.3740 6.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 121.6530 5.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2750 121.4440 5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5130 122.0920 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4180 122.7010 7.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7810 119.9970 9.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2260 119.7750 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 119.9700 12.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0430 120.3790 11.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.6190 12.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.1090 14.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.8720 14.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.7270 15.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.7700 13.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 122.3700 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3760 122.6650 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 121.6860 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 121.7920 10.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (1582) 52_2H42_II260802140919497933647c > (1582) Nc1nc2cc(-c3c([NH+]4CCCC4Cn4cccn4)ccc4c3OCC(=O)N4)ccn2n1 > (1582) -13.6 > (1582) 431.48 > (1582) 0.88 > (1582) 116.8 > (1582) 0.442 > (1582) 1 > (1582) 12 > (1582) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933658a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.4230 121.8900 7.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 121.1570 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 122.0480 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 121.8890 6.3040 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1440 120.6670 5.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 121.9310 7.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 122.9300 8.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.6560 8.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.4050 9.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.2050 9.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.9790 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9780 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.2000 11.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 120.4200 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 120.6440 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.5350 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.7900 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 121.1040 10.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7210 121.5670 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 122.8750 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9080 123.7820 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 123.3050 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.1850 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 121.9170 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.1670 13.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.2450 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7850 14.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.5360 15.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7300 13.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1583) 52_2H42_II260802140919497933658a > (1583) CCCC(C)C(=O)Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1583) -13.6 > (1583) 395.42 > (1583) 2.65 > (1583) 120.8 > (1583) 0.503 > (1583) 0 > (1583) 13 > (1583) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934014a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.9380 123.3690 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 123.1970 6.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3950 123.2060 7.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 121.9690 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 121.7270 6.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2500 120.5070 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5390 119.9570 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.8650 8.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8820 120.6350 9.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 120.3910 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 120.1630 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1570 12.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.3830 12.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0630 120.6330 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5970 120.8470 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6570 119.7250 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.9680 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 121.2810 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6120 121.7320 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 123.0470 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7960 123.9470 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 123.4920 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 122.3760 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 122.1200 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.4230 13.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8510 14.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8320 14.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.6690 15.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.9410 13.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1584) 52_2H42_II260802140919497934014a > (1584) CCCc1[nH]cnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1584) -13.6 > (1584) 389.42 > (1584) 2.65 > (1584) 123.2 > (1584) 0.493 > (1584) 0 > (1584) 12 > (1584) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497934421a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.2910 122.0190 5.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7700 121.0040 6.2770 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0480 120.2590 5.9660 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1890 121.2570 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 122.1110 7.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1460 123.2620 6.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0940 122.5490 7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 121.4530 7.7140 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4070 120.0880 8.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9450 120.0620 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 120.0000 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 119.9860 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0710 12.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.2050 12.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.2280 10.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.5320 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 119.4680 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.7880 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 121.1230 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.6500 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.9500 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0720 123.9000 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 123.3150 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9160 122.1600 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2950 121.8240 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.3960 13.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.0650 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 120.1230 14.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 120.1510 15.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.0770 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 119.4140 7.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 1 0 5 6 1 6 5 7 1 0 8 7 1 6 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 8 2 1 0 15 10 1 0 25 16 2 0 31 3 1 0 30 13 1 0 24 19 1 0 M CHG 1 2 1 M END > (1585) 52_2H42_II260802140919497934421a > (1585) C[NH+]1C2CC(O)CC1C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1585) -13.6 > (1585) 421.48 > (1585) 0.2 > (1585) 119.2 > (1585) 0.47 > (1585) 1 > (1585) 16 > (1585) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934622a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.8980 118.6980 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4780 120.0470 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2860 121.0630 7.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.7790 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 120.5640 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 120.2970 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 120.0670 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.0960 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.3370 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0570 120.5640 10.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5920 120.7780 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.6700 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 119.9180 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 121.2200 10.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6010 121.6660 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 122.9730 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7980 123.8670 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 123.4070 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 122.3010 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 122.0400 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.2960 13.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.4520 14.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.9440 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.6960 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.8460 13.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 122.3730 7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3390 123.2440 8.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 122.7440 6.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2330 124.2240 6.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5610 124.2690 5.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1970 122.9600 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1330 122.0430 6.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 28 26 1 1 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 28 1 0 25 8 1 0 19 14 1 0 M END > (1586) 52_2H42_II260802140919497934622a > (1586) CCN(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)C1CCCO1 > (1586) -13.6 > (1586) 436.47 > (1586) 1.84 > (1586) 124.1 > (1586) 0.625 > (1586) 0 > (1586) 14 > (1586) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497935189a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9290 123.5760 10.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 122.6790 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.1200 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.0080 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 121.7520 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.4820 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.2760 11.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0080 120.1930 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.3240 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5010 119.9800 7.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 121.0440 6.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 33.2980 121.4760 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3950 122.8500 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 123.4900 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 122.3320 6.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9650 122.3940 5.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.9910 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.8640 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9460 12.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.1510 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 120.1790 13.3880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.4010 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8310 119.9460 14.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 119.7840 16.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.7950 13.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 119.3650 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 119.6090 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 120.9190 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7210 121.3650 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 15 11 1 0 25 19 1 0 M END > (1587) 52_2H42_II260802140919497935189a > (1587) Nc1nc2cc(-c3c(COC4CCCC4O)ccc4c3OCC(=O)N4)ccn2n1 > (1587) -13.6 > (1587) 395.42 > (1587) 1.74 > (1587) 124.0 > (1587) 0.615 > (1587) 0 > (1587) 12 > (1587) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497935436a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.7980 123.5740 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.6990 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 123.1630 10.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 122.0690 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1610 121.8450 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 120.5950 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.4180 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.4350 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.6460 8.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3560 119.9680 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5400 118.7490 7.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.7890 6.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 122.2240 6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 122.4760 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5190 121.7650 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5140 122.3170 5.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2140 120.3110 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 120.1710 5.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 120.2230 10.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 120.0080 11.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 120.0060 12.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.2100 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.1660 13.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.2480 14.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7750 119.8150 14.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 119.5780 15.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.7690 13.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.4610 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 119.6740 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 120.9670 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 121.3890 10.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 12 1 0 27 21 1 0 M END > (1588) 52_2H42_II260802140919497935436a > (1588) Nc1nc2cc(-c3c(CC(=O)N4CCC(=O)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1588) -13.6 > (1588) 420.43 > (1588) 1.04 > (1588) 131.9 > (1588) 0.647 > (1588) 0 > (1588) 13 > (1588) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935738c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.0840 124.0800 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0190 123.1520 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.5460 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 122.4140 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 122.1110 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.8280 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.5670 11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0700 120.5940 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.8760 8.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 119.6720 7.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5920 119.9610 7.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 119.0600 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 119.7910 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 121.1220 6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 121.2300 7.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 119.2130 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.0970 5.6460 F 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.0070 7.0050 F 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 118.0260 6.1910 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.3530 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 120.0830 11.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.0420 12.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.2790 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.2940 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 119.7560 14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 119.6780 14.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 119.4780 16.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.7880 13.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.7470 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 120.0360 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.3580 10.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 121.8470 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 10 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 M END > (1589) 52_2H42_II260802140919497935738c > (1589) Nc1nc2cc(-c3c(CC(n4cccn4)C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1589) -13.6 > (1589) 443.39 > (1589) 2.85 > (1589) 112.4 > (1589) 0.502 > (1589) 0 > (1589) 14 > (1589) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497936026b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.4270 120.2370 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5020 119.6430 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0220 119.9640 7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 120.0520 6.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 121.3720 6.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3380 122.4400 5.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 123.4460 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 123.0760 7.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 121.7580 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.8530 8.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2800 120.6010 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 120.3860 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 120.1260 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0690 12.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.2610 12.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.5220 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9070 120.6790 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 119.5860 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 119.7960 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 121.0450 10.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 121.4470 9.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 122.7110 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9550 123.5530 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 123.1510 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.1010 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3530 121.8820 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.1390 13.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.2190 14.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 119.7830 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.5050 15.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.7850 13.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1590) 52_2H42_II260802140919497936026b > (1590) CC(C)Cn1ncnc1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1590) -13.6 > (1590) 418.46 > (1590) 2.15 > (1590) 125.2 > (1590) 0.509 > (1590) 0 > (1590) 12 > (1590) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937311b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.1430 123.6140 7.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3680 122.2260 7.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 121.9790 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 120.5660 5.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5820 120.3200 5.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9770 120.4310 5.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0300 119.7450 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3640 121.9050 5.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6650 119.5760 6.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 119.8690 7.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 121.1040 8.0810 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0850 120.7440 9.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.2800 9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 119.9460 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.0590 12.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 120.5110 11.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.8570 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 121.3380 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5260 122.7440 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2410 123.1270 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 122.1870 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 122.3700 10.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4970 121.1500 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2310 120.8070 9.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4430 120.1800 9.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 120.8400 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9090 120.4300 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.6910 13.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.0240 14.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.7540 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.5040 15.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.7420 13.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 4 9 2 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 2 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1591) 52_2H42_II260802140919497937311b > (1591) CC1=CC(CC(C)C)=NCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1591) -13.6 > (1591) 430.51 > (1591) 3.84 > (1591) 106.9 > (1591) 0.654 > (1591) 0 > (1591) 11 > (1591) A:MG502;A:H613;A:N661;A:S663;A:L725;A:L765;A:V782;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937917b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.2670 120.2190 3.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3730 120.5520 4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.7670 5.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4090 120.0320 6.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6300 121.1410 6.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 121.3480 7.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.0330 8.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.0510 10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.7800 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8650 119.8090 11.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1080 12.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.3840 12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.3620 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.6700 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 119.6440 11.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.9840 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 121.3050 10.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 121.8420 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 123.1200 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1590 124.0760 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 123.4520 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.3080 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3370 121.9490 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.7390 13.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.4320 14.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.3650 14.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.4330 16.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 120.1530 13.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 122.0030 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 123.2340 7.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5750 121.6950 5.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1592) 52_2H42_II260802140919497937917b > (1592) Cc1cnc(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1 > (1592) -13.6 > (1592) 414.47 > (1592) 3.11 > (1592) 107.4 > (1592) 0.531 > (1592) 0 > (1592) 16 > (1592) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938655a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 36.0300 123.0730 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9070 122.3680 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7590 123.3280 7.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 123.1290 6.7920 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3480 122.5310 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 121.0320 7.3310 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3850 120.3000 8.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.2120 9.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 119.9900 9.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.8980 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9520 120.0360 12.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.2660 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.3490 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 120.5880 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6100 119.4950 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 119.7810 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8860 121.1070 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6340 121.6040 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 122.9150 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9000 123.8500 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.3100 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.1680 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 121.8680 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7130 120.3650 13.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.5600 14.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7380 120.1090 14.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 119.9750 15.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.9190 13.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0800 120.7390 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 121.7380 4.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 122.2640 5.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 6 1 M END > (1593) 52_2H42_II260802140919497938655a > (1593) CCCC1C[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (1593) -13.6 > (1593) 423.5 > (1593) 0.89 > (1593) 108.2 > (1593) 0.563 > (1593) 1 > (1593) 13 > (1593) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497938682a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.2930 121.6760 7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.9130 7.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0630 120.6350 9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.4180 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 120.1590 10.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 120.1010 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2790 11.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.5270 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.6400 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8570 119.4870 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 119.6530 10.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 120.9180 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 121.2880 10.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 122.5840 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6960 123.4120 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9760 123.0950 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 122.0400 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 121.8690 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.1570 12.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 120.2490 14.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 119.8250 14.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.5610 15.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.8270 13.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 119.5470 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7530 118.9370 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.8560 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 121.2820 6.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4230 122.1240 5.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5710 123.4540 5.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 123.9620 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 123.1420 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 121.7960 7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 2 1 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (1594) 52_2H42_II260802140919497938682a > (1594) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCc2ccccc21 > (1594) -13.6 > (1594) 425.49 > (1594) 3.95 > (1594) 94.5 > (1594) 0.507 > (1594) 0 > (1594) 14 > (1594) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940118a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0110 122.6420 4.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8980 122.2110 5.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 123.0660 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 122.6010 7.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 123.4360 7.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 121.2280 7.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 120.6810 8.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2580 120.4170 9.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 120.1920 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 119.9510 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 119.9510 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.1940 11.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.4330 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9220 120.6950 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9820 119.6390 10.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 119.9290 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 121.2310 10.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 121.7230 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 123.0060 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1970 123.9260 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 123.3830 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0990 122.2640 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 121.9570 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.1620 12.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.2270 14.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.7460 14.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.4820 15.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.6870 13.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 120.3160 6.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5900 120.7690 5.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4350 119.7490 5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1595) 52_2H42_II260802140919497940118a > (1595) Cc1cc(=O)n(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nc1C > (1595) -13.6 > (1595) 417.43 > (1595) 1.53 > (1595) 129.4 > (1595) 0.517 > (1595) 0 > (1595) 12 > (1595) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497940785c RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.7520 123.8340 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 122.9350 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 123.3750 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 122.2610 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 122.0030 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.7300 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.5120 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7960 120.4210 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2120 120.5810 8.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.0550 7.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3470 119.1030 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1800 118.0270 5.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 121.2820 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4810 122.7210 6.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9300 122.7310 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2400 121.5750 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 120.1770 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 120.0350 11.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.1200 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.3510 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.4750 13.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.0380 14.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.9910 14.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.9010 15.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.9910 13.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.6160 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 119.8630 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 121.1740 10.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5510 121.6260 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 13 1 0 25 19 1 0 M END > (1596) 52_2H42_II260802140919497940785c > (1596) Nc1nc2cc(-c3c(CC(CO)C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1596) -13.6 > (1596) 393.45 > (1596) 2.26 > (1596) 114.8 > (1596) 0.613 > (1596) 0 > (1596) 13 > (1596) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497942139a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.7070 118.9410 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 119.7250 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.7950 8.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 122.1630 7.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 122.1850 7.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5080 123.3650 6.2960 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9160 123.6470 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4440 122.4150 5.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3380 121.6100 4.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1430 122.0750 5.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0150 120.5830 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3950 120.3790 9.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 120.1610 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.1320 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.3230 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.5520 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.7500 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7550 119.6200 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.8500 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 121.1540 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.5920 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 122.9070 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8800 123.7970 10.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 123.3600 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8340 122.2530 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 122.0110 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.3510 13.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 119.7870 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 119.8100 14.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.6660 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.9340 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 10 9 1 1 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 10 6 1 0 31 14 1 0 25 20 1 0 M END > (1597) 52_2H42_II260802140919497942139a > (1597) CCN(CC1C2COCC21)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1597) -13.6 > (1597) 420.47 > (1597) 2.03 > (1597) 107.0 > (1597) 0.65 > (1597) 0 > (1597) 12 > (1597) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497942649a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8410 122.8930 8.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 122.1800 9.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 122.7360 9.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 121.8050 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0240 121.7260 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 120.5330 11.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.3910 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.2720 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 120.4100 8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2030 119.4210 8.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 119.7140 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.0000 6.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 121.5320 5.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 120.9470 6.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1760 121.9240 6.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 121.6270 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1610 122.7130 8.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 122.5570 7.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 123.5890 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 120.0630 9.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 119.9870 11.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 120.1090 12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.3030 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.4620 13.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.1230 14.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 120.1070 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 120.0890 15.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 120.0540 13.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.3740 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 119.4690 10.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 120.6640 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 120.9290 9.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 9 1 0 19 17 1 0 28 22 1 0 M CHG 1 14 1 M END > (1598) 52_2H42_II260802140919497942649a > (1598) Nc1nc2cc(-c3c(-c4ccc(C[NH3+])nc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1598) -13.6 > (1598) 428.48 > (1598) 1.99 > (1598) 135.1 > (1598) 0.455 > (1598) 1 > (1598) 13 > (1598) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942757a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.8820 123.6820 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 122.8060 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 123.2800 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 122.1810 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2640 121.9590 10.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 120.6960 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 120.5230 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.5980 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.8670 8.3050 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2280 122.0420 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5570 122.3930 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 121.1970 5.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8560 121.3900 4.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 119.8840 5.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 119.5930 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 120.3930 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9870 120.1300 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.0710 12.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.2630 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.1510 13.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2290 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.7870 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.5070 15.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 119.7860 13.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 119.5510 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 119.7630 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 121.0670 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 121.4860 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 12 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 9 1 0 24 18 1 0 M END > (1599) 52_2H42_II260802140919497942757a > (1599) Nc1nc2cc(-c3c(C4CCC(O)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1599) -13.6 > (1599) 379.42 > (1599) 2.33 > (1599) 114.8 > (1599) 0.629 > (1599) 0 > (1599) 15 > (1599) A:H613;A:N661;A:N662;A:S663;A:Y664;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497942969a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.7850 119.0360 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 119.2440 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.6010 8.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2670 120.4220 9.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 120.1280 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0740 119.9370 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 120.0110 12.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8290 120.2820 11.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 120.4960 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9180 120.7730 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 119.7490 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 120.0590 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 121.3460 10.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 121.8550 9.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1740 123.1160 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 124.0410 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 123.4610 10.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 122.3440 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4660 122.0150 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.4020 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 119.8960 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8250 119.8160 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 119.6860 15.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8330 13.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5620 121.7200 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 123.0850 7.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 123.6940 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1360 122.6940 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 121.5030 6.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3170 120.2280 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1600) 52_2H42_II260802140919497942969a > (1600) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1cccn1C > (1600) -13.6 > (1600) 402.46 > (1600) 3.19 > (1600) 99.5 > (1600) 0.546 > (1600) 0 > (1600) 14 > (1600) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497943938a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1530 124.1580 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3940 122.7250 6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5320 121.7900 7.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7070 122.7090 5.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1860 122.3290 5.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1710 121.5180 6.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 121.9350 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4810 120.8380 7.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.7270 8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8680 120.4840 9.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 120.2810 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 120.0620 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0500 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.2460 12.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.4530 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5880 120.6490 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 119.5190 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 119.7490 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8650 121.0550 10.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5900 121.4940 10.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 122.8100 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7640 123.7010 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 123.2630 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 122.1560 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 121.9140 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.1890 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.2970 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8650 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.6330 15.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.8150 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 119.7910 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0940 120.2020 5.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 2 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1601) 52_2H42_II260802140919497943938a > (1601) CC(C)(C)Cn1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1601) -13.6 > (1601) 431.5 > (1601) 3.14 > (1601) 112.4 > (1601) 0.513 > (1601) 0 > (1601) 15 > (1601) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497944882a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1680 123.9600 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1370 123.0480 10.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 123.4570 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 122.3380 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4780 122.0550 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 120.7800 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.5390 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 120.5300 9.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7820 120.7320 8.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 122.1870 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 122.3570 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0210 123.3860 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0730 123.5770 6.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 122.7010 5.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4110 122.8850 4.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8220 122.6840 4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3420 124.0650 4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4030 121.6620 4.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 121.5150 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 120.3070 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1250 120.1060 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.1140 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.3280 11.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.3970 13.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 119.8750 14.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 119.8600 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7300 15.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7770 119.9340 13.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9850 119.6880 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 119.9600 10.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2280 121.2720 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9640 121.7460 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 11 1 0 28 22 1 0 17 15 1 0 M END > (1602) 52_2H42_II260802140919497944882a > (1602) Nc1nc2cc(-c3c(CCc4cnc(C5CC5)nc4)ccc4c3OCC(=O)N4)ccn2n1 > (1602) -13.6 > (1602) 427.47 > (1602) 2.76 > (1602) 120.3 > (1602) 0.502 > (1602) 0 > (1602) 12 > (1602) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497945071a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.8860 122.6600 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 123.0350 7.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3670 122.7340 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 121.4950 7.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9990 121.0100 6.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 121.5170 5.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 120.1290 5.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2100 121.3330 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.3520 8.3490 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8280 120.3160 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 120.0500 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8470 119.9870 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 120.1600 12.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.3950 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.4700 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.6890 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.5760 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 119.8220 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 121.1300 10.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 121.5770 10.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 122.8860 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8300 123.7830 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.3230 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7690 122.2160 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1660 121.9570 10.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.6090 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.1750 14.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1740 14.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 120.1610 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7530 120.1120 13.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 7 -1 M END > (1603) 52_2H42_II260802140919497945071a > (1603) CCCC1(C(=O)[O-])CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1603) -13.6 > (1603) 406.42 > (1603) 1.33 > (1603) 134.7 > (1603) 0.653 > (1603) -1 > (1603) 16 > (1603) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945438a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.4580 120.4240 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 120.3840 6.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6210 121.6590 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 121.1710 5.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1440 122.0040 6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1680 121.9610 8.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.6560 8.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 120.4160 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 120.1680 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1080 119.9370 11.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.9600 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8800 120.2050 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.4300 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9110 120.6450 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9780 119.5230 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 119.7670 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 121.0800 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 121.5330 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0960 122.8470 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1210 123.7480 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 123.2920 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.1750 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4510 121.9180 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.1800 13.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.2810 14.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 119.7910 14.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5420 16.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 119.7100 13.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 119.5010 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 119.7240 6.4750 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6320 119.3610 6.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 30 29 1 1 30 31 1 0 31 2 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1604) 52_2H42_II260802140919497945438a > (1604) CC1CC2CCN(c3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CC2O1 > (1604) -13.6 > (1604) 420.47 > (1604) 2.31 > (1604) 107.0 > (1604) 0.655 > (1604) 0 > (1604) 13 > (1604) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945642a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.5530 123.9600 6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7040 122.9960 6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0350 122.3710 4.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7610 121.3450 4.4270 S 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 121.8260 5.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4840 121.2650 6.0890 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4390 122.3590 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 120.4590 7.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.6770 8.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 120.4670 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.3050 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 120.0850 11.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1050 120.0340 12.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.1990 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.4150 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 120.5760 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.4300 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 119.6350 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 120.9290 10.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.3470 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 122.6640 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 123.5370 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 123.1340 10.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 122.0380 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1950 121.8230 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.1020 13.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.2180 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 119.8020 14.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 119.5490 15.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.7880 13.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4500 122.6660 6.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 2 0 31 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (1605) 52_2H42_II260802140919497945642a > (1605) Cc1csc(C(C)[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1605) -13.6 > (1605) 436.52 > (1605) 1.9 > (1605) 124.0 > (1605) 0.439 > (1605) 1 > (1605) 14 > (1605) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497945679c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2250 124.6380 7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4800 124.1070 6.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7280 125.0010 4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9820 123.8460 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 122.3900 6.4930 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4480 121.9350 5.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8300 120.7260 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 121.0210 7.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.2770 8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2150 119.6620 8.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.2030 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 119.9040 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.7900 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9690 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.2580 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.3720 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 120.6420 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5480 119.5640 10.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 119.8590 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8520 121.1840 10.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 121.6840 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.9840 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9100 123.9190 10.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 123.3750 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 122.2370 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 121.9270 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.3770 13.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4520 120.5470 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 120.0410 14.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.8860 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.8260 13.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 122.1390 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 1 0 32 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1606) 52_2H42_II260802140919497945679c > (1606) CC(C)CC1CCN(C(=O)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1606) -13.6 > (1606) 434.5 > (1606) 2.82 > (1606) 114.8 > (1606) 0.653 > (1606) 0 > (1606) 15 > (1606) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497946097c RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9840 123.2910 10.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 122.4380 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 122.9210 10.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 121.8480 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 121.6410 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9190 120.3950 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.2360 10.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2550 120.1680 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.2320 8.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5520 121.1860 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 120.7510 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1340 121.6270 5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 123.0850 6.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 123.8670 5.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 123.5660 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4680 122.6570 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 120.0150 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1470 119.9340 11.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 120.0180 12.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 120.1710 12.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.2170 13.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.4270 14.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.0600 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.9500 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.9210 13.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0460 119.2570 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 119.4560 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 120.7390 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 121.1390 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 10 1 0 25 19 1 0 M END > (1607) 52_2H42_II260802140919497946097c > (1607) Nc1nc2cc(-c3c(CC4=CCC(=O)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1607) -13.6 > (1607) 389.42 > (1607) 2.53 > (1607) 111.6 > (1607) 0.666 > (1607) 0 > (1607) 15 > (1607) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946126b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6880 119.8090 3.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 120.4270 4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1730 121.8430 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.8180 4.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.6170 5.9640 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4540 120.9000 5.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 122.0300 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 121.9880 7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 120.5610 8.3370 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3660 120.3330 9.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.0850 10.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 119.8850 11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1410 119.9350 12.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.1700 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.3610 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9460 120.5480 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 119.4550 10.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 119.6920 9.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 120.9680 9.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 121.4260 9.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1580 122.7090 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 123.6040 9.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 123.1200 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0480 122.0180 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3910 121.7610 10.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.1650 13.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.3160 14.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6740 119.8240 14.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 119.5940 16.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 119.7140 13.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0840 120.0750 7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (1608) 52_2H42_II260802140919497946126b > (1608) C=C(C)C[NH+]1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1608) -13.6 > (1608) 419.51 > (1608) 1.65 > (1608) 99.0 > (1608) 0.559 > (1608) 1 > (1608) 13 > (1608) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497946663a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.4780 122.0800 6.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2900 122.1490 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.8700 8.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8520 119.6040 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6200 119.1390 6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8730 120.1800 6.1640 F 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 118.3840 5.5140 F 0 0 0 0 0 0 0 0 0 0 0 0 28.8480 118.3800 7.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 31.1550 120.5950 9.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 120.4180 9.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 120.1570 11.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 120.0760 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.2430 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.4910 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8230 120.6490 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 119.5000 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6130 119.7000 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 120.9930 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.3970 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 122.7140 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9100 123.5770 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.1970 10.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 122.1100 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.9020 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.1220 13.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.1670 14.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 119.7730 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.5050 15.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.7990 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1609) 52_2H42_II260802140919497946663a > (1609) CCC(CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1609) -13.6 > (1609) 405.38 > (1609) 3.76 > (1609) 94.5 > (1609) 0.689 > (1609) 0 > (1609) 14 > (1609) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497946891a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.7560 121.2900 4.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 120.2890 5.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 119.9890 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.8070 6.1590 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9760 122.1790 6.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 122.1920 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.7660 8.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1990 120.5260 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.2610 9.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 120.0240 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 120.0420 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.2840 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.5130 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.7260 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 119.6140 10.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 119.8760 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 121.1960 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 121.6700 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9830 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 123.8970 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.4020 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.2750 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4130 122.0040 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.2510 13.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.3060 14.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.8390 14.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 119.5790 15.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.7820 13.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4680 119.9360 7.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 29 1 M END > (1610) 52_2H42_II260802140919497946891a > (1610) CC(C)C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)[NH2+]1 > (1610) -13.6 > (1610) 393.47 > (1610) 1.73 > (1610) 111.1 > (1610) 0.628 > (1610) 1 > (1610) 13 > (1610) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497947133a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.7180 118.6480 6.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4330 119.5460 7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 120.4790 8.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7810 120.2950 7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 121.5720 6.4190 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9810 122.8240 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 123.7940 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2000 122.9130 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6170 121.6000 5.9950 N 0 0 2 0 0 0 0 0 0 0 0 0 33.8270 121.4350 4.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1190 120.3600 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 120.2700 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 120.1450 11.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.1130 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.2300 12.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.3740 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 120.6070 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8010 119.5290 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 119.8030 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 121.1080 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 121.6170 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0240 122.9120 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0830 123.8520 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.2910 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 122.1490 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 121.8470 10.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.2760 13.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.7920 14.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 119.8980 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.8360 15.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.0040 13.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (1611) 52_2H42_II260802140919497947133a > (1611) CCC(CC1CCC[NH+]1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1611) -13.6 > (1611) 421.53 > (1611) 1.87 > (1611) 99.0 > (1611) 0.584 > (1611) 1 > (1611) 14 > (1611) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497947518a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.0760 123.7900 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 122.8920 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 123.3400 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0150 122.2260 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 121.9750 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8620 120.7040 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.4980 11.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1960 120.5570 10.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.8050 8.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4210 119.9020 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 119.6760 6.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1770 120.0960 6.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7070 121.3720 6.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3610 121.3670 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 120.0410 7.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 119.2750 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 120.3450 10.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0780 120.0910 11.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.0520 12.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.2560 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.1820 13.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 120.2160 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 119.7910 14.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.5280 16.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 119.7820 13.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 119.5770 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 119.8180 10.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 121.1300 10.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 121.5770 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (1612) 52_2H42_II260802140919497947518a > (1612) Nc1nc2cc(-c3c(CCCn4cccc4)ccc4c3OCC(=O)N4)ccn2n1 > (1612) -13.6 > (1612) 388.43 > (1612) 2.74 > (1612) 99.5 > (1612) 0.548 > (1612) 0 > (1612) 15 > (1612) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497947816a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2670 124.2330 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1400 123.2370 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 123.5180 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 122.3420 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 121.9460 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.6880 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.3790 11.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9860 120.1480 10.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 120.2340 8.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3840 119.6930 8.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 120.9190 7.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4530 122.4130 7.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 122.9450 7.5020 N 0 0 1 0 0 0 0 0 0 0 0 0 33.8490 121.8900 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9190 122.5480 6.4250 C 0 0 2 0 0 0 0 0 0 0 0 0 36.0340 123.3610 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2500 124.6510 6.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3110 123.8640 5.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8430 123.8190 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.8560 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 119.7920 11.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 120.0140 12.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.3040 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 120.5580 13.5040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.2640 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.1210 15.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.0990 16.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.9630 13.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6600 119.6990 11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 120.0660 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.3800 10.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 121.9740 10.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 0 18 17 1 1 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 13 1 0 28 22 1 0 18 15 1 0 M CHG 1 13 1 M END > (1613) 52_2H42_II260802140919497947816a > (1613) Nc1nc2cc(-c3c(C(=O)CC[NH+]4CC5CCC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1613) -13.6 > (1613) 433.49 > (1613) 0.81 > (1613) 116.0 > (1613) 0.513 > (1613) 1 > (1613) 17 > (1613) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497947852a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 34.5270 123.4690 7.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3240 122.6570 6.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1540 123.4770 6.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 122.5480 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6310 121.3410 7.3070 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7400 120.4310 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1910 120.2310 9.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.9580 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 119.7660 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1770 119.8530 12.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.1230 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.3040 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.5790 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8960 119.5070 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 119.8120 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 121.1410 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 121.6480 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 122.9460 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2060 123.8880 10.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 123.3310 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0820 122.1890 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 121.8690 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.1710 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.2780 14.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 119.7790 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 119.5680 15.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.6430 13.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.5560 6.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6330 121.4830 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 121.9770 8.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 5 30 1 0 29 2 1 0 30 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1614) 52_2H42_II260802140919497947852a > (1614) CC12CCC(Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)(CC1)O2 > (1614) -13.6 > (1614) 405.46 > (1614) 2.95 > (1614) 103.8 > (1614) 0.694 > (1614) 0 > (1614) 12 > (1614) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948292a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9230 124.1420 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 123.1790 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 123.5330 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 122.3740 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 122.0250 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4960 120.7270 10.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9450 120.4210 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2390 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1130 120.3620 8.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0140 121.0500 7.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6800 122.2230 7.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 122.4720 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3580 123.6240 6.2490 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0550 124.2250 4.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 123.2560 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4840 122.6690 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8220 124.0670 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 121.3740 5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 120.5100 6.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 119.9450 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.8430 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0240 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.3100 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.5420 13.2600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.1410 14.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.0400 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 119.9910 15.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.9390 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4750 119.6760 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 120.0090 10.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8110 121.3460 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5730 121.8840 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 6 13 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 17 15 1 0 M END > (1615) 52_2H42_II260802140919497948292a > (1615) Nc1nc2cc(-c3c(Cn4cc(C(O)C5CC5)cn4)ccc4c3OCC(=O)N4)ccn2n1 > (1615) -13.6 > (1615) 431.46 > (1615) 2.0 > (1615) 132.6 > (1615) 0.44 > (1615) 0 > (1615) 17 > (1615) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497948360c RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.4740 123.4530 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 122.6410 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 123.1800 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5480 122.1340 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9630 121.9910 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 120.7670 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.6690 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8250 120.9590 9.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 121.3490 8.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.1900 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 120.4350 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4730 121.9300 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 121.4400 5.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 120.1880 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 119.7990 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0200 118.3230 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 118.7620 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 120.8870 9.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 120.5180 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0030 120.2320 11.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 120.3100 11.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 120.0050 12.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.9280 14.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.6260 14.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.2650 15.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.8490 13.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 119.5820 10.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.7180 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7820 120.9820 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4740 121.3230 10.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 1 0 26 20 1 0 14 11 1 0 M END > (1616) 52_2H42_II260802140919497948360c > (1616) Nc1nc2cc(-c3c(CC4(C5CCC5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1616) -13.6 > (1616) 403.49 > (1616) 3.82 > (1616) 94.5 > (1616) 0.691 > (1616) 0 > (1616) 14 > (1616) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948957a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.1520 123.8500 6.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 123.1580 5.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 122.7450 6.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 123.6880 7.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2530 122.9990 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4890 121.6050 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.5570 8.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2070 120.4300 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 120.1370 10.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0760 119.9980 11.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 120.1200 12.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.3730 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.5220 11.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8840 120.7520 10.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9200 119.6480 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6140 119.9140 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 121.2320 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9310 121.7050 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 123.0130 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 123.9290 10.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.4350 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0760 122.3090 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4610 122.0300 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.5350 13.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.0580 14.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.0200 14.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9490 16.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 120.0010 13.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 121.4730 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3990 120.2690 6.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 29 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1617) 52_2H42_II260802140919497948957a > (1617) CCn1ncc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1C > (1617) -13.6 > (1617) 403.45 > (1617) 2.43 > (1617) 112.4 > (1617) 0.541 > (1617) 0 > (1617) 14 > (1617) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950172a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3250 122.6560 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2700 121.5120 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 121.7080 6.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 120.1240 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5780 120.0750 9.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.8180 9.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3090 119.7530 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.9500 11.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.2310 11.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.3140 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 120.6750 9.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3630 119.8410 9.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 120.2040 8.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 121.3640 9.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3530 121.8970 9.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4630 122.9950 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4910 123.8760 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6660 123.2020 10.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3730 122.1760 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 121.7870 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.5010 12.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.1120 13.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.0210 14.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.9970 15.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.8970 13.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 121.5740 6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0390 120.2200 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3190 119.7130 6.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4120 120.6150 6.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0610 121.9960 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7710 122.2810 6.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1618) 52_2H42_II260802140919497950172a > (1618) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCOCC1 > (1618) -13.6 > (1618) 421.5 > (1618) 3.3 > (1618) 103.8 > (1618) 0.67 > (1618) 0 > (1618) 11 > (1618) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497950192b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9730 123.8670 5.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5440 123.1130 7.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0170 121.6630 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 123.1720 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6260 122.0950 8.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 121.2080 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 121.2440 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2360 120.3620 5.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8440 119.3940 6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3270 119.2680 8.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.1840 8.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.0450 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 119.6910 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 119.5480 11.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.7680 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.1240 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.2550 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.6170 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5020 119.6330 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 120.0290 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 121.3630 10.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.9560 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0480 123.2150 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 124.2090 10.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 123.4990 10.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9240 122.3260 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 121.9080 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 120.3130 13.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.4360 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8630 14.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 119.6920 15.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 119.6040 13.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1619) 52_2H42_II260802140919497950192b > (1619) CC(C)COc1cnccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1619) -13.6 > (1619) 430.47 > (1619) 3.41 > (1619) 116.7 > (1619) 0.498 > (1619) 0 > (1619) 15 > (1619) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950460b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.3810 119.7900 6.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2060 118.6840 6.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 119.0700 7.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.4020 8.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0860 120.2310 9.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.9400 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 119.7980 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1650 119.9590 12.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.2560 11.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.3870 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8120 120.6960 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.6500 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5120 119.9850 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 121.3210 10.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 121.8580 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1360 123.1480 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2160 124.1080 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 123.4990 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0600 122.3450 10.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 121.9930 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.3780 12.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.5470 14.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 120.0150 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.8440 15.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.7970 13.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2220 121.6020 7.2950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7530 122.7090 8.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 123.8190 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4470 123.2450 6.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 122.2550 5.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 121.1450 6.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 31 26 1 0 25 8 1 0 19 14 1 0 M END > (1620) 52_2H42_II260802140919497950460b > (1620) COCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCOC1 > (1620) -13.6 > (1620) 423.47 > (1620) 2.47 > (1620) 113.0 > (1620) 0.648 > (1620) 0 > (1620) 14 > (1620) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497950463a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8940 123.5760 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 122.6880 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 123.1450 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.0380 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 121.7980 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.5300 10.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 120.3400 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9990 120.1900 10.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.2080 8.5830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2900 119.3710 7.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 119.4090 6.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.8430 5.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 121.7250 6.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2130 121.3830 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 122.2370 7.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 121.6540 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.0590 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 120.0450 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 120.1630 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.3090 12.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.4870 13.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.1580 14.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 120.2110 15.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 120.2360 16.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 120.1630 13.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.3970 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.6270 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 120.9350 10.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7160 121.3710 10.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 9 1 0 25 19 1 0 M END > (1621) 52_2H42_II260802140919497950463a > (1621) Nc1nc2cc(-c3c(C4CCCC(CO)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1621) -13.6 > (1621) 393.45 > (1621) 2.58 > (1621) 114.8 > (1621) 0.63 > (1621) 0 > (1621) 16 > (1621) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497950650b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 29.0310 117.6440 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1220 119.1000 6.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 119.4740 7.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4830 118.7570 7.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.7820 8.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0940 120.5130 9.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1840 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 119.9200 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 119.9730 12.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7900 120.2760 11.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2480 120.5400 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7900 120.7900 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.6900 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 119.9670 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.2910 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 121.7720 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0180 123.0840 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 124.0090 10.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 123.4960 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.3630 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3590 122.0730 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.2630 12.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.3470 14.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.7880 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.5060 15.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.6840 13.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 121.9130 7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 121.5510 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4690 123.1830 8.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 6 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1622) 52_2H42_II260802140919497950650b > (1622) CCC(=O)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1622) -13.6 > (1622) 393.45 > (1622) 3.03 > (1622) 111.6 > (1622) 0.689 > (1622) 0 > (1622) 15 > (1622) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M805;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497951539a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9280 123.6040 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 122.7000 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 123.1340 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8710 122.0130 10.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.7490 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.4770 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.2630 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.2150 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.3500 8.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 121.7740 7.8820 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4970 122.5960 8.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8120 122.6220 6.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 33.1230 121.9110 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4140 120.5640 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6050 120.0300 5.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4880 120.8490 5.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1370 122.1730 5.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9770 122.7150 5.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 121.9110 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 120.0550 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.9200 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 119.9550 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.1330 12.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.1430 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.2530 14.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.8670 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.6840 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.7890 13.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7650 119.3590 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 119.6100 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9970 120.9260 10.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7290 121.3840 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 1 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 12 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 13 1 0 M CHG 1 10 1 M END > (1623) 52_2H42_II260802140919497951539a > (1623) Nc1nc2cc(-c3c(C[NH+]4CC(c5ccccn5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1623) -13.6 > (1623) 428.48 > (1623) 0.89 > (1623) 111.9 > (1623) 0.445 > (1623) 1 > (1623) 11 > (1623) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497951928a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.6700 120.8000 3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2200 120.7700 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9320 119.9170 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2210 121.4210 4.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3000 122.3230 5.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1870 122.1010 6.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 120.9210 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 121.2650 7.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6390 120.4510 8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1310 120.2820 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 120.0410 9.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0280 119.8500 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 119.9010 12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.1390 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.3320 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8210 120.5880 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8480 119.5050 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 119.8020 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 121.1330 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 121.6310 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 122.9360 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1420 123.8740 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.3300 10.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0260 122.1890 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 121.8770 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9420 120.1370 13.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.2710 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.7920 14.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5740 15.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.6840 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 122.6210 7.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 123.1210 6.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 2 0 32 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1624) 52_2H42_II260802140919497951928a > (1624) CC(C)=CCn1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nn1 > (1624) -13.6 > (1624) 430.47 > (1624) 2.46 > (1624) 125.2 > (1624) 0.466 > (1624) 0 > (1624) 12 > (1624) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497952414a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.1640 121.3050 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7020 121.3290 6.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2210 120.0400 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3840 120.2850 8.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 120.2720 9.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 120.0750 9.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8800 120.0310 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.1550 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.3190 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.3790 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.5620 10.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.4230 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.6430 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 120.9480 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 121.3740 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 122.6910 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8380 123.5720 10.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.1580 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 122.0570 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 121.8280 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.4650 13.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1950 14.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 120.1750 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1600 15.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 120.1190 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2640 122.6240 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 123.6480 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 122.7900 6.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7010 123.1710 6.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 121.4810 6.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1625) 52_2H42_II260802140919497952414a > (1625) CC1(CNc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC(=O)N1 > (1625) -13.6 > (1625) 407.43 > (1625) 1.39 > (1625) 135.7 > (1625) 0.513 > (1625) 0 > (1625) 14 > (1625) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953883a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.9580 119.3370 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 119.5690 7.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6530 119.4470 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.8780 8.3980 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2530 121.9170 7.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 123.2790 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 123.7310 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8830 122.6230 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 121.5210 6.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.6180 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.3650 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 120.1100 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 120.0890 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.3300 12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.6060 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 120.8750 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.8040 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 120.1050 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.4280 10.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 121.9320 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 123.2250 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 124.1600 10.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 123.6110 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 122.4750 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 122.1600 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 120.3660 13.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 119.8050 14.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.7460 14.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 119.5590 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.8480 13.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1626) 52_2H42_II260802140919497953883a > (1626) CC(C)C(c1ccco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1626) -13.6 > (1626) 403.44 > (1626) 3.69 > (1626) 107.7 > (1626) 0.538 > (1626) 0 > (1626) 15 > (1626) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954208a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 31.0420 119.6070 7.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.6580 8.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8710 122.0390 8.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 122.0230 6.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4100 123.2810 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1110 122.0990 6.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1840 121.8280 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2120 121.2700 6.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 120.4500 9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 120.2000 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9270 119.9710 11.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.9930 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.2310 12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4490 11.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 120.6530 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.5280 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.7640 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 121.0700 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 121.5140 10.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 122.8220 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 123.7130 10.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 123.2720 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 122.1630 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.9150 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.2010 13.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.2930 14.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 119.8200 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 119.5770 16.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.7460 13.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 4 1 0 14 9 1 0 24 15 2 0 8 6 1 0 29 12 1 0 23 18 1 0 M END > (1627) 52_2H42_II260802140919497954208a > (1627) CN(CC1CC12CC2)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1627) -13.6 > (1627) 390.45 > (1627) 2.55 > (1627) 97.8 > (1627) 0.711 > (1627) 0 > (1627) 12 > (1627) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497954249a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1810 123.3790 7.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8360 122.9330 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1050 122.4590 5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7830 121.8120 5.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 122.2410 6.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 123.3810 6.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 121.2640 7.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.8400 7.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 119.2150 7.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2500 120.3280 8.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8660 120.2720 10.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 120.0560 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 119.9960 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.1400 12.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.3470 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.4160 11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5970 120.6580 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6200 119.5780 11.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 119.8490 11.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 121.1490 10.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6320 121.6230 10.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.9140 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 123.8240 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 123.3150 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.2010 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1810 121.9150 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.5480 13.5720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.1630 14.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1610 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.1530 16.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 120.0990 13.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 121.5880 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1628) 52_2H42_II260802140919497954249a > (1628) CC(C)CC(=O)N1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1628) -13.6 > (1628) 434.5 > (1628) 2.67 > (1628) 114.8 > (1628) 0.652 > (1628) 0 > (1628) 15 > (1628) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956525c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.5120 120.2550 9.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 120.6700 9.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 119.7540 9.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 120.4820 9.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2000 120.1390 9.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1080 121.0700 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.6490 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4190 120.4810 9.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0910 120.6920 7.9540 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3210 119.5940 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 120.2830 6.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4110 121.6770 6.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 122.0410 7.5840 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5140 123.0680 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 122.4750 6.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 121.7230 5.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2200 121.3830 5.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7690 121.8890 6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8260 122.5460 7.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 120.0840 9.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1990 119.8520 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.0050 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.3950 11.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1260 120.6010 12.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.1110 14.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 119.8660 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6970 15.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.7880 13.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 122.4730 10.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3960 122.8020 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 121.8150 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 121.9240 9.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (1629) 52_2H42_II260802140919497956525c > (1629) Nc1nc2cc(-c3c([NH+]4CCCC4Cn4nccn4)ccc4c3OCC(=O)N4)ccn2n1 > (1629) -13.6 > (1629) 432.47 > (1629) 0.28 > (1629) 129.7 > (1629) 0.422 > (1629) 1 > (1629) 10 > (1629) A:H613;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956534b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.2000 124.1790 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0960 123.2040 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.5310 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 122.3660 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3730 121.9930 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7260 120.6850 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.3600 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.2660 9.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5770 120.4560 8.0710 N 0 0 2 0 0 0 0 0 0 0 0 0 29.3960 119.6250 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 118.8910 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 119.8100 5.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6830 120.3270 7.0280 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4540 121.6400 6.7920 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9580 122.8940 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1770 123.7820 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 122.8010 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8190 121.4980 7.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.9770 9.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 119.7600 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.8380 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.1380 11.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.1850 12.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.2340 14.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.7110 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.4600 15.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.5920 13.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6860 119.6560 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 120.0140 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0430 121.3570 10.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8170 121.9140 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 14 1 0 27 21 1 0 M CHG 1 9 1 M END > (1630) 52_2H42_II260802140919497956534b > (1630) Nc1nc2cc(-c3c([NH+]4CCCC4C4CCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (1630) -13.6 > (1630) 421.48 > (1630) 1.17 > (1630) 108.2 > (1630) 0.586 > (1630) 1 > (1630) 15 > (1630) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497957172a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.3740 121.7400 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2420 122.0880 6.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2340 121.1900 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 120.1380 7.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2600 121.6520 5.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 122.7840 6.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5690 122.3410 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3700 120.8220 7.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.3790 8.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.2650 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 120.0680 10.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 119.9370 11.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 120.0130 12.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.2160 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 120.3430 11.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 120.5390 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 119.4120 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 119.6490 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 120.9590 10.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5970 121.4050 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 122.7220 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7750 123.6190 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 123.1660 10.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 122.0520 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 121.8040 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7340 120.2420 13.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.4400 14.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 119.9910 14.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 119.8140 16.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.8540 13.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1780 120.2690 6.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 120.6160 5.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 32 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (1631) 52_2H42_II260802140919497957172a > (1631) CNC(=O)N1CC[NH+](Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1631) -13.6 > (1631) 437.48 > (1631) -0.65 > (1631) 131.3 > (1631) 0.431 > (1631) 1 > (1631) 15 > (1631) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497957470a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.7470 121.7620 8.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9710 120.5650 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8860 119.3500 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 120.8990 6.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 120.3380 6.1360 N 0 0 1 0 0 0 0 0 0 0 0 0 31.4380 119.2100 7.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 119.6690 7.6870 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4680 120.3830 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 121.3540 6.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6950 122.0110 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.8730 8.6310 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8260 120.6110 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 120.4300 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 120.1680 11.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 120.0890 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6130 120.2720 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.5350 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5410 120.7190 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6100 119.5880 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 119.8200 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8190 121.1300 10.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5700 121.5740 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 122.8910 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7670 123.7840 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 123.3360 10.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 122.2250 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0620 121.9850 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7820 120.1600 13.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.1630 14.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8770 119.7640 14.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.4750 15.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.8010 13.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 5 1 0 17 12 1 0 27 18 2 0 11 7 1 0 32 15 1 0 26 21 1 0 M CHG 2 5 1 11 1 M END > (1632) 52_2H42_II260802140919497957470a > (1632) CC(C)C[NH+]1CC2CC1C[NH+]2c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1632) -13.6 > (1632) 435.53 > (1632) -0.48 > (1632) 103.4 > (1632) 0.443 > (1632) 2 > (1632) 13 > (1632) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497958751a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.0960 123.1020 6.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 123.5430 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 122.7580 8.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 121.5140 7.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0330 121.3570 6.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4970 120.1430 6.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 119.5280 7.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.3970 8.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 120.2070 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.9230 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 119.7400 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.8610 12.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.1610 12.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.3290 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.6670 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 119.6350 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 119.9910 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 121.3370 10.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7770 121.8970 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 123.1920 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1710 124.1740 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.5200 10.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.3480 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 121.9730 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.2500 13.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.4120 14.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.8570 14.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.6520 15.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.6630 13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1633) 52_2H42_II260802140919497958751a > (1633) CCCn1ncnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1633) -13.6 > (1633) 390.41 > (1633) 1.98 > (1633) 125.2 > (1633) 0.546 > (1633) 0 > (1633) 14 > (1633) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960141a RDKit 3D 32 35 0 0 0 0 0 0 0 0999 V2000 30.4130 119.4060 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.5470 7.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2610 120.2950 9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.9750 9.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0990 119.7540 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 119.8570 11.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.1620 11.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.3720 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9370 120.6510 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0000 119.6270 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 119.9360 9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 121.2250 9.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 121.7360 9.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1830 122.9840 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2280 123.9070 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 123.3420 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1220 122.2280 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 121.9040 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.2030 12.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.3340 13.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 119.7760 14.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.5390 15.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.6170 13.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 122.0330 7.1720 S 0 0 0 0 0 0 0 0 0 0 0 0 31.6180 122.9550 8.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 122.3800 6.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 121.6110 6.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 121.9660 6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0740 121.0490 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6140 119.8020 5.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8270 120.6110 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0450 121.8470 5.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 8 3 1 0 18 9 2 0 23 6 1 0 17 12 1 0 M END > (1634) 52_2H42_II260802140919497960141a > (1634) CN(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)S(=O)(=O)CCC(C)(C)C > (1634) -13.6 > (1634) 458.54 > (1634) 2.51 > (1634) 131.9 > (1634) 0.6 > (1634) 0 > (1634) 12 > (1634) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960512a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.4370 121.6890 6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3920 120.2920 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6100 119.5500 7.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5610 118.4020 6.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 118.0160 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6790 118.8480 7.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 119.8220 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 121.0390 8.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3100 121.8840 7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.6880 9.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 120.4920 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 120.1740 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 120.0640 12.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.2690 12.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.5840 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5820 120.7970 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6310 119.6920 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 119.9390 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8610 121.2420 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5900 121.6910 10.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 122.9890 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7930 123.8810 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 123.4250 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 122.3200 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1310 122.0620 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 120.1220 13.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.1520 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.6850 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.3540 15.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 119.7230 13.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1635) 52_2H42_II260802140919497960512a > (1635) CCn1ncnc1C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1635) -13.6 > (1635) 404.43 > (1635) 2.07 > (1635) 125.2 > (1635) 0.533 > (1635) 0 > (1635) 14 > (1635) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497960648a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.3800 119.4950 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.8880 6.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 121.8850 5.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 121.1750 7.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.0630 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1690 120.0780 9.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.7920 10.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0420 119.7720 11.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.0130 12.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.2760 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.3140 11.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8560 120.5830 10.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 119.5020 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5560 119.7920 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 121.1170 10.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 121.6190 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1350 122.9250 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1990 123.8660 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 123.3100 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 122.1670 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 121.8570 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.5620 13.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 120.1560 14.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.1370 15.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.1740 16.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.0090 13.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 122.5950 8.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 123.5310 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2130 122.6420 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8280 121.2440 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 2 1 M END > (1636) 52_2H42_II260802140919497960648a > (1636) C[NH+](C)C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCC1 > (1636) -13.6 > (1636) 407.5 > (1636) 1.31 > (1636) 99.0 > (1636) 0.606 > (1636) 1 > (1636) 17 > (1636) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960979a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 31.6120 120.3590 5.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 119.9470 7.0400 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4640 119.3160 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 120.0870 6.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5070 118.0750 6.4210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 121.0880 8.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4380 122.3840 7.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2450 120.7260 9.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 120.5070 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 120.1600 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 120.0470 12.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.2750 11.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.6130 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9090 120.8300 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 119.7160 10.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 119.9610 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 121.2710 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 121.7200 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 123.0320 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 123.9300 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 123.4700 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0520 122.3580 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 122.1000 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9920 120.1290 12.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 120.1250 14.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 119.6330 14.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.2830 15.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.6790 13.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 -1 M END > (1637) 52_2H42_II260802140919497960979a > (1637) CC(C(=O)[O-])C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1637) -13.6 > (1637) 380.38 > (1637) 0.8 > (1637) 134.7 > (1637) 0.683 > (1637) -1 > (1637) 12 > (1637) A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497961072a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8030 123.7720 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 122.8610 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 123.2930 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7360 122.1720 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 121.9040 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.6260 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.3980 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 120.3840 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.5950 8.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4680 119.8720 7.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2690 120.3860 6.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0640 121.4220 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 121.6000 7.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7300 122.6830 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2220 122.3940 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 123.0810 6.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 123.7630 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 120.1830 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 119.9750 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.9830 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.1940 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 120.1540 13.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.3230 14.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 119.8410 14.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2730 119.6060 15.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 119.7520 13.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 119.5120 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 119.7690 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8650 121.0880 10.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5990 121.5480 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 14 1 0 26 20 1 0 M END > (1638) 52_2H42_II260802140919497961072a > (1638) Nc1nc2cc(-c3c(-c4nncn4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1638) -13.6 > (1638) 402.42 > (1638) 2.29 > (1638) 125.3 > (1638) 0.538 > (1638) 0 > (1638) 13 > (1638) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962204b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4210 119.9800 9.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 120.4830 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4880 119.6180 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 120.4280 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 120.1470 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 121.0920 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.6300 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7910 120.3010 9.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2600 120.4060 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2450 121.8920 7.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3660 122.8100 8.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 123.5390 7.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4410 123.6720 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 122.7890 5.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3300 119.6910 7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 119.2280 6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 118.5750 6.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4950 119.4590 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8130 119.8860 8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.7360 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.5970 11.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.9740 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.4760 12.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.8630 13.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.5050 14.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 120.1330 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 120.0430 15.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.8460 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2460 122.4960 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 122.7890 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 121.7560 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 121.7700 9.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 14 12 1 0 M CHG 2 10 1 17 1 M END > (1639) 52_2H42_II260802140919497962204b > (1639) Nc1nc2cc(-c3c(C4([NH2+]CC5CC5)CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1639) -13.6 > (1639) 435.53 > (1639) -0.16 > (1639) 127.8 > (1639) 0.443 > (1639) 2 > (1639) 14 > (1639) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962267a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.0200 122.9350 6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 121.6830 5.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6280 120.8170 6.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 119.7710 5.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2500 121.2760 7.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.5320 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.3580 9.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2340 120.1260 10.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7690 119.9430 11.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.9900 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.2030 12.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 120.3710 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5460 120.5710 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 119.4420 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 119.6780 10.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8320 120.9880 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 121.4320 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 122.7490 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7360 123.6440 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 123.2010 10.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6870 122.0880 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 121.8420 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6930 120.1920 13.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 120.3710 14.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 119.9070 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.7070 15.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.7930 13.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8900 120.9740 5.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9910 121.7280 4.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1910 120.6930 3.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 2 28 1 0 28 29 1 0 29 30 1 0 12 7 1 0 22 13 2 0 30 28 1 0 27 10 1 0 21 16 1 0 M END > (1640) 52_2H42_II260802140919497962267a > (1640) CC(C(=O)NCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1640) -13.6 > (1640) 406.45 > (1640) 1.97 > (1640) 123.6 > (1640) 0.595 > (1640) 0 > (1640) 13 > (1640) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497962538a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.0350 121.8710 5.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5240 120.9060 6.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1750 119.5370 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 120.7420 6.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2570 119.9090 7.0710 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3060 118.9680 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.7850 8.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5660 122.2850 7.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 120.5590 9.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 120.3510 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 120.1060 11.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 120.0650 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.2620 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.5000 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.6920 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5630 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 119.7880 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 121.0870 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.5290 10.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 122.8400 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8470 123.7320 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 123.2860 10.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 122.1770 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.9370 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.1890 13.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 120.1580 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.7850 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4170 119.5300 15.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8020 13.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1641) 52_2H42_II260802140919497962538a > (1641) CC(C)[NH2+]C(C)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1641) -13.6 > (1641) 395.49 > (1641) 1.77 > (1641) 111.2 > (1641) 0.61 > (1641) 1 > (1641) 13 > (1641) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497962784a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7580 119.1840 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.4950 7.8150 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4870 121.5660 7.6640 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5040 120.8610 6.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 121.2670 6.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4360 121.7080 5.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7160 121.5070 6.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1590 120.0650 6.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3610 119.8210 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6870 121.1920 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7210 122.0890 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9300 120.3490 9.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.0580 9.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.9030 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0100 11.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.2640 11.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.4260 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 120.6490 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 119.5380 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 119.7960 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 121.1130 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6670 121.5780 10.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8450 122.8890 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8750 123.7980 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 123.3170 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 122.1960 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 121.9280 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.4160 12.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 119.9270 14.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.8870 14.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8090 15.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8780 13.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 3 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 7 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 7 1 M END > (1642) 52_2H42_II260802140919497962784a > (1642) CC(O)(C#CC[NH+]1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1642) -13.6 > (1642) 433.49 > (1642) 0.2 > (1642) 119.2 > (1642) 0.438 > (1642) 1 > (1642) 12 > (1642) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497963017a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5030 119.6070 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.6320 8.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0550 122.0190 7.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3550 122.6740 7.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 122.1860 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 122.8620 6.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3540 124.3580 5.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7710 124.9090 6.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5340 123.9320 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5390 122.8390 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.4630 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1550 120.2760 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 120.0930 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.0900 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.2860 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 120.4890 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4820 120.7610 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 119.6840 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 119.9870 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7820 121.3190 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5300 121.8250 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 123.1280 10.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 124.0700 10.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 123.5140 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 122.3700 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 122.0530 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6760 120.3590 13.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 119.8430 14.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 119.8440 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 119.7220 15.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.9240 13.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1643) 52_2H42_II260802140919497963017a > (1643) CN(CC=CC1CCCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1643) -13.6 > (1643) 418.5 > (1643) 3.49 > (1643) 97.8 > (1643) 0.616 > (1643) 0 > (1643) 14 > (1643) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497964393b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.3900 120.9730 6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7650 121.4100 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 121.2330 7.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1140 122.5660 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.0090 8.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 120.0820 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.9430 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1130 119.9680 11.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2390 120.1430 12.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8710 120.3290 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.3190 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9140 120.5850 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9380 119.5080 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 119.8050 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 121.1340 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 121.6450 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1980 122.9480 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2630 123.8930 10.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 123.3390 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 122.1920 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5050 121.8770 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.6080 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1400 14.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.2220 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 120.2650 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 120.1690 13.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 121.0010 6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.9550 5.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1800 121.8860 6.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 2 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 29 -1 M END > (1644) 52_2H42_II260802140919497964393b > (1644) CCC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)[O-] > (1644) -13.6 > (1644) 394.41 > (1644) 1.02 > (1644) 134.7 > (1644) 0.659 > (1644) -1 > (1644) 13 > (1644) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965128c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.3500 119.2780 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.6620 7.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1520 120.4790 9.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 120.1850 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0450 120.0010 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2050 120.0730 11.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.3220 11.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.5260 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 120.7390 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 119.6340 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 119.8860 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 121.1900 10.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 121.6530 10.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0350 122.9580 10.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 123.8650 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 123.3790 10.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 122.2610 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 121.9940 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.4240 12.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 119.9670 14.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.8900 14.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7680 15.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.9040 13.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6400 121.7450 7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8360 122.6610 7.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 121.4710 7.0490 N 0 0 2 0 0 0 0 0 0 0 0 0 32.0040 121.0590 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2830 120.2840 5.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8470 119.7590 4.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0370 119.0960 4.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4850 119.0900 6.2060 S 0 0 0 0 0 0 0 0 0 0 0 0 34.0830 119.9640 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 1 6 27 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 26 2 1 0 32 28 2 0 8 3 1 0 18 9 2 0 23 6 1 0 17 12 1 0 M CHG 1 26 1 M END > (1645) 52_2H42_II260802140919497965128c > (1645) CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC[NH+]1Cc1ccsc1 > (1645) -13.6 > (1645) 447.54 > (1645) 2.07 > (1645) 99.0 > (1645) 0.445 > (1645) 1 > (1645) 12 > (1645) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497966010a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 35.9590 123.9130 6.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6770 123.5050 7.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4150 123.8390 6.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 123.2450 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 122.7470 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 122.1150 8.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.6520 8.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.4650 10.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 120.2470 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8260 120.0350 11.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0490 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.2670 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0540 120.4740 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 120.6900 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.6190 11.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 119.8730 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 121.1530 11.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6040 121.6030 10.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 122.8820 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8230 123.7670 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 123.2900 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 122.2010 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1490 121.9350 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.2350 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.3620 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 119.8910 14.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6530 16.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 119.8140 13.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 3 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1646) 52_2H42_II260802140919497966010a > (1646) CCCC#CCCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1646) -13.6 > (1646) 375.43 > (1646) 3.05 > (1646) 94.5 > (1646) 0.684 > (1646) 0 > (1646) 14 > (1646) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497966620a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.3240 122.6450 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 122.6720 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 124.0300 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 121.5120 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 121.4410 6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.4250 5.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6170 119.4310 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 119.3680 7.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.4170 8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2610 120.2610 9.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6230 119.9870 9.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1180 119.8140 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.9130 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.1770 11.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.3480 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9350 120.6050 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9960 119.5290 10.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 119.8170 9.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 121.1300 10.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 121.6230 9.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1780 122.9140 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2220 123.8390 10.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 123.3090 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1160 122.1800 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4910 121.8770 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.2240 12.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.3440 14.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9870 119.8540 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.6500 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 119.7140 13.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1647) 52_2H42_II260802140919497966620a > (1647) CC(C)c1cncnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1647) -13.6 > (1647) 401.43 > (1647) 2.89 > (1647) 120.3 > (1647) 0.541 > (1647) 0 > (1647) 13 > (1647) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497967248a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.9710 119.2150 5.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5310 120.0300 4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5180 121.1160 4.9130 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1100 122.3100 5.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 122.9910 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 121.9070 6.3980 N 0 0 2 0 0 0 0 0 0 0 0 0 31.0680 121.8400 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8410 120.4150 8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2870 120.2700 9.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 120.0610 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1140 119.9020 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2180 119.9540 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8550 120.1600 12.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.3110 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.5250 10.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9800 119.4110 10.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6670 119.6700 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 120.9890 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 121.4610 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 122.7740 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 123.6870 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 123.1960 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 122.0710 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4980 121.7990 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.1680 13.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.3040 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 119.8720 14.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.6770 15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 119.7700 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 120.6220 5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 6 1 M END > (1648) 52_2H42_II260802140919497967248a > (1648) CCC1CC[NH+](CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1648) -13.6 > (1648) 407.5 > (1648) 1.17 > (1648) 99.0 > (1648) 0.59 > (1648) 1 > (1648) 13 > (1648) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497967423a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8980 123.8730 10.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 122.9410 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 123.3360 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 122.1950 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 121.8940 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 120.6150 10.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0500 120.3660 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 120.1600 9.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.1910 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 121.1970 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 120.7800 6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5070 121.1550 7.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6750 120.2180 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8900 121.1210 6.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4410 122.4910 7.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9960 122.5410 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 122.6700 7.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 122.1040 6.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2150 119.8600 9.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 119.8040 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 120.0250 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6480 120.2980 11.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.5670 12.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.1580 14.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.1050 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 120.1080 15.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.9890 13.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 119.5260 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 119.8100 10.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 121.1350 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.6320 10.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 10 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 12 1 0 M CHG 1 12 1 M END > (1649) 52_2H42_II260802140919497967423a > (1649) Nc1nc2cc(-c3c(CC4(C[NH+]5CCCC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1649) -13.6 > (1649) 419.51 > (1649) 1.31 > (1649) 99.0 > (1649) 0.579 > (1649) 1 > (1649) 11 > (1649) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497968111a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1890 123.8390 6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7970 124.1710 6.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 123.2630 6.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5560 123.8160 7.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 122.8720 7.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4170 121.7300 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 120.4680 8.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0860 119.2650 7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 120.3270 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 120.1590 9.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1490 120.0260 11.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 120.0540 12.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.2290 12.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.3790 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9510 120.6240 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0100 119.5210 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 119.7880 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 121.1070 10.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0010 121.5780 10.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1720 122.8860 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2070 123.8000 10.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4480 123.3070 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 122.1840 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 121.9050 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 120.3210 13.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4490 119.8600 14.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.8890 14.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.8160 15.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 119.9360 13.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 121.9350 7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8800 120.9580 7.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 120.0650 5.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 31 1 0 31 32 1 0 30 3 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1650) 52_2H42_II260802140919497968111a > (1650) CCc1onc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1CC > (1650) -13.6 > (1650) 432.48 > (1650) 3.57 > (1650) 120.6 > (1650) 0.494 > (1650) 0 > (1650) 13 > (1650) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969394a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9550 123.9170 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 123.0180 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 123.4550 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 122.3420 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2820 122.0850 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.8200 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 120.6170 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 120.4520 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.6510 8.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8050 121.8340 7.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 122.6520 7.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 121.9020 6.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6300 121.0890 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4490 119.9340 7.9840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8760 119.0360 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 119.7630 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 121.1770 5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 121.6970 4.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 120.1090 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 119.9650 11.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.1490 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.4680 12.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9500 120.6940 13.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.1950 14.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.1000 14.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0260 16.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.0300 13.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.7040 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.9490 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 121.2570 10.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.7070 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 12 10 1 1 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 17 12 1 0 M END > (1651) 52_2H42_II260802140919497969394a > (1651) Nc1nc2cc(-c3c(N4C(=O)C5CC4CCC5=O)ccc4c3OCC(=O)N4)ccn2n1 > (1651) -13.6 > (1651) 418.41 > (1651) 1.39 > (1651) 131.9 > (1651) 0.601 > (1651) 0 > (1651) 17 > (1651) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497970749a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1750 124.1830 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0740 123.2410 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 123.5960 10.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 122.4620 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 122.1220 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.8320 11.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.5230 11.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.4830 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.7760 8.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 119.6420 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1110 119.7660 6.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8870 118.9800 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 119.9060 8.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 120.9000 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4420 121.3580 6.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8160 121.2270 6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 120.7760 6.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2750 121.8880 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 120.2090 10.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 119.9620 11.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 119.9840 12.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2610 12.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.3410 13.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 119.8540 15.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.7150 15.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4850 119.5330 16.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.7530 14.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 119.7890 11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 120.1180 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 121.4410 11.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.9630 10.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 16 11 1 0 27 21 1 0 18 14 1 0 M CHG 1 11 1 M END > (1652) 52_2H42_II260802140919497970749a > (1652) Nc1nc2cc(-c3c(CC[NH+]4CCC5(CC4)CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1652) -13.6 > (1652) 419.51 > (1652) 1.31 > (1652) 99.0 > (1652) 0.592 > (1652) 1 > (1652) 14 > (1652) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:Q775;A:A779;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497971972a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.9130 120.7580 7.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4700 121.0480 7.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8580 122.1880 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4990 122.4370 7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 121.5570 6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 121.8290 6.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 121.4720 5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 121.7660 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.3660 8.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.2050 9.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.7830 9.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 119.6330 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 119.8920 12.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.3090 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.4780 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 120.9260 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3700 122.2550 11.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0800 122.6060 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.7070 10.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 121.8680 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5030 120.6960 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2760 120.3550 9.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5020 119.7950 9.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 120.4340 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 120.0620 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.6190 13.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.1660 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 119.9190 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8180 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 119.7500 13.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3380 120.4190 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6960 120.1600 6.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1653) 52_2H42_II260802140919497971972a > (1653) Cc1ccc(N(C)CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (1653) -13.6 > (1653) 428.5 > (1653) 3.3 > (1653) 97.8 > (1653) 0.506 > (1653) 0 > (1653) 13 > (1653) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497972844a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.4360 123.5950 6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3430 122.8180 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1280 121.3780 7.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6460 121.4650 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.5100 8.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7320 119.1980 7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 119.2800 6.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.3100 9.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2050 120.0890 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.9050 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 119.9510 11.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.1770 11.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 120.3510 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5640 120.5900 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6010 119.4830 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 119.7500 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 121.0730 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 121.5450 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7750 122.8580 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 123.7750 10.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 123.2790 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7360 122.1520 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 121.8710 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.1870 12.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4730 120.2940 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.8480 14.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.6440 15.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 119.7470 13.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1654) 52_2H42_II260802140919497972844a > (1654) CCC(C)C(CO)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1654) -13.6 > (1654) 381.44 > (1654) 2.43 > (1654) 114.8 > (1654) 0.625 > (1654) 0 > (1654) 14 > (1654) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497973812b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 36.4150 122.6440 5.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1140 123.2710 5.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1210 122.6340 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 121.3340 5.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 121.0240 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 122.0990 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 123.5420 6.4130 S 0 0 0 0 0 0 0 0 0 0 0 0 30.8480 122.0320 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 120.6200 8.3730 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1460 120.4320 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 120.2050 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 120.0130 11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 120.0290 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7930 120.2470 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.4580 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 120.7010 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.6010 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5440 119.8780 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 121.2040 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8610 121.6850 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 122.9970 10.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1090 123.9210 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.4090 10.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.2760 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 121.9860 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 120.3190 13.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 119.8200 14.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 119.7880 14.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.6550 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 119.8500 13.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1100 119.4890 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5830 119.6220 7.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 32 1 0 7 3 1 0 15 10 1 0 25 16 2 0 32 5 1 0 30 13 1 0 24 19 1 0 M END > (1655) 52_2H42_II260802140919497973812b > (1655) CNc1nc2c(s1)CC(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CC2 > (1655) -13.6 > (1655) 447.52 > (1655) 3.08 > (1655) 119.5 > (1655) 0.441 > (1655) 0 > (1655) 13 > (1655) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974252a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.5180 119.8420 7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 120.8550 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 122.0380 6.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 120.3860 6.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 119.1090 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5080 118.5520 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 119.5800 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 119.8430 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.6290 8.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.4160 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.2230 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 120.0470 11.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0590 12.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.2530 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.4380 11.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7160 120.6630 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7450 119.5740 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 119.8310 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.1250 10.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.5860 10.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 122.8680 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0090 123.7630 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 123.2880 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 122.1840 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 121.9140 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3320 13.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 119.8100 14.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.8290 15.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.7230 16.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6390 119.9030 14.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 120.8390 5.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8580 121.3970 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1656) 52_2H42_II260802140919497974252a > (1656) CC(=O)N1CCC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1656) -13.6 > (1656) 434.5 > (1656) 2.5 > (1656) 114.8 > (1656) 0.652 > (1656) 0 > (1656) 15 > (1656) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497974440a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.1990 118.8200 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 119.2500 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6160 120.5450 8.2420 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3520 121.6370 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5220 122.9900 7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 123.5080 6.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 122.4640 5.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 121.2910 6.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1560 120.3460 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.1500 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0520 119.9950 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 120.0360 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.2440 12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.4090 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8460 120.6690 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8750 119.5790 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5690 119.8670 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.1960 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.6890 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1020 122.9980 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1560 123.9310 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 123.3980 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 122.2590 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 121.9570 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.3550 13.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 119.8700 14.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.8620 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7690 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 119.8990 13.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1657) 52_2H42_II260802140919497974440a > (1657) CCC(c1cnco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1657) -13.6 > (1657) 390.4 > (1657) 2.84 > (1657) 120.6 > (1657) 0.549 > (1657) 0 > (1657) 13 > (1657) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974528a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8450 124.1700 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 123.2130 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 123.5610 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 122.4100 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0700 122.0690 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4510 120.7930 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9040 120.5040 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.4490 9.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.6750 8.2830 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6450 119.3540 7.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 118.7670 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 119.7600 5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 121.2150 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0700 121.4210 7.3490 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2880 122.8840 7.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 123.6310 6.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6440 123.4780 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7920 122.3370 7.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.1680 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.9630 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.0220 12.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.2880 12.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6790 120.4070 13.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 119.8750 14.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 119.8090 14.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.6810 15.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.8380 13.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4400 119.7440 10.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 120.0660 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7570 121.3900 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5180 121.9210 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 M CHG 1 14 1 M END > (1658) 52_2H42_II260802140919497974528a > (1658) Nc1nc2cc(-c3c(C4CCCC[NH+]4CCCO)ccc4c3OCC(=O)N4)ccn2n1 > (1658) -13.6 > (1658) 423.5 > (1658) 0.8 > (1658) 119.2 > (1658) 0.482 > (1658) 1 > (1658) 15 > (1658) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974815b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.6900 124.6920 5.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8070 123.7850 5.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 124.1990 6.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 123.2980 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 121.9890 7.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 121.2130 5.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2910 120.0820 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 119.8800 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 118.8450 7.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 121.1090 7.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2970 120.7770 9.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 120.3850 9.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1250 120.0540 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 120.0860 11.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.4580 11.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.8110 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0120 121.1940 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5590 122.5740 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 122.8690 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 121.8610 10.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 121.9510 9.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 120.6930 9.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4420 120.2590 9.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6920 119.7960 9.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 120.5370 9.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 120.2230 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.5490 12.8450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 119.8860 14.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.6980 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.4430 15.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 119.7670 13.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1659) 52_2H42_II260802140919497974815b > (1659) CC=CC=C1CCC(=O)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1659) -13.6 > (1659) 415.45 > (1659) 3.26 > (1659) 111.6 > (1659) 0.679 > (1659) 0 > (1659) 12 > (1659) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497976508a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.1580 120.3340 5.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 121.0030 6.8180 N 0 0 1 0 0 0 0 0 0 0 0 0 32.3010 122.5010 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 122.8700 6.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6830 123.1410 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7520 123.9990 6.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1100 124.7130 5.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 124.2170 5.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.5870 7.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5830 121.5730 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 119.1980 7.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1240 120.4150 9.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 120.1920 9.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0360 120.0550 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 120.1260 11.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.3290 11.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.4700 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8060 120.6530 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 119.5400 10.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 119.7770 9.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 121.0750 10.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 121.5110 10.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 122.8190 10.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9610 123.7050 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 123.2600 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.1620 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 121.9180 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.4640 12.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 119.9730 13.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9900 14.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9250 15.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.0150 13.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 8 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 2 1 M END > (1660) 52_2H42_II260802140919497976508a > (1660) C[NH+](CC1CCOC1)C(C)(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1660) -13.6 > (1660) 437.52 > (1660) 1.1 > (1660) 108.2 > (1660) 0.552 > (1660) 1 > (1660) 16 > (1660) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497976992b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.2010 123.3910 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2640 122.8460 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 122.1820 6.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3330 120.6760 6.6100 N 0 0 2 0 0 0 0 0 0 0 0 0 32.6540 120.1680 5.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1970 119.8740 7.2710 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1720 119.3700 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.6790 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0110 120.4620 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 120.1730 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.9860 11.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 120.0590 12.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.3070 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1760 120.5030 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.6960 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 119.5780 10.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.8110 10.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.1100 10.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 121.5550 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 122.8630 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8970 123.7560 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 123.3020 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 122.1940 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 121.9460 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.4190 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 119.8820 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.8540 14.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7460 15.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.8930 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1661) 52_2H42_II260802140919497976992b > (1661) C#CC[NH+](C)C(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1661) -13.6 > (1661) 391.46 > (1661) 0.39 > (1661) 99.0 > (1661) 0.547 > (1661) 1 > (1661) 15 > (1661) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497977081a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.2560 122.5470 7.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 121.4040 7.8340 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7560 120.1640 8.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 120.0930 10.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.8640 10.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0900 119.7880 11.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2270 119.9470 12.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8650 120.1780 12.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.2500 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 120.4610 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9670 119.3390 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 119.5850 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 120.9000 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9930 121.3560 10.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1620 122.6720 10.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2270 123.5740 9.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 123.1070 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0650 121.9890 10.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 121.7310 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9700 120.2830 13.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.5350 14.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 120.0620 15.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.9330 16.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 119.8440 13.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 121.1230 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 121.8450 6.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0190 121.8570 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6890 120.5370 7.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 119.5700 6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1910 119.7160 5.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7690 121.1560 4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 26 25 1 1 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 9 4 1 0 19 10 2 0 31 26 1 0 24 7 1 0 18 13 1 0 M CHG 1 2 1 M END > (1662) 52_2H42_II260802140919497977081a > (1662) C[NH+](Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)CC1CC=CCC1 > (1662) -13.6 > (1662) 419.51 > (1662) 1.68 > (1662) 99.0 > (1662) 0.547 > (1662) 1 > (1662) 14 > (1662) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497977129a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.5830 124.7220 6.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0770 123.3090 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8040 123.0270 5.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 122.5020 6.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 121.2450 6.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 121.4680 7.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 120.4770 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 120.3100 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.1290 9.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8530 119.9500 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.9590 12.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.1470 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.3250 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.5300 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.4130 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 119.6590 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8900 120.9710 10.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.4260 10.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 122.7370 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8200 123.6400 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.1790 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 122.0620 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 121.8040 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.1130 13.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.2600 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 119.8290 14.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.6190 15.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.7540 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0260 122.7790 7.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9730 123.4230 7.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 2 0 29 30 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1663) 52_2H42_II260802140919497977129a > (1663) CCCc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)no1 > (1663) -13.6 > (1663) 404.43 > (1663) 2.84 > (1663) 120.6 > (1663) 0.525 > (1663) 0 > (1663) 14 > (1663) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497977133b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.1590 123.8640 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 122.9370 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 123.3420 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 122.2090 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 121.9140 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 120.6300 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.3780 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 120.3150 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.5290 8.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9370 121.8610 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6200 121.7010 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 121.1870 5.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 122.1820 6.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6770 122.7200 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0050 123.3850 7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1700 122.2390 6.2340 S 0 0 0 0 0 0 0 0 0 0 0 0 34.9940 121.2830 5.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6540 121.9870 5.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.0890 10.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 119.9040 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 119.9580 12.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8310 120.1960 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.2060 13.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5120 120.3740 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.8780 14.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.6630 15.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.7500 13.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9070 119.5360 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 119.8170 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.1430 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 121.6270 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (1664) 52_2H42_II260802140919497977133b > (1664) Nc1nc2cc(-c3c(CCC(=O)N4CCSCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1664) -13.6 > (1664) 438.51 > (1664) 1.82 > (1664) 114.9 > (1664) 0.638 > (1664) 0 > (1664) 12 > (1664) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497977276a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1700 123.8390 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1170 122.9070 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 123.3080 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 122.1700 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4460 121.8670 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8620 120.5780 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.3200 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 120.2570 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.4450 8.1950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5040 119.7600 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5960 120.8260 5.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2040 121.0360 5.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4550 121.8220 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 121.8890 7.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7700 122.1150 6.7970 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9510 122.1490 7.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 120.0190 9.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 119.8480 11.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.9240 12.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.1640 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.2080 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.3400 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 119.8680 14.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6740 15.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.7340 13.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8930 119.4890 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5890 119.7790 10.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 121.1070 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 121.5990 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 1 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 15 11 1 0 M END > (1665) 52_2H42_II260802140919497977276a > (1665) Nc1nc2cc(-c3c(C4CC5CCC4C5O)ccc4c3OCC(=O)N4)ccn2n1 > (1665) -13.6 > (1665) 391.43 > (1665) 2.18 > (1665) 114.8 > (1665) 0.617 > (1665) 0 > (1665) 14 > (1665) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497977551a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.6130 122.2710 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9840 120.9440 7.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9390 119.9990 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2080 120.3410 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 121.1080 5.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 121.0800 6.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2790 119.8420 7.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.2680 8.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8590 120.1670 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 119.9160 9.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 119.8170 11.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.9650 12.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.2020 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 120.2930 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.5230 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 119.4170 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 119.6850 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8590 121.0070 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5970 121.4840 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.7970 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8260 123.7160 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 123.2150 10.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 122.0840 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 121.8020 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7320 120.2960 13.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.5140 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7780 120.0420 14.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.8980 15.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.8430 13.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 121.6700 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 122.1470 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2000 123.2680 6.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 32 2 0 31 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 2 1 M END > (1666) 52_2H42_II260802140919497977551a > (1666) C[NH+](C)CCN1CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1=O > (1666) -13.6 > (1666) 436.5 > (1666) -0.23 > (1666) 119.3 > (1666) 0.508 > (1666) 1 > (1666) 13 > (1666) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497979400c RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.1800 123.0140 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 121.8520 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 120.4260 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 119.8490 7.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5470 120.7420 8.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0670 120.5440 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 120.2450 10.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.9840 11.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 120.0070 12.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.2780 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.5380 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 120.7880 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 119.6960 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 119.9690 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 121.2880 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 121.7650 10.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 123.0730 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0940 123.9920 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 123.4830 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 122.3560 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 122.0670 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2350 13.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.2850 14.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.7790 14.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.4990 16.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.7190 13.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 119.6330 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3500 118.2710 6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 119.3740 7.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 11 6 1 0 21 12 2 0 29 27 1 0 26 9 1 0 20 15 1 0 M END > (1667) 52_2H42_II260802140919497979400c > (1667) C#CCC(Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CC1 > (1667) -13.6 > (1667) 389.42 > (1667) 2.49 > (1667) 103.8 > (1667) 0.65 > (1667) 0 > (1667) 14 > (1667) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497981051a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8920 123.7850 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 122.8600 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 123.2670 10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 122.1350 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 121.8410 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 120.5560 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.3070 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8870 120.1870 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.2790 8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3340 121.7010 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9540 122.1570 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 121.0080 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 121.1130 7.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 122.7830 8.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7530 123.1900 6.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 121.7700 6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 119.9920 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8460 119.8980 10.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 120.0200 12.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6670 120.2310 11.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8360 120.3270 13.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.5380 14.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1030 14.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9840 15.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6300 119.9120 13.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 119.4620 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.7420 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 121.0660 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.5490 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 10 1 0 25 19 1 0 M END > (1668) 52_2H42_II260802140919497981051a > (1668) Nc1nc2cc(-c3c(CC4(CCO)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1668) -13.6 > (1668) 393.45 > (1668) 2.4 > (1668) 114.8 > (1668) 0.613 > (1668) 0 > (1668) 12 > (1668) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497981615a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.2010 122.1890 6.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 122.5490 7.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3130 123.8470 7.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 121.4270 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 121.1930 6.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3050 120.1610 6.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4970 119.7210 7.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.4680 8.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 120.2750 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 119.9070 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 119.6970 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 119.8500 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.1940 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1250 120.3920 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.7200 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 119.6950 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 120.0500 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.3840 10.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 121.9390 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0850 123.2160 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 124.1890 10.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5450 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 122.3860 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 122.0120 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.2980 13.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.3860 14.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 119.8130 14.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.5890 16.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.6220 13.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1669) 52_2H42_II260802140919497981615a > (1669) CC(C)c1[nH]ncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1669) -13.6 > (1669) 389.42 > (1669) 2.82 > (1669) 123.2 > (1669) 0.495 > (1669) 0 > (1669) 14 > (1669) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981771a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 33.8410 123.4870 5.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7340 122.6770 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 122.5270 7.7810 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3560 123.5930 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7550 121.1180 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 120.4230 6.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.6420 8.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9840 119.3840 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1090 120.4250 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 120.1820 10.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.9810 11.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 120.0130 12.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.2560 12.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.4730 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.7640 10.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 119.6920 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 120.0050 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 121.3410 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 121.8590 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 123.1640 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 124.1140 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5390 10.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 122.3880 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 122.0590 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.3530 13.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 119.8180 14.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 119.7760 14.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.6430 16.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.8290 13.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1670) 52_2H42_II260802140919497981771a > (1670) CCC(C)C(=O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1670) -13.6 > (1670) 393.45 > (1670) 3.03 > (1670) 111.6 > (1670) 0.689 > (1670) 0 > (1670) 12 > (1670) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497981886b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.4140 122.3970 7.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 122.0660 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 123.1540 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 122.1720 5.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3930 120.8620 5.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.7870 4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 119.9660 5.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 120.6140 7.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6530 120.4570 8.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0990 120.2360 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 119.9910 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 119.8320 11.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 119.9390 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.1950 12.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.3390 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 120.5530 10.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8740 119.4480 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5790 119.6980 10.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 121.0050 10.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 121.4800 9.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 122.7840 10.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0880 123.7000 9.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 123.1970 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 122.0720 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.8010 10.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.2570 13.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.4710 14.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.9430 14.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.7490 15.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.7610 13.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (1671) 52_2H42_II260802140919497981886b > (1671) CC1(C)C[NH2+]CCC1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1671) -13.6 > (1671) 407.5 > (1671) 1.46 > (1671) 111.2 > (1671) 0.609 > (1671) 1 > (1671) 13 > (1671) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497983919a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.7580 119.1300 7.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.4670 8.1350 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1970 120.3520 9.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 120.0960 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 119.9970 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1330 120.1280 12.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.3470 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2850 120.4540 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8290 120.6550 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 119.5410 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 119.7840 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.0890 10.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 121.5350 9.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 122.8370 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0030 123.7240 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 123.2760 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 122.1720 10.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 121.9240 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.5110 12.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.1360 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 120.1020 14.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 120.0670 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 120.0520 13.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2110 121.6580 7.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8720 122.9930 8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 123.9690 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 123.1560 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7150 121.7300 7.0120 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0640 121.2720 5.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 33.9120 119.7060 5.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 121.0870 4.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9960 122.2690 4.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 1 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 6 29 30 1 0 29 31 2 0 29 32 2 0 8 3 1 0 18 9 2 0 28 24 1 0 23 6 1 0 17 12 1 0 M CHG 1 2 1 M END > (1672) 52_2H42_II260802140919497983919a > (1672) C[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1S(C)(=O)=O > (1672) -13.6 > (1672) 457.54 > (1672) 0.42 > (1672) 133.1 > (1672) 0.517 > (1672) 1 > (1672) 14 > (1672) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497984145c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.8140 121.2680 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4450 121.0010 7.6440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4470 120.4250 8.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 120.3420 10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3600 120.0870 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 120.0080 11.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.1680 12.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.4060 12.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.4990 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.7370 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.6340 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.9020 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.2210 10.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 121.6920 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9820 122.9980 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 123.9090 10.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 123.4160 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.2940 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 122.0170 11.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.6100 13.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.2440 14.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.1870 15.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4720 120.1600 16.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.1050 13.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.9950 7.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9210 120.4930 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3800 121.6950 7.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8970 121.5780 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1300 120.0820 7.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0140 119.4280 7.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 9 4 1 0 19 10 2 0 30 26 1 0 24 7 1 0 18 13 1 0 M CHG 1 25 1 M END > (1673) 52_2H42_II260802140919497984145c > (1673) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH2+]C1CCCC1 > (1673) -13.6 > (1673) 407.5 > (1673) 1.75 > (1673) 111.1 > (1673) 0.597 > (1673) 1 > (1673) 15 > (1673) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985003a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4320 120.2940 9.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6630 120.7000 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6720 119.7960 9.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 120.5060 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 120.1770 10.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 121.1200 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.7260 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2600 120.6840 9.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7370 121.0170 8.0510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1290 122.4380 7.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5240 122.4880 7.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 122.0480 5.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0730 122.1310 5.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0790 122.6500 6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7450 123.0660 7.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4950 122.9960 7.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 119.9600 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 118.5600 7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 119.4760 5.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 120.3080 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1100 119.9950 10.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 120.0400 12.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 120.4010 11.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.5100 12.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 119.8720 14.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 119.6930 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 119.4590 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 119.7430 13.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 122.4810 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 122.7890 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 121.8130 10.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 121.9190 10.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 11 1 0 19 17 1 0 28 22 1 0 M END > (1674) 52_2H42_II260802140919497985003a > (1674) Nc1nc2cc(-c3c(C(Cc4ccccn4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1674) -13.6 > (1674) 426.48 > (1674) 3.44 > (1674) 107.4 > (1674) 0.506 > (1674) 0 > (1674) 12 > (1674) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497985029c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9960 123.9000 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9550 122.9790 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2290 123.3700 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 122.2510 10.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 121.9500 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 120.6860 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.4220 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0540 120.3270 9.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.5250 7.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 121.7240 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1070 123.0740 7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 123.9210 7.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 123.1250 6.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6170 123.6950 5.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7860 122.7420 5.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7100 123.9780 5.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6600 124.6120 6.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 121.8020 6.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 120.0290 9.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.8390 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.9450 12.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2320 11.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.2760 12.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.4390 14.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7750 119.8970 14.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.6790 15.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.7310 13.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 119.6180 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.9060 9.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.2110 10.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.7010 9.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 13 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 2 0 27 21 1 0 17 14 1 0 M END > (1675) 52_2H42_II260802140919497985029c > (1675) Nc1nc2cc(-c3c(Cc4cnn(C5CCC5)c4)ccc4c3OCC(=O)N4)ccn2n1 > (1675) -13.6 > (1675) 415.46 > (1675) 2.82 > (1675) 112.4 > (1675) 0.53 > (1675) 0 > (1675) 11 > (1675) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497987839a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.1710 121.4840 6.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 121.2890 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 122.3550 6.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 121.6420 7.5280 N 0 0 1 0 0 0 0 0 0 0 0 0 28.5600 121.4540 6.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9560 120.1740 7.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 119.8810 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0190 119.2980 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.2220 7.9370 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8150 120.1980 9.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 119.9900 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7890 119.9490 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0080 120.1060 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.3100 11.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.3610 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.6110 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 119.5140 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 119.7890 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 121.1070 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5790 121.5920 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 122.8970 10.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.8240 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 123.2970 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 122.1650 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 121.8730 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 120.5340 12.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.1490 14.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.1620 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.1800 15.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.0880 13.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2680 119.9520 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1676) 52_2H42_II260802140919497987839a > (1676) C=C1C[NH+]2CC(=C)CC2(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1676) -13.6 > (1676) 415.48 > (1676) 1.31 > (1676) 99.0 > (1676) 0.548 > (1676) 1 > (1676) 13 > (1676) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497987839b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 33.1990 122.6700 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 122.0550 6.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 122.7160 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 121.6060 7.7160 N 0 0 1 0 0 0 0 0 0 0 0 0 28.7910 121.2210 6.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 119.7620 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4220 119.1090 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 119.1440 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.3400 7.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1860 120.2430 9.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 120.0040 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0650 119.8970 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 120.0170 12.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8600 120.2480 11.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.3660 10.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8660 120.6400 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8780 119.5560 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5700 119.8540 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 121.1860 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 121.6850 10.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 122.9930 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.9310 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 123.3820 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0720 122.2400 10.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 121.9270 10.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.4360 12.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 119.9870 14.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.9680 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9270 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 119.9330 13.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 120.5710 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1677) 52_2H42_II260802140919497987839b > (1677) C=C1C[NH+]2CC(=C)CC2(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1677) -13.6 > (1677) 415.48 > (1677) 1.31 > (1677) 99.0 > (1677) 0.548 > (1677) 1 > (1677) 11 > (1677) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497987919a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 33.6180 121.9060 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 122.2380 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3730 122.5310 5.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 123.4990 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 121.0380 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 119.9940 7.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.3150 8.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1770 119.5190 8.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1830 120.3390 7.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.1920 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.8810 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 119.7530 11.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.9260 12.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.2380 12.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.3880 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.7360 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 119.7740 11.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 120.1440 11.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.4380 11.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 121.9910 10.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0680 123.2310 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 124.1870 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 123.5170 10.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.3890 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 122.0030 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.4680 13.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.0380 14.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 119.9030 15.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 119.8210 16.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.8090 13.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1678) 52_2H42_II260802140919497987919a > (1678) CC(C)(C)CCC(CO)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1678) -13.6 > (1678) 409.49 > (1678) 3.21 > (1678) 114.8 > (1678) 0.596 > (1678) 0 > (1678) 14 > (1678) A:HOH86;A:H613;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497988456a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0970 118.2330 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2290 119.6650 6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8290 120.2560 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0570 120.5230 5.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4880 120.5420 6.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 121.2130 7.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.7110 8.6050 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9850 120.4100 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 120.2040 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.9660 11.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.9510 12.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.1630 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.3880 11.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 120.5670 11.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.4210 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.6320 10.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 120.9340 10.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.3630 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 122.6800 10.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9220 123.5580 9.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 123.1410 10.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 122.0440 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 121.8210 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.1080 13.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.2290 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.7550 15.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 119.4960 16.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6150 119.6970 13.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 119.5350 8.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 1 M END > (1679) 52_2H42_II260802140919497988456a > (1679) CC1(C)C[NH2+]CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1679) -13.6 > (1679) 395.44 > (1679) 0.72 > (1679) 120.4 > (1679) 0.588 > (1679) 1 > (1679) 14 > (1679) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497988839a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1640 123.9960 10.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.0420 10.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 123.4100 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 122.2580 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 121.9200 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 120.6230 10.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.3230 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 120.1480 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.2960 8.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 120.1990 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5120 121.2000 6.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6040 122.3650 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 123.2910 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 123.5180 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3230 122.7510 6.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7770 121.6580 5.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.8940 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 119.7770 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 119.9420 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7310 120.2200 12.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.3540 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.5620 14.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.0410 14.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 119.8930 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.8070 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.5620 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 119.8820 10.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 121.2180 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 121.7430 10.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M END > (1680) 52_2H42_II260802140919497988839a > (1680) Nc1nc2cc(-c3c(OCC4CCC=CO4)ccc4c3OCC(=O)N4)ccn2n1 > (1680) -13.6 > (1680) 393.4 > (1680) 2.38 > (1680) 113.0 > (1680) 0.7 > (1680) 0 > (1680) 12 > (1680) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992319a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.1750 119.6770 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9270 119.3990 7.4970 N 0 0 2 0 0 0 0 0 0 0 0 0 29.7610 118.9880 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5550 119.9130 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3840 119.4060 7.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 120.2370 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 121.5200 6.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 122.6390 6.4430 Br 0 0 0 0 0 0 0 0 0 0 0 0 27.6010 121.9250 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 121.1380 6.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.5230 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1170 120.3300 9.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 120.1050 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 119.9120 11.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.9430 12.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.1640 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.3570 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 120.5720 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8690 119.4610 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 119.7210 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 121.0410 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8870 121.5140 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0750 122.8270 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1360 123.7430 9.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 123.2480 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.1200 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 121.8480 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.1740 13.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.1430 14.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 119.7730 14.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 119.5630 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 119.7290 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 10 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 2 1 M END > (1681) 52_2H42_II260802140919497992319a > (1681) C[NH+](Cc1ncc(Br)cn1)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1681) -13.6 > (1681) 496.35 > (1681) 1.08 > (1681) 124.8 > (1681) 0.378 > (1681) 1 > (1681) 14 > (1681) A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994131a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 30.9430 122.8820 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 121.4400 7.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2320 120.4870 6.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7990 120.4170 5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0980 119.7540 6.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 119.3990 7.7950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2970 119.1270 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.7350 8.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9770 120.5060 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.2600 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 120.0430 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.0480 12.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 120.2700 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.4970 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.7270 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.6190 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 119.8820 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.2000 10.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 121.6690 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 122.9770 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9230 123.8900 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 123.4030 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 122.2790 10.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2250 122.0030 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7680 120.3310 13.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2490 119.7850 14.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 119.7640 14.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 119.6190 16.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.8490 13.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 2 0 6 5 1 6 6 7 1 0 6 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 2 1 0 14 9 1 0 24 15 2 0 7 3 1 0 29 12 1 0 23 18 1 0 M END > (1682) 52_2H42_II260802140919497994131a > (1682) CC1C2C=CC(C2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1682) -13.6 > (1682) 387.44 > (1682) 3.24 > (1682) 94.5 > (1682) 0.659 > (1682) 0 > (1682) 15 > (1682) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994795a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 35.0060 123.2240 4.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5820 122.6590 5.8680 N 0 0 1 0 0 0 0 0 0 0 0 0 33.5780 123.5050 6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 122.9040 6.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2690 122.7630 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5190 121.3610 7.9320 N 0 0 1 0 0 0 0 0 0 0 0 0 30.4760 120.7590 8.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.3900 10.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 120.1150 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7470 119.8790 11.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.9430 12.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.2190 12.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.4300 11.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 120.5950 11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 119.4430 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 119.6370 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8690 120.9310 10.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 121.3650 10.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 122.6820 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9410 123.5640 9.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 123.1410 10.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 122.0400 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9830 121.8260 11.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6860 120.2420 13.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.3620 15.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 119.8160 15.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1600 119.5530 16.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6950 14.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7310 120.5410 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 121.4810 5.7480 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0040 121.2750 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 30 29 1 1 30 31 1 0 31 2 1 0 30 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 2 2 1 6 1 M END > (1683) 52_2H42_II260802140919497994795a > (1683) C[NH+]1CC2C[NH+](Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CC2C1 > (1683) -13.6 > (1683) 421.51 > (1683) -1.53 > (1683) 103.4 > (1683) 0.411 > (1683) 2 > (1683) 14 > (1683) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497997555a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0150 123.8300 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9640 122.9060 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2530 123.3150 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 122.1800 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 121.8950 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.6170 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.3850 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.2940 9.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6260 120.4060 8.2370 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2460 120.8840 7.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3610 120.7680 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3130 119.4690 5.9370 F 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.4250 5.6750 F 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 121.3490 5.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5910 121.1130 7.2630 N 0 0 1 0 0 0 0 0 0 0 0 0 32.0540 122.4460 7.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7890 123.6150 6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2100 123.4190 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5640 122.7440 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 120.0370 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9400 119.8850 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 119.9880 12.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.2370 12.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.3020 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.3960 14.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.9500 14.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.7700 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.8140 13.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 119.5130 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 119.7860 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.1090 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.5940 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 16 1 1 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 9 1 0 19 16 1 0 28 22 1 0 M CHG 1 15 1 M END > (1684) 52_2H42_II260802140919497997555a > (1684) Nc1nc2cc(-c3c(C4CC(F)(F)C[NH+]4C4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1684) -13.6 > (1684) 441.46 > (1684) 1.83 > (1684) 99.0 > (1684) 0.576 > (1684) 1 > (1684) 14 > (1684) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497998028a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.8590 123.7200 10.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 122.8370 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 123.2950 10.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.1930 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 121.9590 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.6990 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.5170 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 120.5980 9.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.8740 8.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5430 121.6630 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 121.0680 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4060 121.7490 6.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3210 123.0960 6.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3040 123.8850 5.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6270 124.3170 5.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5980 123.2490 4.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 123.7680 6.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5430 123.0400 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.4220 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 120.1540 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.0710 12.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.2530 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.1310 13.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.1900 14.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.7630 14.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 119.4780 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5950 119.7810 13.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8040 119.5660 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 119.7900 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 121.0920 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 121.5220 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 14 1 0 M END > (1685) 52_2H42_II260802140919497998028a > (1685) Nc1nc2cc(-c3c(Cc4cnc(C5CC5)nc4)ccc4c3OCC(=O)N4)ccn2n1 > (1685) -13.6 > (1685) 413.44 > (1685) 2.57 > (1685) 120.3 > (1685) 0.527 > (1685) 0 > (1685) 13 > (1685) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497998257a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.7760 121.3280 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 122.0380 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 121.1690 6.2340 N 0 0 1 0 0 0 0 0 0 0 0 0 29.4250 122.0300 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0510 121.9690 7.7890 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2860 122.8650 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 120.5180 8.1290 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9030 120.3300 9.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 120.0630 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8420 119.8730 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.9480 12.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.2060 11.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.3920 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.6010 10.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 119.4800 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 119.7290 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 121.0460 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 121.5150 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 122.8290 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9350 123.7390 9.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1310 123.2480 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 122.1260 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 121.8600 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.2420 13.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.3030 14.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.8400 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6170 15.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.7350 13.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4690 119.4170 7.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1450 118.6510 6.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 119.9920 7.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 31 1 0 31 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 2 3 1 7 1 M END > (1686) 52_2H42_II260802140919497998257a > (1686) CC[NH+]1CC(C)[NH+](c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)C1 > (1686) -13.6 > (1686) 423.52 > (1686) -0.48 > (1686) 103.4 > (1686) 0.456 > (1686) 2 > (1686) 14 > (1686) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999045c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9460 120.4940 7.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 120.7890 8.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 119.9450 8.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 120.5170 9.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3570 120.1700 9.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1140 120.9970 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5270 120.6160 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4350 120.4320 9.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 120.6310 7.9770 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8120 119.3330 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 119.8140 5.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 120.8630 5.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 121.3850 7.1280 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9460 122.8840 7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3090 123.5400 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8700 124.1430 6.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2740 123.7420 6.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5790 122.6440 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 120.0570 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1840 119.8840 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 120.0740 12.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.4350 11.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.6800 12.8300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.1940 14.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.0220 14.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3090 119.9200 15.6180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7390 119.9220 13.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 122.2190 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2520 122.5310 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 121.6930 9.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2270 121.8500 9.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 18 15 1 0 27 21 1 0 M CHG 1 13 1 M END > (1687) 52_2H42_II260802140919497999045c > (1687) Nc1nc2cc(-c3c(C4CCC[NH+]4CC4CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1687) -13.6 > (1687) 419.51 > (1687) 1.83 > (1687) 99.0 > (1687) 0.599 > (1687) 1 > (1687) 11 > (1687) A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999702b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8830 123.7060 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 122.8270 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 123.2960 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8530 122.1930 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 121.9620 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7300 120.6990 10.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 120.5140 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0870 120.5930 9.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.8670 8.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2500 122.2070 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2200 122.0910 6.3450 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5740 122.4290 5.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 123.6330 6.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 120.6500 6.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 119.8680 7.3230 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3140 118.6890 7.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4610 120.3650 10.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 120.0900 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.0400 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.2490 12.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8020 120.1440 13.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.2240 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7800 119.7630 14.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 119.4830 15.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5760 119.7490 13.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.5570 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4990 119.7770 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 121.0820 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 121.5090 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 1 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 1 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 15 9 1 0 25 19 1 0 M END > (1688) 52_2H42_II260802140919497999702b > (1688) Nc1nc2cc(-c3c(C4CC(CO)CC4O)ccc4c3OCC(=O)N4)ccn2n1 > (1688) -13.6 > (1688) 395.42 > (1688) 1.16 > (1688) 135.0 > (1688) 0.522 > (1688) 0 > (1688) 13 > (1688) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131501973a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.5190 122.0040 16.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6820 120.4890 16.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 119.9390 15.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5110 120.5450 13.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.3690 12.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 120.5040 11.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.4130 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9100 120.5640 9.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2380 120.8160 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 120.9310 7.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1390 120.7710 7.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5260 120.5460 9.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 120.4030 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1760 120.0980 9.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 120.9810 8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7740 120.7840 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.1670 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 120.0280 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4850 119.7860 10.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9100 118.3070 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1110 118.0920 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8530 119.1100 9.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4380 119.1830 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0960 120.2520 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1970 121.2330 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7590 122.6790 6.3270 Br 0 0 0 0 0 0 0 0 0 0 0 0 33.6220 121.1640 8.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 120.0840 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4780 120.1410 12.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 120.0790 13.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 120.0990 14.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 120.1590 15.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1689) 52_2H42_II260802142803131501973a > (1689) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCc4ccc(Br)cc43)c2NC1=O > (1689) -13.6 > (1689) 494.41 > (1689) 3.58 > (1689) 72.8 > (1689) 0.585 > (1689) 1 > (1689) 15 > (1689) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131510295a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2850 122.1630 15.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6970 120.7090 15.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.0850 14.3650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6880 120.7390 13.2410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.5510 12.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6330 120.8300 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.7030 9.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4960 121.0060 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9420 121.6210 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9770 121.6950 6.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9280 121.1240 6.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 120.6860 8.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1370 119.9810 8.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7750 120.2190 8.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 120.0590 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6530 121.0690 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5750 120.3160 9.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 120.0570 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8180 119.6660 10.5810 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0540 118.1720 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2170 120.1580 9.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7210 119.3830 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9840 120.1100 7.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6220 121.3560 7.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7340 122.4550 6.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3600 122.9710 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6120 123.5810 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1660 121.4380 8.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 120.1830 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.0120 13.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 120.0780 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 120.0350 15.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 21 2 0 16 11 1 0 M CHG 1 14 1 M END > (1690) 52_2H42_II260802142803131510295a > (1690) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)c3cnn(C(C)C)c3)c2NC1=O > (1690) -13.6 > (1690) 435.55 > (1690) 2.67 > (1690) 90.6 > (1690) 0.645 > (1690) 1 > (1690) 12 > (1690) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021428031315107716a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.9230 122.1070 15.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.5860 15.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 119.9700 14.6360 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9330 120.6950 13.5120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 120.4230 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.7240 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.5500 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.8470 8.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 121.3650 7.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2580 121.5300 6.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 121.1140 7.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3950 120.7200 8.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2920 120.2750 9.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 120.7160 8.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 120.4470 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 121.2190 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 120.0580 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.7310 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 119.1600 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3590 117.7810 11.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5260 117.0850 11.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7860 115.8480 11.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8780 115.3230 12.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7410 116.0580 12.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4620 117.2540 12.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7740 119.4800 9.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2280 120.1170 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.9440 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.7390 13.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 119.8340 14.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.7300 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 26 1 0 26 27 1 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 25 20 1 0 M CHG 1 14 1 M END > (1691) 52_2H42_II2608021428031315107716a > (1691) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3(c4ccccn4)CC3)c2NC1=O > (1691) -13.6 > (1691) 416.51 > (1691) 2.21 > (1691) 85.7 > (1691) 0.683 > (1691) 1 > (1691) 13 > (1691) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315110013a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.9640 122.4190 16.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.9130 16.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.1070 15.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6630 120.5450 14.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.3300 12.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4460 120.4770 11.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.2940 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1340 120.4270 9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7430 120.2280 9.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 120.4860 7.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 120.8760 7.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5570 120.8590 8.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 121.3080 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 121.3350 6.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6270 121.9830 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 121.2100 5.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3410 119.9940 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 119.8730 11.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5120 119.5880 11.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 118.6120 10.5370 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1960 119.2350 9.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4110 117.3270 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4070 116.5040 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7230 115.3190 11.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0420 114.9810 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0740 115.8530 12.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7540 117.0180 12.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6150 120.0340 12.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9400 13.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 120.0720 15.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7120 120.0710 16.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1692) 52_2H42_II2608021428031315110013a > (1692) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(OC(C)c3ccccn3)c2NC1=O > (1692) -13.6 > (1692) 420.49 > (1692) 2.27 > (1692) 94.9 > (1692) 0.66 > (1692) 1 > (1692) 18 > (1692) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315121838a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4240 122.3360 15.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.9870 15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.2290 14.5300 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0340 120.8920 13.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.5480 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 120.8410 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.5840 9.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.8800 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 121.6010 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2900 121.6830 6.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.0120 7.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5330 120.5290 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5070 119.8000 9.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 120.0560 8.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 119.9260 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 120.9530 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 120.0470 9.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 119.7210 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9560 119.1200 10.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8720 117.7010 10.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5650 119.4140 9.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0650 119.6370 8.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6380 119.9080 7.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0190 119.8060 6.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5760 120.0720 5.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7570 120.4410 4.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3780 120.5440 4.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8290 120.2780 6.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4990 120.3840 6.2390 F 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.0050 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.8180 13.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 120.0390 14.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.9830 15.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (1693) 52_2H42_II2608021428031315121838a > (1693) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(O)C#Cc3ccccc3F)c2NC1=O > (1693) -13.6 > (1693) 447.49 > (1693) 1.96 > (1693) 93.0 > (1693) 0.535 > (1693) 1 > (1693) 12 > (1693) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131512762a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4030 121.9640 16.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 120.4500 16.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2150 119.9040 15.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4740 120.4020 13.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.2800 12.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3050 120.3890 11.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.3160 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1160 120.5530 9.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4680 121.0770 7.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 121.2390 7.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3760 120.8480 7.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 120.3330 9.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 119.7740 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3580 120.0140 9.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 121.1760 8.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 121.0500 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 120.0970 10.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1180 120.0960 11.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6340 120.0550 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2380 118.7140 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9310 117.7010 11.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6680 116.6060 11.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7860 115.2660 12.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 114.1750 11.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9500 115.3820 13.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3640 116.8940 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0940 118.2530 9.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6490 119.0160 8.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5160 120.1550 12.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2940 120.1390 13.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 120.1220 15.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1870 16.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 2 0 26 27 1 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 2 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (1694) 52_2H42_II260802142803131512762a > (1694) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Cc3oc(C(=O)[O-])cc3C)c2NC1=O > (1694) -13.6 > (1694) 436.47 > (1694) 0.59 > (1694) 126.0 > (1694) 0.603 > (1694) 0 > (1694) 19 > (1694) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315129394b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6250 122.4120 16.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5860 120.8940 16.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.1770 15.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7470 120.7880 13.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.4470 12.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8030 120.6170 11.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.3730 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.6040 9.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 120.2610 8.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 120.6110 7.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4930 121.1550 6.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4440 121.1820 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 121.7000 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8370 122.5340 6.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 121.8960 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6410 121.7030 5.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 119.9290 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.7450 11.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7750 119.3780 11.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1590 118.4620 10.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3740 119.0600 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4670 117.0850 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1490 116.7710 12.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4460 115.5080 13.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1430 115.2290 14.2920 F 0 0 0 0 0 0 0 0 0 0 0 0 35.0570 114.5390 12.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3780 114.8370 10.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0810 116.0990 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4260 116.3710 9.1290 F 0 0 0 0 0 0 0 0 0 0 0 0 31.7820 120.0330 12.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.9630 14.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 120.1610 15.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 120.2280 16.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1695) 52_2H42_II2608021428031315129394b > (1695) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(OC(C)c3cc(F)ccc3F)c2NC1=O > (1695) -13.6 > (1695) 455.49 > (1695) 3.15 > (1695) 82.0 > (1695) 0.619 > (1695) 1 > (1695) 18 > (1695) A:Y612;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131514723a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.6140 122.4940 15.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 121.0870 15.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.2780 14.6910 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9570 120.9390 13.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.5080 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7700 120.7810 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.4400 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5470 120.7550 8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 121.4200 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 121.5460 6.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9150 120.9650 7.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 120.4940 8.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1740 119.8620 9.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 120.2040 8.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6550 120.0460 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6020 120.9850 6.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5310 119.8120 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.5480 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5960 118.8970 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6750 119.2740 10.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7040 118.3220 10.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2370 117.3840 11.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7980 116.2110 11.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0720 115.4890 12.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7130 115.9850 12.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 117.0520 12.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9530 117.7370 11.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7660 119.9040 12.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.7290 13.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.0170 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 119.9750 15.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1696) 52_2H42_II260802142803131514723a > (1696) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3ccc4cccnn34)c2NC1=O > (1696) -13.6 > (1696) 415.48 > (1696) 2.05 > (1696) 90.1 > (1696) 0.536 > (1696) 1 > (1696) 14 > (1696) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131527401c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.6180 122.2550 15.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.7600 15.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4900 120.1340 14.4430 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8890 120.7750 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.4870 12.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.7010 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.4970 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6730 120.9520 8.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 121.5120 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1800 121.7230 6.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 121.2880 7.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 120.7860 8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 120.2210 9.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 119.9280 8.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6680 121.0300 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 121.2680 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6330 120.0140 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 119.9240 10.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9320 119.6970 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3850 120.4710 9.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 121.0990 8.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1280 121.7770 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6790 123.0190 7.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9990 123.6770 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8290 123.1730 4.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2850 121.9030 4.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9180 121.1770 5.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3120 119.8100 5.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 120.1330 12.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 120.0750 13.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0260 120.2090 14.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 120.2930 15.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1697) 52_2H42_II260802142803131527401c > (1697) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ncccc3C)c2NC1=O > (1697) -13.6 > (1697) 428.52 > (1697) 2.03 > (1697) 85.7 > (1697) 0.625 > (1697) 1 > (1697) 12 > (1697) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131538889b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.0590 122.5710 15.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.0770 16.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.2560 14.8990 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7510 120.8330 13.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4820 12.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.7320 11.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.4450 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5800 120.7110 8.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0780 121.1770 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1190 121.2650 6.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 120.8490 7.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 120.5010 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 119.9700 9.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7990 120.2880 8.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7370 120.0010 7.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 120.8550 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5870 119.9250 10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.6810 11.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7280 119.1520 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4640 119.7960 10.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0390 120.3480 9.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6900 121.0290 8.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8950 120.5950 7.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3990 121.3500 6.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7720 122.4330 6.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5980 122.7560 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9580 123.8770 6.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 122.1050 7.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 119.9780 12.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 119.8400 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0910 14.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.0800 15.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1698) 52_2H42_II260802142803131538889b > (1698) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ccnc(N)n3)c2NC1=O > (1698) -13.6 > (1698) 430.49 > (1698) 0.7 > (1698) 124.6 > (1698) 0.526 > (1698) 1 > (1698) 12 > (1698) A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131568260b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4020 122.3790 15.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 120.8920 15.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.1940 14.4010 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7160 120.8460 13.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.4860 12.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6060 120.6980 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.4140 9.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5210 120.7720 8.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 121.0400 7.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0600 121.2820 6.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 121.1370 6.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 120.8300 8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0130 120.5770 9.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 121.0910 8.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5370 120.7450 7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 121.3550 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 119.8790 9.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.7790 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 119.4510 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2700 119.9830 9.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2930 119.3090 8.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6780 119.6970 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0230 120.7740 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1360 121.3830 5.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2350 122.4230 5.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6150 122.5010 6.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 123.5360 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0400 121.4710 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6570 121.1060 8.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6760 120.0490 12.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.9690 13.2270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7890 120.1660 14.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4690 120.2260 15.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1699) 52_2H42_II260802142803131568260b > (1699) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Cc3ccc4ccn(C)c4c3)c2NC1=O > (1699) -13.6 > (1699) 442.54 > (1699) 2.82 > (1699) 77.7 > (1699) 0.51 > (1699) 1 > (1699) 14 > (1699) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802142803131572062b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0400 122.4130 15.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 121.2400 15.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.3750 14.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7880 121.0180 13.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.5810 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6130 120.8640 11.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.5050 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 120.7970 8.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7930 121.1430 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 121.3100 6.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6930 121.0750 7.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 120.7360 8.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 120.4050 9.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 120.0680 8.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2950 121.0560 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 121.0740 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3590 119.8660 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 119.5960 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4080 118.9770 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8130 117.8650 11.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1000 117.6220 11.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9720 116.5760 11.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3290 115.2260 11.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5460 114.6230 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 114.6850 12.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5450 118.4780 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5190 119.3170 10.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6520 120.4340 9.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 119.9470 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.7000 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.9790 14.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.8350 15.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 21 26 1 0 26 27 2 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1700) 52_2H42_II260802142803131572062b > (1700) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cn(CC(N)=O)nc3C)c2NC1=O > (1700) -13.6 > (1700) 436.5 > (1700) 0.39 > (1700) 133.7 > (1700) 0.532 > (1700) 1 > (1700) 13 > (1700) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131584852a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5540 121.8720 15.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8160 120.3720 15.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 119.8950 14.4880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8750 120.5970 13.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.4910 12.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.7470 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.7190 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.9850 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 121.3210 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3440 121.4300 6.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2310 121.1230 7.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4260 120.9290 8.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2190 120.6950 9.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.8360 8.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 119.8480 7.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 120.9940 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 120.4630 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 120.1580 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0860 119.7710 10.7340 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8350 118.4730 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1940 118.9540 9.4140 C 0 0 2 0 0 0 0 0 0 0 0 0 34.7420 119.6660 8.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8620 120.0710 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1610 121.1710 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3250 121.9560 6.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3680 123.1240 5.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3460 121.4240 7.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4430 122.0320 7.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0170 120.2490 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 120.2070 12.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 120.0280 13.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 119.9950 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.9550 15.6520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 1 19 20 1 0 20 21 1 0 21 22 1 6 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 21 19 1 0 29 22 1 0 16 11 1 0 M CHG 3 14 1 26 -1 28 -1 M END > (1701) 52_2H42_II260802142803131584852a > (1701) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CC3c3ccc([O-])c([O-])c3)c2NC1=O > (1701) -13.6 > (1701) 445.5 > (1701) 1.15 > (1701) 118.9 > (1701) 0.625 > (1701) -1 > (1701) 12 > (1701) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131584950a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.8450 121.9670 16.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 121.4030 16.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.5140 15.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7730 121.0740 14.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.6920 12.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3680 120.9710 11.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 120.6490 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8640 120.9370 9.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1640 121.0620 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0730 121.2980 7.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0830 121.3040 8.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4900 121.0960 9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 121.0210 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2020 121.6130 10.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 121.1530 8.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7260 121.5780 7.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9950 120.0670 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8850 119.7940 11.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1880 119.1880 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1180 119.8280 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3250 119.3180 9.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6350 118.1100 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 117.3530 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1760 116.0030 11.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3140 115.3320 12.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3880 114.7630 11.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5580 117.9350 11.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4820 120.1180 12.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.9280 13.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9830 120.2010 15.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7910 120.1060 16.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 23 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 26 24 1 0 M CHG 1 14 1 M END > (1702) 52_2H42_II260802142803131584950a > (1702) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-c3cncc(C4CC4)c3)c2NC1=O > (1702) -13.6 > (1702) 416.51 > (1702) 2.68 > (1702) 85.7 > (1702) 0.685 > (1702) 1 > (1702) 16 > (1702) A:HOH86;A:Y612;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131586146a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.6740 122.1650 15.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.6470 15.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.0580 14.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8520 120.6600 13.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.4720 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8020 120.6040 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.4710 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6590 120.5270 8.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.3890 7.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0360 120.5540 6.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0020 120.8270 7.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3080 120.8210 8.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2990 121.1510 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 121.0690 9.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 121.7250 7.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 121.0440 6.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8150 120.2530 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 120.0960 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0700 119.7810 11.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3860 118.5190 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 118.6790 9.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 117.3150 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6990 117.0130 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8760 115.8470 12.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8820 114.9610 12.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1080 113.8840 13.3900 F 0 0 0 0 0 0 0 0 0 0 0 0 35.6800 115.2170 11.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7020 114.4010 11.2300 F 0 0 0 0 0 0 0 0 0 0 0 0 35.4840 116.3630 10.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.2190 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.1460 13.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9930 120.2070 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 120.2780 15.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1703) 52_2H42_II260802142803131586146a > (1703) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CN(C)c3ccc(F)c(F)c3)c2NC1=O > (1703) -13.6 > (1703) 454.5 > (1703) 2.65 > (1703) 76.0 > (1703) 0.622 > (1703) 1 > (1703) 15 > (1703) A:Y612;A:N662;A:L725;A:L765;A:I768;A:Q775;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131592198b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1550 122.3040 15.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.9620 16.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.1800 15.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6810 120.7780 13.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3420 120.5210 12.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6190 120.7870 11.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.5710 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4420 120.7840 9.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 121.0740 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 121.1590 6.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7790 120.9360 7.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 120.6750 9.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 120.3650 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7430 119.9560 9.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3810 120.8740 8.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 120.8620 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5260 120.1280 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 119.8780 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6880 119.3480 11.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2600 119.7650 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6890 120.1490 8.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1710 120.6640 7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5290 120.6980 7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9510 121.2480 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0010 121.7410 5.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3890 122.3280 4.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6830 121.7250 5.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2960 121.1780 6.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6650 120.0640 12.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.8280 13.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.9620 15.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8230 16.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 3 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1704) 52_2H42_II260802142803131592198b > (1704) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC#Cc3ccc(N)nc3)c2NC1=O > (1704) -13.6 > (1704) 429.5 > (1704) 1.31 > (1704) 111.7 > (1704) 0.544 > (1704) 1 > (1704) 15 > (1704) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823304574a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2230 122.0770 15.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 121.6560 15.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.1930 14.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8610 120.1560 13.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.2220 12.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.5050 11.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.5640 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.8270 8.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 121.6620 7.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5460 121.7720 6.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5610 121.0160 7.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.3510 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9330 119.4150 8.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 119.9100 8.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 120.1170 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2240 121.1290 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 120.3190 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1220 120.3760 8.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9180 121.5070 8.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6690 121.6220 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6540 120.6020 6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4290 120.7650 5.1150 C 0 0 1 0 0 0 0 0 0 0 0 0 36.2220 119.6170 4.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4640 120.9140 3.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8500 121.6140 2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 120.1210 2.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8940 119.4530 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1560 119.3360 7.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 120.0150 11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 119.9700 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.6270 13.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.5920 14.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.1690 15.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 6 22 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 24 1 0 M CHG 1 14 1 M END > (1705) 52_2H42_II260802143321823304574a > (1705) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C(O)C4CC4)cc3)cc2NC1=O > (1705) -13.6 > (1705) 445.54 > (1705) 2.85 > (1705) 93.0 > (1705) 0.563 > (1705) 1 > (1705) 14 > (1705) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233100703a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.3890 122.5180 15.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 121.1600 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.2780 14.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6760 120.6710 13.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 120.3580 12.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 120.4500 11.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.1790 9.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2200 120.2860 8.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4850 120.0250 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 120.2710 6.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5030 120.7260 7.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9210 120.7590 8.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0520 121.2580 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6180 121.2570 9.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4190 121.8520 8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 121.0470 7.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4410 119.8230 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 119.5580 8.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 120.1460 8.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 121.4760 7.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 122.0590 7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 123.2920 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4380 123.9630 6.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6710 123.4010 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 122.1600 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1030 121.5960 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.7580 11.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6460 120.0200 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.9840 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 120.2090 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.2590 15.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1706) 52_2H42_II2608021433218233100703a > (1706) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccccc3C)cc2NC1=O > (1706) -13.6 > (1706) 417.53 > (1706) 2.83 > (1706) 72.8 > (1706) 0.671 > (1706) 1 > (1706) 12 > (1706) A:HOH86;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233101219a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8860 122.4080 16.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7650 120.8910 16.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.2020 14.8140 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6990 120.8630 13.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.5480 12.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5260 120.7500 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0770 120.5190 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2470 120.8010 8.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5880 121.1300 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5070 121.2950 6.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4900 121.0100 7.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8670 120.7200 8.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 120.3660 9.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4960 120.7580 9.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1840 120.3800 8.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 121.0910 7.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4110 120.0710 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.7610 8.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0660 120.8030 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 122.1300 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5710 123.1010 7.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9010 122.7300 7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9580 123.4930 6.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9770 122.6670 6.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6210 121.4020 7.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5040 120.2650 7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2860 121.4080 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3960 120.4180 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.8860 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6080 120.1220 12.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.9870 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 120.1610 14.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 120.1940 15.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1707) 52_2H42_II2608021433218233101219a > (1707) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4ncn(C)c4c3)cc2NC1=O > (1707) -13.6 > (1707) 443.53 > (1707) 2.21 > (1707) 90.6 > (1707) 0.506 > (1707) 1 > (1707) 15 > (1707) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233103761a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.2840 122.4220 15.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 121.0660 15.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.2380 14.6960 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8940 120.8960 13.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.4830 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.7520 11.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 120.4150 9.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.7280 8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 121.6340 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2310 121.7180 6.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 120.8460 7.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.2060 8.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 119.2680 8.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 119.9340 8.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 120.6610 7.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 120.7130 6.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 119.8110 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.4000 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8200 120.2190 8.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0690 119.6520 8.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1570 120.4420 8.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0510 121.7040 7.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8120 122.1750 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5920 123.8400 7.0930 S 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 123.6840 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6660 121.4890 7.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.5470 11.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.8840 12.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.6630 13.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.9340 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8440 15.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1708) 52_2H42_II2608021433218233103761a > (1708) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccnc(SC)n3)cc2NC1=O > (1708) -13.6 > (1708) 437.55 > (1708) 1.84 > (1708) 98.5 > (1708) 0.467 > (1708) 1 > (1708) 13 > (1708) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233108027a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2820 122.2280 15.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6150 120.7630 16.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.0730 14.8280 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7350 120.7270 13.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.5530 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.8640 11.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.7400 10.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 121.0620 8.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 121.9060 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4060 121.9450 6.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 121.1580 7.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.5790 8.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6270 9.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 119.7950 8.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 119.8620 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1860 121.0520 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9910 120.3650 10.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 120.2930 8.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9120 119.4030 7.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9940 119.7760 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5430 119.2490 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 119.8590 5.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2670 119.3140 4.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4560 118.1980 3.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 36.2290 120.9990 5.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6910 121.5430 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5800 120.9060 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 121.2050 8.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5780 120.0660 11.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 120.1530 12.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.8980 13.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7540 119.9590 14.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.8400 16.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 20 1 0 M CHG 2 14 1 24 1 M END > (1709) 52_2H42_II2608021433218233108027a > (1709) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cc4cc(C[NH3+])ccc4[nH]3)cc2NC1=O > (1709) -13.6 > (1709) 444.54 > (1709) 1.63 > (1709) 116.2 > (1709) 0.383 > (1709) 2 > (1709) 13 > (1709) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233108564a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.1240 122.1390 15.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 121.5980 15.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.1280 15.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7730 120.0750 13.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.1500 12.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9640 120.4600 11.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.5160 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.8780 9.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 121.7180 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4670 121.8280 7.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4700 121.0580 7.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7000 120.4890 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6840 119.6320 9.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 119.8830 8.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 119.8670 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2350 120.9800 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1010 120.2500 10.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 120.2700 9.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 119.2990 8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4990 119.3820 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4110 120.4240 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1300 120.4980 5.2740 C 0 0 2 0 0 0 0 0 0 0 0 0 36.2500 121.5480 5.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1230 120.9370 4.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6410 119.1120 4.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0610 118.6250 3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6150 121.3560 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9000 121.2770 8.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 119.9320 11.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 119.8870 12.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 119.5310 13.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.5040 15.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.0630 16.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 1 22 24 1 0 22 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (1710) 52_2H42_II2608021433218233108564a > (1710) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C(C)(O)CC)cc3)cc2NC1=O > (1710) -13.6 > (1710) 447.56 > (1710) 3.02 > (1710) 93.0 > (1710) 0.561 > (1710) 1 > (1710) 14 > (1710) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A779;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233108767a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.1220 118.4990 9.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2810 119.4650 8.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1520 120.7960 8.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4870 121.1700 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3650 122.3990 6.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 123.3570 6.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4950 122.3360 7.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 119.8420 8.7850 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0940 120.0950 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 119.8430 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 120.0390 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.5020 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.7840 11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.5860 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.9230 8.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5620 121.7230 7.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6730 121.7710 6.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6470 121.0400 7.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8980 120.4310 8.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 119.5090 8.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5680 119.7870 8.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 119.8890 6.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3770 121.0200 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.7720 13.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 120.0500 14.6850 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4750 120.7060 15.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4640 122.2270 15.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 119.9480 14.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.8900 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8200 13.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 14 9 1 0 19 15 2 0 30 11 1 0 23 18 1 0 M CHG 2 7 -1 21 1 M END > (1711) 52_2H42_II2608021433218233108767a > (1711) C=C1C(CC(=O)[O-])C1c1cc2c(cc1-c1cnn3c1C[NH2+]CC3)O[C@H](CC)C(=O)N2 > (1711) -13.6 > (1711) 408.46 > (1711) 0.15 > (1711) 112.9 > (1711) 0.684 > (1711) 0 > (1711) 13 > (1711) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233109180a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.9390 122.3480 15.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7120 120.8420 15.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1330 14.7030 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8560 120.8900 13.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.5510 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8850 120.8710 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.6240 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.9870 8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 121.6290 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3150 121.7730 6.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2380 121.2570 7.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4740 120.7550 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3890 120.1660 9.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 119.8110 8.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 120.9090 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9810 121.1930 6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 120.0370 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 119.6900 8.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5400 120.7120 8.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2300 120.7450 7.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6100 119.5790 6.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3410 119.6240 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7340 118.3560 4.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7500 120.8600 4.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4260 122.0280 5.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6880 121.9840 6.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3970 123.2830 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 119.7200 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7850 119.9800 12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.7190 13.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8030 119.9140 14.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.8300 15.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1712) 52_2H42_II2608021433218233109180a > (1712) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CNc3cc(C)ccc3C)cc2NC1=O > (1712) -13.6 > (1712) 432.55 > (1712) 2.97 > (1712) 84.8 > (1712) 0.579 > (1712) 1 > (1712) 12 > (1712) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233109771c RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7320 120.0910 17.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0740 120.9650 15.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.1580 14.7230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1170 120.8280 13.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 120.5520 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.9500 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9920 120.7370 10.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 121.1900 8.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8120 122.0650 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 122.1120 6.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9870 121.2800 7.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1230 120.7450 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 119.7960 8.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 118.9980 7.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 119.8780 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0620 120.8080 6.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 120.1150 10.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 119.8420 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4980 120.4900 8.7410 C 0 0 1 0 0 0 0 0 0 0 0 0 35.5910 119.6200 8.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7190 120.5520 7.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7400 120.0920 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0470 121.7520 7.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5600 122.8510 6.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7270 123.9500 6.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3990 123.9440 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8900 122.8460 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7240 121.7630 7.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8160 119.7530 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 119.9640 12.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 119.6180 13.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0400 119.7830 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.5540 15.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1713) 52_2H42_II2608021433218233109771c > (1713) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CN(C)c4ccccc43)cc2NC1=O > (1713) -13.6 > (1713) 444.56 > (1713) 2.51 > (1713) 76.0 > (1713) 0.648 > (1713) 1 > (1713) 15 > (1713) A:Y612;A:N661;A:N662;A:I665;A:L725;A:A767;A:Q775;A:I778;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233113673a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.5290 122.0600 15.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5840 120.5380 15.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 119.9670 14.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8100 120.7320 13.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.5630 12.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 120.9050 11.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.8370 9.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 121.2270 8.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 122.1600 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4600 122.2310 6.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5390 121.3260 7.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7800 120.7020 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.6800 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5270 119.7310 8.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 119.8470 6.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3700 121.1360 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0130 120.3830 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8310 120.2440 8.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.3680 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2490 119.2280 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4390 119.9580 6.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2540 119.7430 5.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8140 120.8740 7.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0690 121.7210 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8800 123.0830 6.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6900 123.4030 6.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8970 123.9190 6.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0030 121.0030 8.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6080 120.0560 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.1490 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 119.8790 13.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.9110 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.8170 15.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 2 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 2 14 1 27 1 M END > (1714) 52_2H42_II2608021433218233113673a > (1714) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C)c(CC(N)=[NH2+])c3)cc2NC1=O > (1714) -13.6 > (1714) 446.56 > (1714) 0.37 > (1714) 124.4 > (1714) 0.334 > (1714) 2 > (1714) 14 > (1714) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233114884a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9640 121.9500 16.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5190 120.5250 16.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 119.9140 14.8080 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8560 120.7380 13.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 120.4980 12.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0790 120.8970 11.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8230 120.7440 10.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 121.1380 8.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 122.0460 7.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 122.1290 6.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 121.2870 7.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0060 120.6630 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0110 119.7070 8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 119.8320 8.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 119.9290 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6800 121.1480 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 120.1910 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9530 120.0510 9.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9690 119.1890 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0460 119.6030 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 120.6830 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7890 121.5540 7.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4100 122.5690 6.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7610 123.7440 6.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 124.3560 5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2590 123.6080 4.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 35.6240 122.4970 5.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9750 120.9450 8.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 119.7980 11.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.9530 12.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.6190 13.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 119.7130 15.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 119.5610 16.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1715) 52_2H42_II2608021433218233114884a > (1715) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(Cn4ccnc4)o3)cc2NC1=O > (1715) -13.6 > (1715) 445.5 > (1715) 2.24 > (1715) 103.7 > (1715) 0.49 > (1715) 1 > (1715) 14 > (1715) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233117002a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1330 122.4340 15.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 121.2780 15.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.4060 14.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9460 121.0290 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.6350 12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.9300 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.5930 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.9140 8.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 121.5430 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2300 121.5890 6.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2020 120.9810 7.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 120.6120 8.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4180 119.9670 9.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 120.0730 8.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 119.7870 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 120.8100 6.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 119.9610 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.6010 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 120.3700 8.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6270 121.6320 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7070 122.3780 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6710 123.7440 6.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0350 121.8120 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0750 122.4310 7.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0340 120.5530 8.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9320 119.7840 8.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0670 118.6540 8.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.7020 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 120.0300 12.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 119.7960 13.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.0740 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.9630 15.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (1716) 52_2H42_II2608021433218233117002a > (1716) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cn3cc(C)c(=O)[nH]c3=O)cc2NC1=O > (1716) -13.6 > (1716) 437.48 > (1716) -0.06 > (1716) 127.6 > (1716) 0.527 > (1716) 1 > (1716) 13 > (1716) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233118258a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.3360 122.2670 16.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.8650 16.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.1060 14.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9540 120.8270 13.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.4380 12.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.7240 11.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.4230 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.7570 8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 121.4430 7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5220 121.5420 6.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 120.8950 7.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.4190 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 119.6900 9.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 119.9180 8.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 119.7870 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 120.8290 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.8180 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.4090 8.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 119.6900 9.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7380 120.6260 8.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0740 121.7790 7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6850 122.6710 6.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 123.8890 6.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9590 122.3730 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5480 123.1990 5.6310 F 0 0 0 0 0 0 0 0 0 0 0 0 36.6320 121.2250 6.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0180 120.3570 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8820 118.9330 8.2790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 119.5360 11.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 119.8500 12.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5100 119.6230 13.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.8700 15.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.8170 16.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1717) 52_2H42_II2608021433218233118258a > (1717) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CNc3cc(C)c(F)cc3Cl)cc2NC1=O > (1717) -13.6 > (1717) 470.96 > (1717) 3.45 > (1717) 84.8 > (1717) 0.533 > (1717) 1 > (1717) 15 > (1717) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233119779a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3400 122.1730 15.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6190 120.6820 15.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.0800 14.4050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7730 120.7840 13.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5710 12.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8220 120.8260 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.6940 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.9670 8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 121.7820 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1670 121.8740 6.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 121.1170 6.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 120.5000 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6030 119.5900 8.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 120.0120 8.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 120.1350 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 121.1660 6.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 120.3080 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 120.1390 8.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 118.7330 8.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7180 120.8650 8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9770 120.2190 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1490 120.9130 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0530 122.2650 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8480 122.9310 7.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6820 122.2570 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0690 124.3750 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4750 124.3040 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1090 123.0790 7.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 120.0590 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 120.1920 12.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 119.9990 13.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0730 14.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 120.0470 15.5810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1718) 52_2H42_II2608021433218233119779a > (1718) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(N(C)c3ccc4c(c3)CCO4)cc2NC1=O > (1718) -13.6 > (1718) 446.53 > (1718) 2.44 > (1718) 85.2 > (1718) 0.643 > (1718) 1 > (1718) 17 > (1718) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233122364a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.7100 122.2150 15.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 121.7460 15.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.2460 15.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3460 119.9680 14.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 120.0520 13.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 120.1480 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5030 120.1900 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5290 120.2760 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4920 119.6380 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4080 119.9830 7.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 120.8680 8.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4030 121.0790 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 122.0310 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4350 122.3570 10.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1860 122.6550 8.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5230 121.4470 8.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8910 120.1320 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4620 120.1780 9.0330 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6480 119.3560 8.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5860 119.9220 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6830 119.4570 7.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 121.1440 7.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8250 122.3170 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9810 123.5630 6.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7030 123.6620 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 122.5620 8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 121.5400 8.5790 C 0 0 1 0 0 0 0 0 0 0 0 0 31.7660 120.0270 11.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2730 119.9880 12.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 119.8370 13.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 119.8280 15.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.5590 16.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 1 23 24 1 0 24 25 2 0 25 26 1 0 27 26 1 6 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1719) 52_2H42_II2608021433218233122364a > (1719) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3NC(=O)C4CC=CCC43)cc2NC1=O > (1719) -13.6 > (1719) 434.52 > (1719) 1.49 > (1719) 101.9 > (1719) 0.637 > (1719) 1 > (1719) 15 > (1719) A:HOH86;A:Y612;A:N661;A:I665;A:L725;A:D764;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233123652a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4720 122.3080 15.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6010 120.7970 16.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.1230 14.8330 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8470 120.8860 13.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.5800 12.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.9110 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.6930 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0360 121.1230 8.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 121.9640 7.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 122.0710 6.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 121.2870 7.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8040 120.6660 8.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.7410 9.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 119.2560 8.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 120.3690 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4620 121.0580 6.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 120.1270 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.8210 8.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0420 120.6790 8.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9970 121.6330 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0100 123.0120 7.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 123.9020 6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8650 123.5180 5.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 122.1880 5.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9510 121.2060 6.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9700 119.7640 5.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 119.8240 11.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 120.0450 12.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7820 13.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 119.9400 15.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.8530 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1720) 52_2H42_II2608021433218233123652a > (1720) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccncc3C)cc2NC1=O > (1720) -13.6 > (1720) 418.52 > (1720) 2.23 > (1720) 85.7 > (1720) 0.665 > (1720) 1 > (1720) 14 > (1720) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233123880a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.8800 122.3430 15.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 121.6300 16.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 120.1530 15.5930 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3420 119.9710 14.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.1260 13.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1190 120.3160 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6560 120.4330 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 120.6270 9.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.1000 8.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 120.5200 7.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 121.2750 8.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5840 121.3930 9.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.1670 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 123.1100 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0170 122.4590 9.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 121.9510 8.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0570 120.3740 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 120.4980 9.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 119.3580 8.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7120 119.4770 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 120.7360 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 121.9060 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 123.2710 6.8610 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4070 123.4420 5.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 123.9710 6.8330 C 0 0 2 0 0 0 0 0 0 0 0 0 35.2490 123.3560 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 121.7550 8.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 120.1740 11.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3330 120.0510 13.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1620 119.8060 14.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 119.7140 15.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 119.3640 16.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 1 22 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 25 23 1 0 M CHG 1 14 1 M END > (1721) 52_2H42_II2608021433218233123880a > (1721) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(C4CC4C)c3)cc2NC1=O > (1721) -13.6 > (1721) 429.54 > (1721) 3.53 > (1721) 72.8 > (1721) 0.666 > (1721) 1 > (1721) 12 > (1721) A:HOH86;A:I665;A:L725;A:L765;A:Q775;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233126914a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2340 122.4030 15.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5920 120.9700 16.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 120.1930 14.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8090 120.8220 13.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.4510 12.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 120.6860 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.4030 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.7680 8.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 121.6950 7.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6180 121.8440 6.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 121.0100 7.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9290 120.3080 8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9100 119.3940 9.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5760 120.0660 9.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 121.0530 7.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3280 121.0190 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.8710 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9040 119.5160 9.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 119.8540 9.2520 S 0 0 0 0 0 0 0 0 0 0 0 0 34.9360 120.9040 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1530 120.6390 6.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3440 121.4540 5.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5110 121.2200 4.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 122.4910 5.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0050 122.6540 6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9090 123.7020 6.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8510 121.8750 7.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.6520 11.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.9460 12.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.7890 13.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7270 120.0250 15.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 120.0130 16.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1722) 52_2H42_II2608021433218233126914a > (1722) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CSc3nc(C)cc(N)n3)cc2NC1=O > (1722) -13.6 > (1722) 452.56 > (1722) 1.71 > (1722) 124.6 > (1722) 0.398 > (1722) 1 > (1722) 18 > (1722) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233127666b RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 29.0850 122.0560 16.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 121.6510 15.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.2010 15.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6240 120.1200 13.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2350 120.2700 12.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4020 120.4990 11.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9300 120.6400 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.8470 9.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1360 120.6230 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0340 120.9120 7.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1790 121.3380 8.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 121.2630 9.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 121.6340 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 121.6470 10.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 122.3970 8.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8330 121.7170 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3270 120.5380 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 120.6630 8.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.5980 8.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1820 120.0560 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8920 119.5640 5.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2700 120.5250 4.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9360 121.8440 4.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 122.3330 6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 123.4910 6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 123.1620 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 121.8220 8.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 121.3850 6.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1500 120.2760 11.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6060 120.1480 12.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.8520 13.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.7380 14.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6630 119.3550 15.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 28 20 1 0 28 24 1 0 M CHG 1 14 1 M END > (1723) 52_2H42_II2608021433218233127666b > (1723) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cc4cccc5ccc3n54)cc2NC1=O > (1723) -13.6 > (1723) 438.51 > (1723) 3.25 > (1723) 77.2 > (1723) 0.454 > (1723) 1 > (1723) 13 > (1723) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233128361a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.9850 122.0450 16.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 121.6810 15.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3840 120.1990 14.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7220 120.0490 13.6830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5350 120.1550 12.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.3820 11.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.4730 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.8520 8.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 121.6670 7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3740 121.9810 7.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3200 121.2990 7.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 120.6770 8.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4270 120.0170 9.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 119.7920 8.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 120.9290 7.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0700 121.3190 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.3050 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.2850 8.9400 C 0 0 2 0 0 0 0 0 0 0 0 0 32.7750 119.0410 8.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4480 120.5450 9.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1300 121.4410 8.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4810 121.2470 7.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1350 122.1130 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4580 123.2130 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1090 123.4780 6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5200 124.5640 6.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4610 122.4890 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 120.0820 11.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 120.0090 12.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5400 119.7430 13.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 119.6960 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.3360 16.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 1 18 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (1724) 52_2H42_II2608021433218233128361a > (1724) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(C)Cc3cccc([O-])c3)cc2NC1=O > (1724) -13.6 > (1724) 432.52 > (1724) 2.16 > (1724) 95.8 > (1724) 0.646 > (1724) 0 > (1724) 16 > (1724) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:A779;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233137358a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2420 122.7010 15.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 121.4240 15.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.4970 14.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7480 121.0150 13.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.6320 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 120.8720 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.5390 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5190 120.8380 8.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 121.4690 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9310 121.5510 6.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8870 121.0160 7.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 120.5600 8.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1610 119.8920 9.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 120.1980 8.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6480 120.0560 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5700 121.0340 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 119.9720 9.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 119.5600 8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6180 120.1500 8.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7730 119.3900 8.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0730 119.9290 8.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2660 121.2490 8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1340 121.9790 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0270 123.3060 7.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6730 123.6260 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0530 125.0850 6.8130 S 0 0 0 0 0 0 0 0 0 0 0 0 32.9450 122.4710 7.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8420 121.4530 7.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.7620 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6600 120.0860 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 119.9010 13.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.1830 14.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 120.0960 15.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 2 0 M CHG 1 14 1 M END > (1725) 52_2H42_II2608021433218233137358a > (1725) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc4[nH]c(=S)[nH]c34)cc2NC1=O > (1725) -13.6 > (1725) 461.57 > (1725) 2.87 > (1725) 104.3 > (1725) 0.351 > (1725) 1 > (1725) 14 > (1725) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233137441a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1800 122.3340 15.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8990 121.0480 15.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.2750 14.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9600 120.9310 13.4440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 120.5680 12.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.8070 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.5530 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.8860 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2330 121.5080 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2360 121.7100 6.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 121.0360 7.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 120.5570 8.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4250 119.7870 9.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 119.8990 8.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 119.7890 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 120.9140 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.9860 9.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.5610 8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0750 119.8310 8.5860 N 0 0 2 0 0 0 0 0 0 0 0 0 34.4120 121.3090 8.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9570 122.0760 7.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 121.3590 6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1170 122.0510 4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3540 121.4080 3.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7310 120.0690 3.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8690 119.3660 4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6230 119.9980 6.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 119.2340 7.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5130 119.7600 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 120.0560 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.8860 13.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9880 120.1240 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.1280 15.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 2 14 1 19 1 M END > (1726) 52_2H42_II2608021433218233137441a > (1726) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C[NH+]3CCc4ccccc4C3)cc2NC1=O > (1726) -13.6 > (1726) 445.57 > (1726) 0.88 > (1726) 77.2 > (1726) 0.558 > (1726) 2 > (1726) 13 > (1726) A:HOH86;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233137713a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.8580 122.1010 15.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 121.1850 16.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.3490 15.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9740 120.9770 13.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.5470 12.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.7790 11.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.4260 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7440 120.7170 9.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 121.3210 7.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1370 121.4950 7.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 121.0020 7.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 120.4550 8.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3720 119.8320 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 119.6350 9.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 120.8150 8.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7600 121.0540 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7660 119.8330 10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.4370 8.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5590 120.3840 8.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5100 121.6850 8.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8470 122.0190 7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3530 123.3670 7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4590 124.2220 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6180 123.4910 5.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6760 120.9960 8.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8980 120.0970 8.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5160 118.9970 9.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6210 11.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 119.9740 12.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.8030 13.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 120.0910 15.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 120.0510 16.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 21 25 2 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 24 22 1 0 M CHG 1 14 1 M END > (1727) 52_2H42_II2608021433218233137713a > (1727) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C4CC4)nn3C)cc2NC1=O > (1727) -13.6 > (1727) 433.54 > (1727) 1.94 > (1727) 90.6 > (1727) 0.643 > (1727) 1 > (1727) 16 > (1727) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233139407a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.3930 122.4240 15.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 120.9640 15.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.2200 14.6680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8100 120.8590 13.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.5590 12.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.8140 11.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.5910 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.8450 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 121.6610 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3880 121.7310 6.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 120.9610 7.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.3440 8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.4020 8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 119.7460 8.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 119.8770 7.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 120.9710 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 120.0900 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.8960 8.8560 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0730 119.9420 9.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6990 121.0750 8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9450 122.1750 7.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5720 123.2100 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9240 123.1020 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6540 122.0350 7.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0320 121.0190 8.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 119.8660 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 120.0940 12.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.9070 13.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 120.0750 14.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0170 15.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 3 1 0 27 5 1 0 12 8 2 0 25 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1728) 52_2H42_II2608021433218233139407a > (1728) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(OCc3cccnn3)cc2NC1=O > (1728) -13.6 > (1728) 407.45 > (1728) 1.11 > (1728) 107.8 > (1728) 0.656 > (1728) 1 > (1728) 13 > (1728) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823314760a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.0390 122.3340 15.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6650 120.9950 15.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2950 120.2680 14.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8300 120.9330 13.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 120.5870 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.8030 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.5350 9.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.8210 8.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 121.5360 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2460 121.6570 6.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2220 121.0250 6.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5390 120.4540 8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5270 119.7200 8.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 120.3130 8.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 120.3730 7.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 121.1860 6.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.0550 9.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.7130 8.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8860 120.5990 8.2700 C 0 0 2 0 0 0 0 0 0 0 0 0 33.6590 122.0940 8.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1750 121.3860 7.0040 C 0 0 1 0 0 0 0 0 0 0 0 0 35.6270 121.6190 6.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9790 121.5440 5.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2960 121.7660 4.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 38.2460 122.0650 5.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 39.8790 122.3530 5.3710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 37.8410 122.1240 7.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5670 121.9050 7.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 119.8510 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.1160 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 119.9640 13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8290 120.1670 14.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 120.1760 15.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 1 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 21 19 1 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (1729) 52_2H42_II260802143321823314760a > (1729) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CC3c3ccc(Cl)cn3)cc2NC1=O > (1729) -13.6 > (1729) 464.98 > (1729) 3.13 > (1729) 85.7 > (1729) 0.607 > (1729) 1 > (1729) 13 > (1729) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823319026b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2960 122.3160 15.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6400 120.8520 15.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.1580 14.6360 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7190 120.7560 13.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.5320 12.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.7690 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.6340 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.9510 8.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 121.6570 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2170 121.6920 6.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2370 120.9700 7.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5130 120.5030 8.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 119.6670 9.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 120.0510 8.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 120.5990 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 120.6400 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8630 120.2140 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.9850 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7520 121.0730 8.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 120.6640 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5480 119.6670 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5610 119.3690 5.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3590 118.3200 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7530 120.0050 5.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9140 120.9190 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 38.1140 121.6300 6.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9900 121.3100 7.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.9950 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7980 120.1550 12.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.9750 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 120.0740 14.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 120.0150 15.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1730) 52_2H42_II260802143321823319026b > (1730) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(C)nc(N)n3)cc2NC1=O > (1730) -13.6 > (1730) 434.52 > (1730) 1.2 > (1730) 124.6 > (1730) 0.554 > (1730) 1 > (1730) 13 > (1730) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823325161a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4490 122.3860 15.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.9660 16.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 120.1740 14.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8870 120.8290 13.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6090 120.5770 12.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.9340 11.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.7410 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 121.0620 9.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 121.9260 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 121.9640 7.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4370 121.1450 7.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 120.5780 8.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.6450 9.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 119.8110 8.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 119.8370 7.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1770 121.0140 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0220 120.2350 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.0360 9.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 119.8780 9.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8930 120.3690 7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9000 119.6590 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5240 120.4540 5.8050 S 0 0 0 0 0 0 0 0 0 0 0 0 35.4770 121.7990 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4120 122.9490 5.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 123.9570 5.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6770 123.8300 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7430 122.6880 7.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6520 121.6380 7.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.8430 11.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.0320 12.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 119.7070 13.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.8510 15.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 119.6430 16.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1731) 52_2H42_II260802143321823325161a > (1731) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(NCc3csc4ccccc34)cc2NC1=O > (1731) -13.6 > (1731) 460.58 > (1731) 3.56 > (1731) 84.8 > (1731) 0.425 > (1731) 1 > (1731) 15 > (1731) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823327783a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.9250 122.3600 16.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6590 120.8610 16.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2270 120.1660 14.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6020 120.7300 13.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.4950 12.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5600 120.6550 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.4690 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3430 120.5940 8.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 120.2710 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 120.5090 6.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 120.8820 7.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 121.0890 8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1970 121.6300 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 121.4380 9.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3560 121.7360 8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 120.9450 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 120.1320 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.9740 8.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0960 121.1630 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 122.1660 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9770 123.2650 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3720 123.3440 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1990 122.3640 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4670 122.3860 7.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4940 121.3340 8.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 120.3690 8.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6340 119.3250 8.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2640 120.0040 11.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 120.1740 12.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 120.0740 13.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7680 120.1850 14.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.2030 15.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 24 -1 M END > (1732) 52_2H42_II260802143321823327783a > (1732) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc([O-])c3OC)cc2NC1=O > (1732) -13.6 > (1732) 434.5 > (1732) 1.41 > (1732) 105.1 > (1732) 0.632 > (1732) 0 > (1732) 15 > (1732) A:HOH86;A:Y612;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823329862a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0090 122.3590 15.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 121.2710 15.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.4140 14.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9790 120.9980 13.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.5980 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.8280 11.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.4960 10.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.7410 8.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 121.4460 7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2390 121.4430 6.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2340 120.8270 7.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 120.2730 8.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 119.4670 9.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 120.1210 9.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 120.6980 7.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 120.7090 6.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9140 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7420 119.5520 8.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9310 120.4010 8.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7470 121.5730 7.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7160 122.3570 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1040 121.9400 7.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0510 122.6330 7.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 36.3040 120.6540 8.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2620 119.9280 8.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3220 118.8370 9.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.7130 11.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.0440 12.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.8580 13.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 120.1250 14.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 120.0460 15.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 26 -1 M END > (1733) 52_2H42_II260802143321823329862a > (1733) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cn3ccc(=O)cc3[O-])cc2NC1=O > (1733) -13.6 > (1733) 421.46 > (1733) 0.02 > (1733) 117.8 > (1733) 0.616 > (1733) 0 > (1733) 14 > (1733) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823339243a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.8740 121.9570 16.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.8900 16.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.1730 15.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7740 120.6390 14.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.3950 12.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6540 120.4820 11.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.3050 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3900 120.4390 9.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 120.0150 7.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5360 120.3150 7.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6690 120.8880 7.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 121.0040 9.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2990 121.5980 10.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 122.3890 9.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4550 121.6660 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 121.3930 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6220 120.0250 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.8440 8.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4690 120.7750 8.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8160 120.2230 8.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6650 121.3490 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5940 122.1980 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7080 123.2400 6.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2300 123.6940 5.8460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 33.5570 123.9270 6.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 123.5740 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2130 122.5270 7.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3560 121.8300 7.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 119.9640 11.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 120.1420 12.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 120.1110 13.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 120.2350 15.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7240 120.3080 16.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 22 1 0 M CHG 1 14 1 M END > (1734) 52_2H42_II260802143321823339243a > (1734) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN3CCc4c(Cl)cccc43)cc2NC1=O > (1734) -13.6 > (1734) 464.98 > (1734) 2.95 > (1734) 76.0 > (1734) 0.622 > (1734) 1 > (1734) 15 > (1734) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823341679a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7120 121.7570 15.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7800 120.7410 16.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 119.9760 15.0050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8580 120.5920 13.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.3890 12.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 120.7290 11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.5830 10.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.9710 9.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 121.7920 8.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 121.9000 6.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 121.1260 7.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9230 120.5450 8.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 119.6260 9.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 119.7720 8.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 119.8130 6.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 121.0110 6.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.1120 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7490 119.9760 9.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 34.1860 119.9240 9.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7340 121.0270 8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9220 121.1130 7.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8990 122.3420 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8630 123.0110 6.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5440 124.2820 5.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2980 124.8700 6.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3240 124.2140 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6800 122.9590 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9220 122.1180 8.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.7810 11.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.9260 12.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 119.6440 13.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 119.7540 15.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.5960 16.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1735) 52_2H42_II260802143321823341679a > (1735) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(OCc3nc4ccccc4o3)cc2NC1=O > (1735) -13.6 > (1735) 446.49 > (1735) 2.46 > (1735) 108.0 > (1735) 0.488 > (1735) 1 > (1735) 16 > (1735) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823347485b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0450 122.5560 15.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2970 121.8640 15.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.3760 15.5370 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4480 120.1440 14.4700 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 120.2510 13.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0630 120.3920 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5060 120.4630 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 120.6280 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4660 120.1450 8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3640 120.5170 7.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 121.2270 8.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3190 121.3590 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7170 122.1340 11.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6920 123.0890 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 122.4210 9.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 121.8810 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 120.3860 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4450 120.4560 9.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 119.3080 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 119.3680 7.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 120.5780 6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 121.7340 7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9890 123.0430 6.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4990 123.0850 6.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9050 124.5660 6.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7780 122.3690 5.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3720 122.4600 7.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 121.6590 8.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 120.2380 11.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3330 120.1720 12.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2400 119.9860 13.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8340 119.9480 15.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.6500 16.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 22 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (1736) 52_2H42_II260802143321823347485b > (1736) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(CC(C)(C)C)c3)cc2NC1=O > (1736) -13.6 > (1736) 445.59 > (1736) 3.99 > (1736) 72.8 > (1736) 0.638 > (1736) 1 > (1736) 12 > (1736) A:HOH86;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823349949a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5560 122.3110 15.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7480 120.8110 15.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.1030 14.4830 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7560 120.6750 13.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.4250 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.6200 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4280 120.4470 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6690 120.6830 8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 120.7920 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0800 121.0290 6.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0070 121.0220 7.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2940 120.8340 8.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2280 120.8000 9.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 121.4050 8.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6100 120.9180 7.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6960 121.2990 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 120.0640 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.8740 8.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 120.2820 8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 121.5650 7.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3750 122.5410 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0020 123.6230 7.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3770 123.2950 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4850 123.9770 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7060 123.3930 6.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8360 122.1360 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8050 121.3760 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5520 121.9960 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8810 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8020 120.0600 12.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.9170 13.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 120.0360 14.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 120.0090 15.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1737) 52_2H42_II260802143321823349949a > (1737) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ccc4cnccc43)cc2NC1=O > (1737) -13.6 > (1737) 443.53 > (1737) 2.33 > (1737) 90.6 > (1737) 0.495 > (1737) 1 > (1737) 14 > (1737) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823349981a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5420 122.2010 15.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5490 120.6830 15.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 119.9630 14.6590 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5640 120.4820 13.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.3670 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6760 120.6090 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.5270 9.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5830 120.7470 8.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 121.5800 7.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 121.5290 6.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9950 120.7110 7.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3430 120.1960 8.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3940 119.2620 9.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 119.7420 8.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 120.5860 7.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 120.5010 6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7500 120.2730 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.3020 8.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 119.2710 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2600 119.2970 6.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1060 120.3730 6.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2160 121.4330 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0640 122.5800 6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6550 123.8320 6.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7500 124.7450 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9190 123.7900 6.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3270 122.4680 6.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 121.3800 8.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 120.0480 11.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 120.0850 12.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.9000 13.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 119.9300 14.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 119.8520 15.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 22 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 2 14 1 24 1 M END > (1738) 52_2H42_II260802143321823349981a > (1738) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(C4=[NH+]CCN4)c3)cc2NC1=O > (1738) -13.6 > (1738) 444.54 > (1738) -0.17 > (1738) 98.8 > (1738) 0.449 > (1738) 2 > (1738) 14 > (1738) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823350119a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8660 121.9900 16.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.4730 16.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.8990 15.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6000 120.3610 13.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.2820 12.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4710 120.3650 11.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0490 120.3370 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1210 120.3450 9.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3140 119.7520 7.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 119.9290 7.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4460 120.6970 7.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8370 120.8670 9.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 121.5060 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 122.2870 9.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2350 121.6500 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 121.2830 7.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4580 120.2350 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 120.2850 8.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 119.2520 8.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6080 119.7820 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2920 121.1100 7.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 121.3580 8.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7990 122.7020 7.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 123.1470 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6270 122.3600 6.3640 C 0 0 1 0 0 0 0 0 0 0 0 0 34.8250 123.0900 7.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 122.3660 7.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8310 124.3480 6.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2350 120.1650 11.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 120.1810 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.1460 13.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1160 14.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 120.1780 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 26 27 2 0 26 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 22 18 1 0 16 11 1 0 25 21 1 0 M CHG 2 14 1 28 -1 M END > (1739) 52_2H42_II260802143321823350119a > (1739) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4n3CCC4C(=O)[O-])cc2NC1=O > (1739) -13.6 > (1739) 447.5 > (1739) 0.44 > (1739) 117.8 > (1739) 0.602 > (1739) 0 > (1739) 14 > (1739) A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823353855b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4530 122.4330 15.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6010 120.9400 16.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.1590 14.7990 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5980 120.7190 13.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.5000 12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6980 120.7650 11.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.5970 10.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6450 120.8450 8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 121.1920 7.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0760 121.2590 6.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 120.9830 7.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 120.7580 8.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2010 120.4310 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 119.7860 8.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5970 120.5800 7.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7080 120.7840 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 120.1760 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 119.9780 8.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0550 120.1540 8.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7190 120.8920 7.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8770 120.5910 7.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1420 121.5240 6.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1620 122.4040 6.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9140 123.5810 5.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7870 124.2870 5.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 123.8770 6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0520 122.7700 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2190 122.0440 7.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.9250 11.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6610 120.0850 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.8700 13.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 119.9920 14.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 119.8860 15.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (1740) 52_2H42_II260802143321823353855b > (1740) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3nnc4ccccn34)cc2NC1=O > (1740) -13.6 > (1740) 444.52 > (1740) 1.56 > (1740) 102.9 > (1740) 0.486 > (1740) 1 > (1740) 13 > (1740) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823356578a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7230 122.3420 16.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7020 120.8230 16.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 120.0980 14.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7300 120.7190 13.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.5380 12.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.8610 11.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5370 120.7390 10.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 121.0940 9.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1550 122.0290 8.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2240 122.1020 7.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 121.2220 7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 120.6020 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 119.6220 9.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 119.7880 8.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 119.8750 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 121.0900 6.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.3040 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.1680 8.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 120.7220 8.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7100 120.5990 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2190 119.9180 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0740 119.8000 5.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 35.7580 118.4570 4.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0540 118.6260 3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1240 118.1690 2.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2710 119.6360 4.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.3590 6.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 119.4680 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 120.0000 11.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 120.1160 12.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.8470 13.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 119.9210 15.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.7680 16.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 21 1 1 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (1741) 52_2H42_II260802143321823356578a > (1741) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4CC(=O)N4)cc3)cc2NC1=O > (1741) -13.6 > (1741) 444.52 > (1741) 1.96 > (1741) 101.9 > (1741) 0.536 > (1741) 1 > (1741) 15 > (1741) A:Y612;A:N661;A:N662;A:S663;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823356751a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2700 122.1620 15.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4930 120.6620 15.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.0440 14.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6990 120.7690 13.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.5850 12.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.9070 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.8040 9.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9490 121.0770 8.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 122.0330 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2900 122.0920 6.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 121.1990 6.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 120.4730 8.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.4130 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 119.8690 8.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 120.1810 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 121.2580 6.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9920 120.3770 9.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 120.2820 8.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 119.3220 7.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8430 119.7590 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 120.9680 7.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1780 121.7910 6.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4500 121.3510 6.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1030 122.3320 5.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2810 123.4160 5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0330 123.0810 5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8300 123.9500 5.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6120 121.3630 8.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 120.0600 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 120.1630 12.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.8930 13.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 119.9360 14.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 119.8090 15.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 2 0 M CHG 1 14 1 M END > (1742) 52_2H42_II260802143321823356751a > (1742) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3nnc(-c4occc4C)o3)cc2NC1=O > (1742) -13.6 > (1742) 447.48 > (1742) 2.36 > (1742) 124.8 > (1742) 0.492 > (1742) 1 > (1742) 12 > (1742) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823361993a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.9170 122.1540 15.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 121.0120 15.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.2050 14.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8880 120.8990 13.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.5380 12.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.8970 11.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 120.6170 10.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.9990 8.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 121.6530 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4420 121.7280 6.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 121.0920 7.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 120.6460 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4890 119.9130 9.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 120.1410 8.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2300 119.9460 7.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1810 120.9510 6.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.9640 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6550 119.6580 8.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1560 119.9990 8.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5450 121.0900 7.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4620 120.8940 6.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8860 121.9800 5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8880 123.1520 5.7830 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9640 122.9230 4.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0570 123.3480 7.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9430 122.4040 7.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.6220 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 119.9020 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.5870 13.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8080 14.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3990 119.6150 15.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 6 23 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (1743) 52_2H42_II260802143321823361993a > (1743) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC3=CCC(O)C=C3)cc2NC1=O > (1743) -13.6 > (1743) 421.52 > (1743) 1.92 > (1743) 93.0 > (1743) 0.688 > (1743) 1 > (1743) 12 > (1743) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823368924b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.9320 122.2480 15.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6710 120.7540 15.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3270 120.1150 14.2970 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7770 120.7720 13.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.6180 12.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 120.8920 10.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.8000 9.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 121.0790 8.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 121.6690 7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1920 121.7500 6.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1140 121.3500 6.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 120.9090 8.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 120.4510 9.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 120.2080 8.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7120 121.2850 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 121.3630 6.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 120.4690 9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.3940 8.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0360 121.1070 8.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5070 121.8670 7.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9580 123.3170 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6090 124.2860 6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1330 124.3940 6.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6730 123.0370 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 38.0030 122.8280 6.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 38.1970 121.5080 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9920 120.8780 7.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9920 121.8800 7.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 120.2070 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 120.2780 11.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 120.0680 13.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 120.1150 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5050 120.0690 15.4430 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 24 2 0 M CHG 2 14 1 19 1 M END > (1744) 52_2H42_II260802143321823368924b > (1744) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C[NH2+]C3CCCc4occc43)cc2NC1=O > (1744) -13.6 > (1744) 449.56 > (1744) 1.47 > (1744) 102.5 > (1744) 0.549 > (1744) 2 > (1744) 12 > (1744) A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823370103a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.7250 122.8630 15.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 121.4470 16.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.4870 15.0750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7330 120.9320 13.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 120.5530 12.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5940 120.7270 11.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 120.3910 10.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2910 120.5670 9.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6170 120.9390 7.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 121.0180 7.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5230 120.7610 7.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 120.4700 9.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9270 120.1820 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5860 119.8590 9.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 120.8090 8.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 120.7420 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4500 119.8930 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.5300 8.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2490 120.4540 8.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 121.7980 8.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8730 122.7460 7.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1920 122.2670 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3100 122.9040 7.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 37.3300 121.9720 7.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 36.8570 120.7450 7.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 35.5390 120.9010 7.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5770 119.9670 8.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 119.7360 11.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 120.0630 12.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.9370 13.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.2300 15.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6240 120.1940 16.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 2 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (1745) 52_2H42_II260802143321823370103a > (1745) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4nonc4c3)cc2NC1=O > (1745) -13.6 > (1745) 431.48 > (1745) 1.86 > (1745) 111.7 > (1745) 0.51 > (1745) 1 > (1745) 15 > (1745) A:HOH86;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823376380b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.7040 122.4520 15.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.9540 16.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 120.1470 14.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8750 120.7290 13.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.4850 12.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 120.7860 11.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.5910 10.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.9110 8.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 121.5870 7.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 121.6740 6.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 121.0930 7.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8990 120.5940 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8270 119.9050 9.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7310 119.4730 8.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 120.5530 7.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4910 120.9450 6.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.1030 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.8620 9.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4720 119.5090 9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5860 120.0830 8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6090 121.2340 7.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4200 121.8720 7.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4610 122.9580 6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3150 123.5510 6.3880 F 0 0 0 0 0 0 0 0 0 0 0 0 35.6670 123.4320 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8570 122.8090 6.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8210 121.7180 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 37.9770 121.1300 7.8180 F 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.8340 11.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 120.0160 12.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.7650 13.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 119.9120 15.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.7760 16.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1746) 52_2H42_II260802143321823376380b > (1746) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC=Cc3cc(F)ccc3F)cc2NC1=O > (1746) -13.6 > (1746) 451.5 > (1746) 3.27 > (1746) 72.8 > (1746) 0.626 > (1746) 1 > (1746) 15 > (1746) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823378676b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1660 122.5060 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 121.6480 15.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3230 120.2390 14.9390 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6330 120.2400 13.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.2860 12.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.5210 11.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.5680 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7210 120.8000 8.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 121.4090 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1400 121.4890 6.8490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1080 120.9160 7.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 120.4490 8.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3900 119.7370 9.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 120.1320 9.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 120.0240 7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 120.9510 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 120.3590 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 120.3900 8.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8680 119.2370 8.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6850 119.2530 7.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 120.4270 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1580 120.3930 5.5960 F 0 0 0 0 0 0 0 0 0 0 0 0 34.1980 121.6260 7.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9470 122.9540 6.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4030 124.3300 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8830 124.9190 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7220 123.5050 5.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3630 121.5680 8.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5190 120.1060 11.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 120.0730 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 119.7910 13.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 119.7730 14.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.4620 16.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 23 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 24 1 0 M CHG 1 14 1 M END > (1747) 52_2H42_II260802143321823378676b > (1747) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(F)c(C4CCC4)c3)cc2NC1=O > (1747) -13.6 > (1747) 447.53 > (1747) 3.81 > (1747) 72.8 > (1747) 0.639 > (1747) 1 > (1747) 13 > (1747) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823381755a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3810 122.3500 15.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 121.0750 15.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 120.2320 14.3890 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9710 120.8340 13.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.5420 12.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 120.8710 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.6350 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8000 120.9930 8.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 121.4860 7.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2380 121.6380 6.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.2470 7.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 120.8860 8.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3560 120.4270 9.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9970 120.7220 8.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 120.4260 7.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 121.2700 6.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8510 120.0750 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5700 119.7820 8.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8000 120.6340 8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6210 122.0790 7.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6300 122.8790 7.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9120 122.3170 7.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9890 122.8210 6.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 37.9400 121.8350 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4040 120.6840 7.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0900 120.9780 7.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0520 120.1370 7.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5180 119.7700 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 120.0020 12.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6020 119.7250 13.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 119.9150 14.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.7500 15.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 2 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (1748) 52_2H42_II260802143321823381755a > (1748) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4nccn4c3)cc2NC1=O > (1748) -13.6 > (1748) 429.5 > (1748) 1.98 > (1748) 90.1 > (1748) 0.519 > (1748) 1 > (1748) 11 > (1748) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823386259b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6990 122.4150 16.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9920 120.9330 16.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.2100 15.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5450 120.6580 14.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.4040 12.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1110 120.4670 11.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5260 120.2800 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 120.3980 9.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 119.6990 8.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2870 120.0950 7.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 120.9900 8.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4200 121.2290 9.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.1730 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 123.0720 9.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 122.3310 9.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4990 121.6640 7.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.0220 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4140 119.7850 8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 121.0130 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1070 121.8670 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 122.9960 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9540 123.2390 6.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6300 124.2990 6.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9510 124.0610 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8970 124.7750 6.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0400 122.9240 7.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7850 122.4030 7.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3370 121.2850 8.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 119.9740 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3750 120.1640 12.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 120.1560 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.2890 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 120.3810 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (1749) 52_2H42_II260802143321823386259b > (1749) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc4oc(=O)[nH]c4c3)cc2NC1=O > (1749) -13.6 > (1749) 446.49 > (1749) 1.76 > (1749) 118.8 > (1749) 0.441 > (1749) 1 > (1749) 15 > (1749) A:HOH86;A:N661;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823386816a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 30.2040 122.4130 16.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7010 120.9750 15.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.2020 14.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6490 120.7430 13.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.4420 12.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6240 120.6250 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 120.3860 10.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5250 120.6730 8.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 121.4570 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8110 121.5470 6.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8390 120.8720 7.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 120.2460 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 119.4120 9.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 119.9870 9.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5970 121.0550 8.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 120.9440 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5980 119.9510 9.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.6430 8.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 120.7860 8.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0810 120.6240 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3880 119.5320 6.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9060 121.8580 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2990 121.6880 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1800 122.7380 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6770 123.9670 6.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2970 124.1350 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3480 123.1080 6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 123.3350 6.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.8020 11.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6580 120.0420 12.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 119.9190 13.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 120.0920 14.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0690 15.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 2 14 1 28 -1 M END > (1750) 52_2H42_II260802143321823386816a > (1750) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CNC(=O)c3ccccc3[O-])cc2NC1=O > (1750) -13.6 > (1750) 447.5 > (1750) 0.74 > (1750) 124.9 > (1750) 0.532 > (1750) 0 > (1750) 16 > (1750) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823389109a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.4310 122.3780 15.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 120.9880 15.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.2620 14.3420 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9810 120.9590 13.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.6110 12.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.8840 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5300 120.6050 9.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7400 120.8930 8.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 121.6370 7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0640 121.6640 6.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0750 121.0350 7.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 120.4670 8.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5000 119.6790 9.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 120.2200 8.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 120.2760 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 121.1680 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8300 120.0560 9.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 119.7220 8.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9540 120.3490 8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0780 121.7420 7.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0890 122.5450 7.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3960 122.2050 7.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5220 121.3740 7.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3660 120.0150 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0900 119.5150 8.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9620 118.1890 8.2120 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 119.7970 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 120.0630 11.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.8180 13.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9970 119.9940 14.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.8680 15.4420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 21 -1 M END > (1751) 52_2H42_II260802143321823389109a > (1751) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c([O-])cccc3F)cc2NC1=O > (1751) -13.6 > (1751) 422.46 > (1751) 1.54 > (1751) 95.8 > (1751) 0.667 > (1751) 0 > (1751) 11 > (1751) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823390319a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2840 122.3650 15.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6870 120.9290 15.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.2130 14.6690 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8340 120.7510 13.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.5100 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.6750 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.4750 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.6390 8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.6110 7.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4920 120.8920 6.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 121.0640 7.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.9790 8.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5730 121.2490 9.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 120.8280 8.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 120.7370 7.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1220 121.4000 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.1420 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 119.9080 8.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2720 120.7480 8.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3830 121.6230 7.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2420 123.0070 7.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 123.8580 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4510 123.3320 5.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5550 121.9520 5.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 121.5330 3.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5740 121.1170 6.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8360 119.3960 6.0170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 120.0020 11.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.1770 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 120.0610 13.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8930 120.1780 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 120.1670 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (1752) 52_2H42_II260802143321823390319a > (1752) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cccc([O-])c3Cl)cc2NC1=O > (1752) -13.6 > (1752) 452.94 > (1752) 2.25 > (1752) 95.8 > (1752) 0.62 > (1752) 0 > (1752) 14 > (1752) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823393028c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5910 122.4130 15.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.9370 15.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.1710 14.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9750 120.8640 13.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.5380 12.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.8840 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8310 120.6400 9.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 121.0410 8.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 121.7980 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 121.9200 6.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 121.2510 7.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9200 120.6640 8.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8700 119.8570 9.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 119.4410 8.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 120.5760 7.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5500 121.1060 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.0400 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.7150 8.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3340 120.3240 8.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3970 119.3460 9.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6780 120.7800 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9990 122.0110 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2400 121.8020 5.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0530 120.4560 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1640 119.6070 4.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7020 119.8280 6.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.7090 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.9570 12.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.6600 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 119.8430 14.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6710 15.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (1753) 52_2H42_II260802143321823393028c > (1753) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(C)c3ccc(C)o3)cc2NC1=O > (1753) -13.6 > (1753) 421.52 > (1753) 2.98 > (1753) 85.9 > (1753) 0.663 > (1753) 1 > (1753) 11 > (1753) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823394474b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8160 122.5070 15.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 121.0080 15.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2720 120.1650 14.7340 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7910 120.7690 13.5330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.4890 12.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9430 120.8230 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6210 120.5920 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9480 120.9440 8.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3710 121.7720 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4600 121.8420 6.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 121.0900 7.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.5300 8.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 119.6590 9.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 119.8470 8.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 119.8490 6.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 120.9980 6.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.0480 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.7600 8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 120.0700 8.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7700 120.7570 7.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8600 120.1190 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3710 120.6650 5.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8670 122.0400 5.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4100 122.8370 4.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6560 123.9860 5.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3110 123.9660 6.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7840 122.7210 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2540 122.0670 7.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.7330 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8080 119.9490 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.6600 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 119.8420 14.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.6690 15.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (1754) 52_2H42_II260802143321823394474b > (1754) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ccc4ncnc-4c3)cc2NC1=O > (1754) -13.6 > (1754) 444.52 > (1754) 1.68 > (1754) 103.5 > (1754) 0.488 > (1754) 1 > (1754) 9 > (1754) A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260807195421470300012a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.4410 123.5470 6.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0510 123.6120 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 122.5760 6.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 121.1890 7.3560 N 0 0 2 0 0 0 0 0 0 0 0 0 31.5370 120.1640 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2380 119.8440 5.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0600 119.6330 6.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5050 119.5070 7.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2690 120.7620 8.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8750 120.5560 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 120.3290 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8580 120.1480 11.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 120.1700 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.3640 12.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.5520 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 120.7250 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 119.5990 11.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 119.8140 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 121.1010 10.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5960 121.5290 10.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 122.8290 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7470 123.6970 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 123.2880 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7220 122.1930 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 121.9650 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.4310 13.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 119.9340 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9750 119.9430 14.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 119.8390 15.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 120.0120 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (1755) 52_2H42_II260807195421470300012a > (1755) CCC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1755) -13.6 > (1755) 407.5 > (1755) 1.83 > (1755) 99.0 > (1755) 0.613 > (1755) 1 > (1755) 16 > (1755) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300114a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.1970 122.9520 5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2670 122.0870 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 121.0010 6.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5950 122.6120 7.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 122.4350 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 121.0050 7.2820 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3760 120.7200 5.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8880 120.5280 5.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3290 119.3590 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 119.1150 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.4170 8.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1410 120.2660 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 120.0220 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1040 119.8780 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 119.9870 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 120.2370 12.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.3760 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8790 120.6110 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 119.5010 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 119.7620 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 121.0810 10.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 121.5460 10.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 122.8580 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1270 123.7680 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 123.2810 10.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.1600 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4340 121.8880 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1190 120.3000 13.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.4740 14.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 119.9850 14.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7180 119.8020 15.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9020 119.8180 13.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1756) 52_2H42_II260807195421470300114a > (1756) CC(=O)CC[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1756) -13.6 > (1756) 435.51 > (1756) 1.4 > (1756) 116.1 > (1756) 0.558 > (1756) 1 > (1756) 16 > (1756) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300138a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.3540 121.4110 5.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8380 121.2800 5.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 121.3430 7.1640 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8320 122.7640 7.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 123.8760 6.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 120.1950 7.5100 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7150 119.5610 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3900 120.2080 5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 120.0790 6.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9790 119.6640 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.4380 8.6050 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7780 120.2780 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 119.9930 10.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7580 119.8230 11.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9940 119.9430 12.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.2410 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.4250 11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 120.7660 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 119.7820 11.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 120.1400 11.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8800 121.4420 11.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 121.9600 10.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9420 123.2010 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0540 124.1210 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 123.5180 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 122.4130 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 122.0540 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8310 120.2820 13.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.5250 14.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 119.9340 14.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.6930 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.7310 13.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 2 5 1 6 1 M END > (1757) 52_2H42_II260807195421470300138a > (1757) CCC(C[NH3+])[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1757) -13.6 > (1757) 437.55 > (1757) 0.44 > (1757) 126.6 > (1757) 0.461 > (1757) 2 > (1757) 16 > (1757) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300286a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.8140 123.3960 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 122.5740 7.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0570 121.8050 7.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5190 120.6390 6.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6260 122.3400 8.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 121.3020 7.6370 N 0 0 2 0 0 0 0 0 0 0 0 0 29.3010 121.8850 7.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5460 120.9060 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 119.4390 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2140 119.2840 8.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.0110 8.4630 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9840 120.0220 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.7370 10.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.7080 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1030 119.9500 12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.2240 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1700 120.2710 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.5730 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6960 119.5880 11.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3960 119.9260 11.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.2120 10.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 121.7260 10.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 122.9540 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1480 123.8660 10.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 123.2810 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 122.1870 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 121.8450 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.5210 13.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.1710 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.0990 14.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1220 16.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6740 119.9420 13.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1758) 52_2H42_II260807195421470300286a > (1758) C=C(CC)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1758) -13.6 > (1758) 433.54 > (1758) 2.39 > (1758) 99.0 > (1758) 0.537 > (1758) 1 > (1758) 14 > (1758) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300465a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 33.5040 124.3190 5.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1590 122.9260 6.2850 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4610 122.4760 7.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 122.6110 7.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2110 123.7890 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 121.3280 7.0220 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9060 120.1820 6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 119.1520 5.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9560 118.6820 6.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3010 119.8510 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.9480 8.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8960 120.6450 9.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 120.3620 9.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8390 120.0550 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0490 120.0180 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.2820 11.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.5890 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.8310 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.7370 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 120.0220 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 121.3500 10.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 121.8450 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8890 123.1550 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9470 124.0880 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 123.5520 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 122.4120 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2100 122.1130 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.2110 13.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.1460 14.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.6800 14.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.3640 15.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6350 119.6880 13.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 4 2 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1759) 52_2H42_II260807195421470300465a > (1759) CC1CC1(C)[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1759) -13.6 > (1759) 433.54 > (1759) 2.22 > (1759) 99.0 > (1759) 0.588 > (1759) 1 > (1759) 14 > (1759) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300526b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9580 122.0820 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7590 122.4410 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9380 123.8560 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 122.2750 7.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4250 121.3870 7.2210 N 0 0 1 0 0 0 0 0 0 0 0 0 32.0180 120.4270 6.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 119.6910 5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 118.8730 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4970 119.7250 7.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4220 120.7760 8.2220 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8830 120.5290 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 120.3170 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 120.0710 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 120.0430 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6820 120.2580 12.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0800 120.5010 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6200 120.7310 10.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6570 119.6280 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 119.8820 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 121.1860 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 121.6620 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 122.9660 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8670 123.8810 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 123.3780 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 122.2520 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 121.9770 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.1850 13.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.2560 14.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.8020 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5320 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.7720 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 5 1 M END > (1760) 52_2H42_II260807195421470300526b > (1760) CC(C)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1760) -13.6 > (1760) 421.53 > (1760) 2.08 > (1760) 99.0 > (1760) 0.599 > (1760) 1 > (1760) 15 > (1760) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497900457b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 30.7710 123.9160 7.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6340 122.7420 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 122.9360 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0670 121.3850 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.5580 8.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8110 120.4190 9.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 120.1980 9.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 120.0770 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.1730 12.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.3980 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.5280 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5640 120.7870 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 119.7030 10.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 119.9930 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8610 121.3160 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6040 121.8120 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 123.1170 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8760 124.0490 10.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.5100 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 122.3740 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 122.0690 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.5590 13.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.1040 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.0850 14.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0250 15.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 120.0710 13.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5100 119.2860 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 119.4380 7.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3100 118.7150 6.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5000 118.2520 8.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1761) 52_2H42_II260802140919497900457b > (1761) CC(C)CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)O > (1761) -13.5 > (1761) 409.49 > (1761) 3.21 > (1761) 114.8 > (1761) 0.596 > (1761) 0 > (1761) 17 > (1761) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901058b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.5380 124.4400 4.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3160 122.9770 4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0210 122.7690 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4660 123.8020 6.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2580 123.6150 6.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5780 122.3910 6.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2640 122.1880 7.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 120.8270 8.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 119.7320 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.5930 9.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 120.3750 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6950 120.1580 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.1330 11.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3360 11.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9180 120.5800 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 120.7460 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 119.5900 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 119.7860 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7000 121.0820 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 121.4850 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 122.8060 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5160 123.6710 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 123.2960 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 122.2060 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 122.0010 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 120.3510 12.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 119.7950 14.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.8020 14.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.6440 15.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.9250 13.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1350 121.3610 6.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3430 121.5470 5.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1762) 52_2H42_II260802140919497901058b > (1762) CCc1ccc(CN(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1 > (1762) -13.5 > (1762) 428.5 > (1762) 3.51 > (1762) 97.8 > (1762) 0.505 > (1762) 0 > (1762) 12 > (1762) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901327a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5740 121.7510 7.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5970 120.8150 5.8930 S 0 0 0 0 0 0 0 0 0 0 0 0 33.7440 121.4430 4.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 119.4130 6.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 121.0850 6.4350 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7470 122.3290 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 122.0430 8.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.5490 8.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0700 120.3290 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.1500 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.9580 11.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0770 119.9580 12.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.1490 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.3380 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7320 120.5380 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 119.4090 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.6440 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 120.9540 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 121.3970 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 122.7110 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9490 123.6040 10.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 123.1640 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 122.0540 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.8080 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.1120 13.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3670 120.2420 14.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.8080 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 119.5880 15.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7410 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3850 119.9220 7.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 2 0 5 2 1 1 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1763) 52_2H42_II260802140919497901327a > (1763) CS(=O)(=O)C1CCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1763) -13.5 > (1763) 427.49 > (1763) 1.99 > (1763) 128.7 > (1763) 0.654 > (1763) 0 > (1763) 13 > (1763) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497901493b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 32.2140 123.5300 7.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1440 122.8460 7.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1140 121.6070 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3000 121.6170 5.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 121.4910 5.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0910 120.4420 7.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0600 120.3200 8.0980 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2830 119.0470 7.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6760 120.2010 9.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 119.8950 9.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 119.7610 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9160 119.9340 12.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5510 120.2310 11.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.3520 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4640 120.6490 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4540 119.5870 10.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 119.9100 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 121.2460 10.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5290 121.7700 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 123.0730 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8530 124.0290 10.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 123.4360 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 122.2820 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0850 121.9440 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 120.3580 13.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 120.5240 14.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.0010 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8390 15.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 119.7810 13.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1764) 52_2H42_II260802140919497901493b > (1764) C=CC(C)(C)OC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1764) -13.5 > (1764) 393.45 > (1764) 3.35 > (1764) 103.8 > (1764) 0.644 > (1764) 0 > (1764) 14 > (1764) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901493c RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.5080 124.0480 7.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1060 122.8070 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 121.6410 6.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4460 121.9890 6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 121.2490 5.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6010 120.4690 7.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.5500 8.3210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5450 119.4340 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 120.3400 9.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 120.0590 9.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 119.8460 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 119.9120 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.1800 12.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.3820 10.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 120.6460 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7750 119.5620 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 119.8560 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.1830 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8160 121.6790 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 122.9860 10.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0980 123.9220 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 123.3790 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 122.2400 10.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 121.9320 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.2030 13.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.2920 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 119.7940 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5630 15.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.6800 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1765) 52_2H42_II260802140919497901493c > (1765) C=CC(C)(C)OC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1765) -13.5 > (1765) 393.45 > (1765) 3.35 > (1765) 103.8 > (1765) 0.644 > (1765) 0 > (1765) 13 > (1765) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497901714a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.7050 121.8010 5.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4340 121.4590 6.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5150 121.5960 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2290 120.2890 8.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 119.1060 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 120.2170 9.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1950 119.9710 9.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 119.9150 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 120.1010 12.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6190 120.3530 11.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.4200 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.7100 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5750 119.6390 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 119.9550 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 121.2920 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 121.8110 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 123.1150 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9470 124.0680 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.4900 10.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 122.3390 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 122.0070 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 120.5950 13.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.1890 14.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 120.1530 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.1440 15.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 120.0590 13.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 122.3170 6.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0240 123.5280 5.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2960 123.8350 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6170 122.7950 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6250 121.8690 7.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M END > (1766) 52_2H42_II260802140919497901714a > (1766) CC(CN(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccco1 > (1766) -13.5 > (1766) 418.46 > (1766) 3.14 > (1766) 110.9 > (1766) 0.512 > (1766) 0 > (1766) 15 > (1766) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497903575a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.2970 119.8200 5.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5940 120.7110 6.9710 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9870 122.1470 6.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 122.3260 6.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4410 121.4000 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8370 122.0250 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9320 123.2570 7.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7220 124.0210 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8490 123.7980 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.6310 8.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4790 119.4850 7.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.4840 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 120.2530 9.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 120.0880 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.1300 12.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7440 120.3410 11.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.5220 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 120.7510 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.6420 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 119.9000 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.2160 10.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 121.6820 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 122.9960 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9250 123.9090 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 123.4150 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 122.2910 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 122.0170 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.4460 13.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 119.8780 14.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.9150 14.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8290 15.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.9850 13.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 9 4 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (1767) 52_2H42_II260802140919497903575a > (1767) CC(C[NH+]1CCOCC1)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1767) -13.5 > (1767) 437.52 > (1767) 0.96 > (1767) 108.2 > (1767) 0.549 > (1767) 1 > (1767) 15 > (1767) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497904068b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0580 123.9640 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9570 123.0180 10.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 123.3960 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.2460 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1960 121.9310 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 120.6430 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.4070 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 120.2740 9.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2960 120.3220 8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2390 119.8090 7.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2170 120.5220 6.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2760 122.0040 6.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 122.4770 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4740 121.3850 5.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4530 121.0690 6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4950 120.1960 6.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5120 120.2260 5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2510 120.1020 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 120.0450 11.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0300 120.1560 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.3350 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.5070 13.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1510 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 120.1620 14.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1580 16.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 120.1180 13.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 119.5600 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 119.8630 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 121.1970 10.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 121.7140 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 1 15 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 M CHG 1 10 1 M END > (1768) 52_2H42_II260802140919497904068b > (1768) Nc1nc2cc(-c3c(C[NH2+]C4C=CC(CO)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1768) -13.5 > (1768) 407.45 > (1768) 0.31 > (1768) 131.4 > (1768) 0.45 > (1768) 1 > (1768) 15 > (1768) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497904324a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.2600 118.5570 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4680 119.1270 6.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2470 120.3170 7.7660 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8310 120.1670 9.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2050 119.8860 9.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 119.7670 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 119.9220 11.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.2000 11.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0450 120.3280 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5970 120.6320 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5970 119.5920 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2970 119.9250 9.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.2510 10.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6710 121.7840 10.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 123.0640 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 124.0180 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 123.4150 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.2690 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2140 121.9200 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.4130 12.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 119.9620 13.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 119.8880 14.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8290 15.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 119.8220 12.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 121.5290 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4160 122.6450 7.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 123.4440 6.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 122.4910 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 121.1520 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 9 4 1 0 19 10 2 0 29 25 1 0 24 7 1 0 18 13 1 0 M END > (1769) 52_2H42_II260802140919497904324a > (1769) COC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC1 > (1769) -13.5 > (1769) 393.45 > (1769) 3.19 > (1769) 103.8 > (1769) 0.705 > (1769) 0 > (1769) 15 > (1769) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905010a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.0650 123.0620 5.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2730 122.5430 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2680 123.4720 7.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8730 121.1300 6.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 122.5440 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 121.3890 7.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 121.1760 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6380 120.0500 6.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 119.5430 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.3730 8.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1940 120.2360 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.9540 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 119.7860 11.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 119.8930 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 120.1610 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.3310 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8670 120.5780 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9070 119.4840 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 119.7650 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 121.0900 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 121.5790 10.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1340 122.8890 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1900 123.8180 10.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 123.2950 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.1570 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 121.8620 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.2100 13.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.3420 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.8470 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.6460 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 119.6980 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1770) 52_2H42_II260802140919497905010a > (1770) CC(C)(C)Cn1cncc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1770) -13.5 > (1770) 417.47 > (1770) 3.22 > (1770) 112.4 > (1770) 0.529 > (1770) 0 > (1770) 13 > (1770) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497905334a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 29.3160 117.6310 6.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2670 119.1380 6.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1380 119.5030 7.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 119.7310 7.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2830 120.5310 5.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3900 121.6650 5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 122.6820 6.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2830 122.0060 7.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3270 121.3300 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.8020 8.1990 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9140 120.5810 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.3480 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 120.0960 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.0570 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.2800 12.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.5540 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 120.8100 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6690 119.7450 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 120.0490 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 121.3690 10.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 121.8640 10.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 123.1500 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0260 124.0700 10.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 123.5300 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.4110 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2630 122.1010 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.3080 13.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 119.7230 14.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.7000 14.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.5260 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.8240 13.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 1 6 7 1 0 8 7 1 6 8 9 1 0 8 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 9 5 1 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (1771) 52_2H42_II260802140919497905334a > (1771) C[NH+](C)C1C2CCC(C2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1771) -13.5 > (1771) 419.51 > (1771) 1.34 > (1771) 99.0 > (1771) 0.595 > (1771) 1 > (1771) 15 > (1771) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497905618b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.8140 122.5580 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7030 121.3740 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3650 120.9940 5.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4130 120.1570 7.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.5020 8.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.3860 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 120.1410 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 119.9880 11.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0570 12.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.2800 12.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 120.4450 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6410 120.6960 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6590 119.6060 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.8880 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 121.2110 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6900 121.6980 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 123.0060 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9590 123.9340 10.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1970 123.4070 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8470 122.2750 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 121.9770 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.4010 13.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 119.9100 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 119.8960 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.8050 15.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 119.9210 13.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1230 121.7680 6.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 33.6430 122.8420 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0020 122.8140 7.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2130 121.6910 6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0770 121.0530 6.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 11 6 1 0 21 12 2 0 31 27 1 0 26 9 1 0 20 15 1 0 M END > (1772) 52_2H42_II260802140919497905618b > (1772) CC(C)(COc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cccn1 > (1772) -13.5 > (1772) 419.45 > (1772) 2.32 > (1772) 121.6 > (1772) 0.509 > (1772) 0 > (1772) 12 > (1772) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497906178b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.9590 123.6870 9.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 122.8150 10.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 123.2800 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 122.1910 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3040 121.9670 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.7170 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.5410 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1140 120.6530 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.9900 8.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 119.8790 7.4870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3470 118.6640 8.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 119.6740 7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4950 119.5080 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9330 119.3130 6.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8000 119.7720 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4430 121.1500 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5560 122.0940 6.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 121.5530 5.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3260 120.0250 5.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 120.4590 10.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9930 120.1650 11.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.0680 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.2560 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.1230 13.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1200 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.7100 14.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 119.4110 15.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7570 13.7380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8370 119.5850 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 119.7980 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 121.0890 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 121.5060 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 10 12 1 0 12 13 3 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (1773) 52_2H42_II260802140919497906178b > (1773) Nc1nc2cc(-c3c(CC(O)C#CC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1773) -13.5 > (1773) 431.5 > (1773) 2.8 > (1773) 114.8 > (1773) 0.55 > (1773) 0 > (1773) 12 > (1773) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497906615a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.9470 123.4530 7.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2490 122.0600 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2480 121.8250 6.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2590 120.4820 5.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2380 119.8670 5.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 119.8770 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 118.1830 6.6230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 120.8580 7.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 120.7250 8.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0080 120.4980 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.2330 9.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 119.9950 11.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 119.9990 12.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.2250 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1730 120.4640 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.6330 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 119.4820 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.6870 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9750 120.9870 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6900 121.3990 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 122.7180 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8070 123.5880 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 123.2010 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 122.1070 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.8930 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.1540 13.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.2780 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 119.7970 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.5400 15.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 119.7370 13.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1774) 52_2H42_II260802140919497906615a > (1774) Cc1nn(C)c(Cl)c1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1774) -13.5 > (1774) 423.86 > (1774) 2.6 > (1774) 112.4 > (1774) 0.523 > (1774) 0 > (1774) 12 > (1774) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907023a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.8290 123.5580 10.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 122.6870 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 123.1660 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 122.0750 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 121.8620 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 120.6070 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2050 120.4400 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0470 120.4070 9.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.5230 8.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5540 121.2590 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 122.6410 7.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 123.2770 6.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3860 122.6240 5.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2190 121.2870 5.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3320 120.6350 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1660 121.2910 7.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 120.8700 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9600 119.4110 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 119.1460 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.2110 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 120.0870 10.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 120.1330 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.3050 11.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.4080 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 119.9160 14.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 119.9730 14.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9100 15.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 120.0290 13.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.4630 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.6660 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 120.9610 10.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 121.3690 10.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 9 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 15 10 1 0 M END > (1775) 52_2H42_II260802140919497907023a > (1775) Nc1nc2cc(-c3c(C4(c5ccnnc5)CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1775) -13.5 > (1775) 427.47 > (1775) 2.96 > (1775) 120.3 > (1775) 0.516 > (1775) 0 > (1775) 13 > (1775) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497907294a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9500 121.7260 5.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0700 121.6190 6.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5210 122.9760 7.2670 N 0 0 1 0 0 0 0 0 0 0 0 0 33.4800 123.9060 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 122.8860 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 121.7780 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7880 121.9020 6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.9070 5.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6740 119.7750 6.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 119.6470 7.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9330 120.6410 8.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3370 120.4430 9.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 119.9520 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 119.7160 11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 119.9530 12.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.4340 12.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4610 120.6880 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0900 121.2140 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 122.6440 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4930 123.0450 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 122.1020 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1530 122.2850 10.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 121.0440 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4190 120.6970 9.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6370 120.0600 9.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 120.7360 10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1090 120.3120 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.7340 13.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3630 120.1510 14.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 119.8630 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2410 119.7010 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.7310 13.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 3 1 M END > (1776) 52_2H42_II260802140919497907294a > (1776) CC[NH+](C)Cc1ccccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1776) -13.5 > (1776) 429.5 > (1776) 2.01 > (1776) 99.0 > (1776) 0.451 > (1776) 1 > (1776) 12 > (1776) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497907411a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.1520 122.1380 6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1850 121.5280 7.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5560 120.4040 8.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 120.3430 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1550 10.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 120.1000 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1340 120.2190 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7580 120.3950 12.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.4600 11.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 120.6600 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 119.5440 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 119.7860 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.0920 10.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 121.5470 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 122.8570 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9620 123.7590 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 123.2910 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 122.1760 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 121.9190 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.5680 13.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1780 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 120.2180 14.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.2210 16.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 120.1840 13.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 120.9470 6.7640 N 0 0 1 0 0 0 0 0 0 0 0 0 31.9560 120.2940 5.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5250 121.9110 6.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6070 123.1850 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4830 122.0230 7.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 6 25 27 1 0 27 28 1 0 28 29 1 0 9 4 1 0 19 10 2 0 29 27 1 0 24 7 1 0 18 13 1 0 M CHG 1 25 1 M END > (1777) 52_2H42_II260802140919497907411a > (1777) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)C1CC1 > (1777) -13.5 > (1777) 393.47 > (1777) 0.92 > (1777) 99.0 > (1777) 0.599 > (1777) 1 > (1777) 15 > (1777) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497909081a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.8950 123.8420 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 122.9280 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 123.3460 10.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.2230 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2170 121.9510 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 120.6890 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.4610 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.3530 9.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.4140 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1510 119.4330 7.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2520 118.3820 6.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6260 120.1620 6.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 121.3240 6.3920 C 0 0 2 0 0 0 0 0 0 0 0 0 33.0480 122.0540 5.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3820 122.7900 5.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6690 123.1040 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6880 121.8520 7.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7920 120.8020 7.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3470 120.1630 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8910 120.0870 11.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 120.1880 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.3720 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8390 120.5320 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.0890 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8570 120.1370 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 120.1220 15.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.1300 13.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 119.5830 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 119.8400 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 121.1510 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 121.6200 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M CHG 1 18 1 M END > (1778) 52_2H42_II260802140919497909081a > (1778) Nc1nc2cc(-c3c(CC(O)CC4CCCC[NH2+]4)ccc4c3OCC(=O)N4)ccn2n1 > (1778) -13.5 > (1778) 423.5 > (1778) 0.72 > (1778) 131.4 > (1778) 0.478 > (1778) 1 > (1778) 13 > (1778) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497909179b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.8860 121.9050 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 121.6720 7.4560 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3900 122.1840 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 121.4220 5.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3160 121.9590 5.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7830 123.1860 5.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 123.9130 6.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 123.4640 7.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.2040 7.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9960 119.3420 7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8800 120.1610 9.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 119.9290 9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 119.8830 10.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0730 120.0590 11.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.2870 11.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.3410 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6350 120.6030 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6510 119.5160 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.8090 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 121.1410 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.6400 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 122.9490 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9520 123.8860 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1910 123.3430 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.2010 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 121.8920 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.5220 12.9210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.1440 14.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 120.1240 14.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 120.1280 15.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 120.0310 13.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 1 1 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 3 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1779) 52_2H42_II260802140919497909179b > (1779) CC(c1ccncc1)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1779) -13.5 > (1779) 414.47 > (1779) 3.61 > (1779) 107.4 > (1779) 0.528 > (1779) 0 > (1779) 14 > (1779) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979100510c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.7320 123.5340 10.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 122.6640 10.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 123.1380 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 122.0430 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0730 121.8310 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5660 120.5720 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.4070 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.3210 9.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 120.4170 8.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7670 119.5460 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.1140 5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 121.6100 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 121.8110 7.6300 N 0 0 2 0 0 0 0 0 0 0 0 0 31.1340 122.8690 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 122.9020 7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4400 123.3700 8.1310 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 123.7300 6.2830 F 0 0 0 0 0 0 0 0 0 0 0 0 32.7820 121.6780 6.9010 F 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 120.1720 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 120.1010 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0290 120.1740 12.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.3240 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.4580 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.0890 14.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1290 14.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.1140 15.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 120.1240 13.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.4220 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 119.6310 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8400 120.9300 10.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 121.3470 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 9 1 0 27 21 1 0 M CHG 1 13 1 M END > (1780) 52_2H42_II2608021409194979100510c > (1780) Nc1nc2cc(-c3c(C4CCC[NH+]4CC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1780) -13.5 > (1780) 433.41 > (1780) 1.59 > (1780) 99.0 > (1780) 0.583 > (1780) 1 > (1780) 16 > (1780) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101241a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8990 123.8560 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 122.9510 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 123.3850 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8240 122.2680 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2170 122.0020 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.7290 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 120.5070 11.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.3890 9.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.5110 8.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 121.6890 7.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4090 121.3790 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 122.3470 5.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9630 123.3950 6.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2470 123.8200 5.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 122.6820 5.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7220 121.6610 5.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.1530 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8790 120.0440 11.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.1530 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6910 120.3770 12.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.5290 13.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.1080 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 120.0780 14.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.0180 15.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 120.0560 13.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7020 119.6180 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 119.8710 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 121.1850 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6790 121.6440 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (1781) 52_2H42_II2608021409194979101241a > (1781) Nc1nc2cc(-c3c(CCCC4CCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (1781) -13.5 > (1781) 393.45 > (1781) 2.67 > (1781) 103.8 > (1781) 0.691 > (1781) 0 > (1781) 14 > (1781) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979101633c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.4370 122.4130 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1090 121.5400 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1770 121.0500 5.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9470 120.2110 4.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6480 119.8510 4.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 120.3310 5.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7750 121.1730 6.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5620 121.6230 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.4810 7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3200 120.2500 9.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6380 119.7990 9.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1280 119.5640 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.7660 12.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.2120 11.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4710 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0940 120.9540 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 122.3690 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4550 122.7460 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 121.7950 10.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1520 121.9680 9.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7410 120.7370 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4830 120.3830 9.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 119.7690 9.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 120.4440 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1420 120.0400 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.4630 12.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 119.9200 14.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 119.6430 14.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.4650 15.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 119.5380 13.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6980 122.9540 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 122.8760 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 7 2 1 0 32 8 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1782) 52_2H42_II2608021409194979101633c > (1782) Cc1ccccc1C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1782) -13.5 > (1782) 425.49 > (1782) 3.89 > (1782) 94.5 > (1782) 0.517 > (1782) 0 > (1782) 11 > (1782) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102059a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.0580 123.9730 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 123.0360 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 123.4290 10.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9360 122.2860 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 121.9760 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7300 120.6860 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1820 120.4190 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 120.2110 9.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.2700 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2880 119.4330 7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7060 120.1650 5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 121.0030 6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 122.3550 5.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0120 123.1560 5.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1490 122.5460 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1930 121.2000 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1020 120.4040 6.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.9390 9.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 119.8830 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.0800 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.3410 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9160 120.5800 13.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.1930 14.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 120.1360 14.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1210 15.8270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6820 120.0340 13.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.6010 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.8970 10.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.2280 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.7270 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (1783) 52_2H42_II2608021409194979102059a > (1783) Nc1nc2cc(-c3c(CCCc4cnccn4)ccc4c3OCC(=O)N4)ccn2n1 > (1783) -13.5 > (1783) 401.43 > (1783) 2.27 > (1783) 120.3 > (1783) 0.526 > (1783) 0 > (1783) 14 > (1783) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979102682a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2270 125.5740 4.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0270 124.5660 5.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1120 123.8170 5.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9420 122.8530 6.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1110 122.0400 7.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6590 122.6140 7.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5550 123.3460 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 123.1350 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 121.7510 7.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 121.1900 8.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 120.8540 9.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 120.4520 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9620 120.1060 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 120.1450 12.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7800 120.5380 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2900 120.9050 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8860 121.3560 10.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 122.6900 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1360 123.0120 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 122.0750 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.1650 10.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 120.9590 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3100 120.5450 9.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5730 120.0870 9.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 120.8020 9.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 120.4750 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9170 120.6430 13.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 120.0050 14.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 119.7710 14.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.5080 15.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.8140 13.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7510 124.3220 5.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 7 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (1784) 52_2H42_II2608021409194979102682a > (1784) Cc1cc(C)cc(C[NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c1 > (1784) -13.5 > (1784) 429.5 > (1784) 2.19 > (1784) 111.2 > (1784) 0.45 > (1784) 1 > (1784) 12 > (1784) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979103253a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.1960 123.4380 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 122.0020 7.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 122.0310 5.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 121.0020 8.1730 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8480 120.6490 9.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.3290 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 120.0220 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 120.0090 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.3000 11.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.6190 10.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 120.8960 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6000 119.8370 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 120.1500 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 121.4760 10.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 121.9980 10.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 123.2880 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 124.2350 10.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 123.6570 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 122.5090 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 122.1770 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.3400 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 119.6970 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 119.6060 14.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.3850 15.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.7220 13.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 119.7760 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 118.8710 6.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 117.9970 6.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 118.3010 6.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 119.4370 7.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3620 120.1200 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M END > (1785) 52_2H42_II2608021409194979103253a > (1785) CC(C)C(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ncnn1C > (1785) -13.5 > (1785) 418.46 > (1785) 2.23 > (1785) 125.2 > (1785) 0.52 > (1785) 0 > (1785) 16 > (1785) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979103952b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.3790 122.0260 6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 121.7900 7.2290 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1380 122.7920 8.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.4120 7.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.2310 9.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 120.0360 9.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 119.8470 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 119.8780 11.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 120.0980 11.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.2710 10.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5390 120.5490 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5510 119.4670 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 119.7650 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 121.0970 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5830 121.5990 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 122.9060 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8580 123.8450 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 123.2950 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.1530 10.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 121.8390 10.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.1090 12.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.2340 14.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.7740 14.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 119.5640 15.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 119.6730 13.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 121.9910 6.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 123.0970 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9390 123.0130 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 121.6110 5.4940 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 121.1120 5.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 2 0 25 8 1 0 19 14 1 0 M END > (1786) 52_2H42_II2608021409194979103952b > (1786) CC(O)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccsc1 > (1786) -13.5 > (1786) 421.48 > (1786) 2.82 > (1786) 114.8 > (1786) 0.467 > (1786) 0 > (1786) 12 > (1786) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979104997b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 32.0570 122.9160 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2070 121.4660 7.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0410 120.8760 8.2580 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3130 119.7000 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9330 120.0030 7.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 119.1060 7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 119.8570 6.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2500 119.3190 6.3820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27.2430 121.1920 6.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5410 121.2880 7.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4740 120.5480 9.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 120.0930 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2100 119.7890 11.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.9250 12.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.3780 12.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.7060 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2030 121.1920 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8870 122.6210 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6100 123.0060 10.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 122.0480 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 122.2300 10.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 120.9850 10.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5380 120.6320 10.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7420 120.0050 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 120.6810 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 120.2690 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.5750 13.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 119.9650 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.6760 14.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.4380 15.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.6300 13.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1787) 52_2H42_II2608021409194979104997b > (1787) CCC(Cn1cc(Cl)cn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1787) -13.5 > (1787) 437.89 > (1787) 3.35 > (1787) 112.4 > (1787) 0.495 > (1787) 0 > (1787) 9 > (1787) A:H613;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105189a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.5850 121.2190 4.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1900 120.0730 5.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1010 120.0790 6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 120.1590 5.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6020 120.8360 6.8710 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0010 122.1800 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6520 121.6040 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.3900 7.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8050 119.0390 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 120.3280 9.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 120.0270 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8540 119.9570 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0360 120.1580 11.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.4170 11.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4950 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.7210 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 119.6240 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 119.8890 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 121.1990 10.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.6620 10.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 122.9590 10.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8800 123.8610 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 123.3790 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8210 122.2660 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 121.9960 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8340 120.6510 12.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3170 120.2620 14.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 120.2090 14.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 120.1990 15.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.1080 13.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (1788) 52_2H42_II2608021409194979105189a > (1788) CC(C)C[NH+]1CCC1(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1788) -13.5 > (1788) 407.5 > (1788) 1.47 > (1788) 99.0 > (1788) 0.608 > (1788) 1 > (1788) 13 > (1788) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105285a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9970 122.3560 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3700 122.9670 6.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4650 123.0470 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9110 124.4070 5.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1960 122.1170 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 122.1140 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5910 121.0990 7.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5800 120.4900 8.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 120.2850 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.0110 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9200 119.8430 11.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9440 12.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7060 120.2130 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3850 11.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 120.6580 11.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5940 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 119.9110 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.2450 10.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.7640 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0620 123.0620 10.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1410 124.0140 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 123.4330 10.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 122.2830 10.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 121.9500 10.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8450 120.3770 13.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 119.8870 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.8120 15.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.7110 16.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.7980 13.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 120.5550 6.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 121.1850 5.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 1 0 31 5 2 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1789) 52_2H42_II2608021409194979105285a > (1789) CC(C)(C)c1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)on1 > (1789) -13.5 > (1789) 418.46 > (1789) 3.19 > (1789) 120.6 > (1789) 0.524 > (1789) 0 > (1789) 14 > (1789) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105296b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0460 123.9160 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 122.9940 10.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 123.4010 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 122.2720 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 121.9820 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 120.7010 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.4570 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0810 120.4040 9.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.5760 8.0990 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3120 119.7820 7.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5390 120.8120 5.9130 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8260 122.0760 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 122.0030 7.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5170 122.0170 6.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3780 123.2790 5.8330 F 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 121.5760 6.6410 F 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 121.1370 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.1910 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9910 120.0370 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 120.0870 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.2950 11.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.4110 13.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 119.9280 14.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 119.9210 14.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8310 15.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7140 119.9530 13.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.6090 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 119.8870 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 121.2060 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 121.6870 10.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 14 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 26 20 1 0 17 11 1 0 M END > (1790) 52_2H42_II2608021409194979105296b > (1790) Nc1nc2cc(-c3c(C4CC5CC4C(F)(F)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1790) -13.5 > (1790) 411.41 > (1790) 3.46 > (1790) 94.5 > (1790) 0.674 > (1790) 0 > (1790) 14 > (1790) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979105424b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.2300 124.1030 10.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1240 123.1290 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 123.4730 10.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 122.3070 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 121.9440 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7280 120.6380 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.3100 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 120.0550 10.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.1270 8.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4990 120.8710 7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 122.2030 8.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 123.2610 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3040 123.9190 6.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5270 123.4550 6.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6760 122.7490 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8770 123.5380 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3870 124.0870 5.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9290 124.4190 5.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 119.7560 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.6980 11.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 119.9320 12.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.2340 12.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.5150 13.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.1670 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 120.0400 15.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 120.0210 16.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.8840 13.9470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.5920 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 119.9380 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0720 121.2850 10.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 121.8310 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 14 1 0 27 21 1 0 M END > (1791) 52_2H42_II2608021409194979105424b > (1791) Nc1nc2cc(-c3c(CCCC(=O)N4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1791) -13.5 > (1791) 420.47 > (1791) 2.25 > (1791) 114.9 > (1791) 0.654 > (1791) 0 > (1791) 16 > (1791) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979105441a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.6050 123.6130 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6140 122.2850 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 121.7110 7.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.2280 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.1580 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 119.8830 10.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 119.8200 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 120.0370 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 120.3270 12.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.3960 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 120.7500 11.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4690 119.7560 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 120.1250 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8590 121.4440 10.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 122.0120 10.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9380 123.2630 10.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0570 124.2340 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 123.5650 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 122.4140 10.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1970 122.0220 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.6210 13.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3490 120.2110 14.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.1270 14.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.1160 15.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 119.9950 13.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 119.4480 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3750 118.8740 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 119.1990 7.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 28 4 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1792) 52_2H42_II2608021409194979105441a > (1792) CCCC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (1792) -13.5 > (1792) 377.45 > (1792) 3.53 > (1792) 94.5 > (1792) 0.725 > (1792) 0 > (1792) 15 > (1792) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106394b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4640 120.3480 9.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 120.7290 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 119.7670 9.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 120.4670 10.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1330 120.0840 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1000 121.0250 10.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.5660 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3530 120.3250 9.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.5200 8.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 119.3600 7.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 119.7320 5.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 121.2460 5.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 121.5040 7.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3230 122.9550 7.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 123.9170 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7200 123.5700 7.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2400 124.3580 8.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9460 122.0960 7.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 121.1910 6.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.8400 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1230 119.6390 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 119.8930 12.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9870 120.3470 11.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 120.6400 12.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5290 120.1110 14.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 119.8450 14.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.7050 15.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7910 119.7020 13.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 122.4490 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4550 122.8090 10.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 121.8290 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 121.9840 9.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 19 13 1 0 M END > (1793) 52_2H42_II2608021409194979106394b > (1793) Nc1nc2cc(-c3c(N4CCCC45CCC(O)CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1793) -13.5 > (1793) 434.5 > (1793) 2.58 > (1793) 118.0 > (1793) 0.567 > (1793) 0 > (1793) 13 > (1793) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106684a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3160 123.8800 7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 122.7460 6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5410 121.4510 6.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.7330 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0770 120.4680 9.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 120.2700 9.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 120.0300 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.0080 11.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2300 11.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 120.4670 10.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.7220 10.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.6570 9.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 119.9390 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 121.2380 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7990 121.7210 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9810 123.0050 10.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0180 123.9190 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 123.3900 10.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 122.2760 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 121.9770 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.1780 12.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4740 120.2840 14.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9050 119.8000 14.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.5360 15.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.7450 13.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.7360 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.5530 5.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3110 121.6760 5.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7920 121.5180 4.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8900 122.9610 5.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9630 123.9320 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1794) 52_2H42_II2608021409194979106684a > (1794) Cc1c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(=O)n(C)n1C > (1794) -13.5 > (1794) 419.45 > (1794) 1.25 > (1794) 121.5 > (1794) 0.515 > (1794) 0 > (1794) 13 > (1794) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979106739a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1760 123.8860 10.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 122.9410 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 123.3190 10.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9870 122.1710 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 121.8540 10.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.5640 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2160 120.3020 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.1720 9.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.2880 8.4640 N 0 0 1 0 0 0 0 0 0 0 0 0 30.2010 121.6890 7.9530 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1740 121.5130 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6790 120.6450 5.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 119.3390 6.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1120 119.4240 7.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 32.4060 120.0280 6.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 121.5010 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 122.0030 5.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4660 122.3740 7.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9350 10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.8120 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 119.9320 12.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.1790 12.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8730 120.2690 13.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.3910 14.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 119.9400 14.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.7740 15.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7810 13.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 119.4850 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.7880 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 121.1210 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 121.6330 10.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 14 9 1 0 27 21 1 0 18 10 1 0 M CHG 1 9 1 M END > (1795) 52_2H42_II2608021409194979106739a > (1795) Nc1nc2cc(-c3c([NH+]4C5COCC4CC(=O)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1795) -13.5 > (1795) 421.44 > (1795) -0.04 > (1795) 125.3 > (1795) 0.53 > (1795) 1 > (1795) 14 > (1795) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979107868a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.2000 124.0980 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0920 123.1460 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.5050 10.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 122.3570 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 122.0180 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.7190 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 120.4120 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9850 120.2080 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.3050 8.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1460 119.4650 7.4860 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3220 120.3620 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8160 121.7980 7.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 121.6630 7.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3590 121.5710 6.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7260 120.4800 5.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 119.1940 6.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.9670 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 119.8960 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 120.0720 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.3290 12.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8930 120.5650 13.4650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.2390 14.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9140 120.1380 14.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1120 16.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 120.0180 13.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6940 119.6620 10.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 119.9880 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.3240 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 121.8500 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 1 0 25 19 1 0 16 10 1 0 M CHG 1 15 1 M END > (1796) 52_2H42_II2608021409194979107868a > (1796) Nc1nc2cc(-c3c(C4C5CCC4C[NH2+]C5)ccc4c3OCC(=O)N4)ccn2n1 > (1796) -13.5 > (1796) 391.46 > (1796) 1.0 > (1796) 111.1 > (1796) 0.603 > (1796) 1 > (1796) 16 > (1796) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979108227b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 30.8710 123.7030 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6050 122.4450 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 122.6300 6.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 121.2260 7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.8220 8.6350 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4040 119.6940 8.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9890 120.0950 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 119.4810 8.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 120.9820 6.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8910 120.5510 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 120.1620 10.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8220 119.8820 11.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.9690 12.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.3380 12.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.6340 11.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 120.9720 11.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.9960 11.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 120.3470 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9970 121.6360 11.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 122.1810 11.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 123.4180 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1270 124.3570 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 123.7190 10.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9440 122.5970 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 122.2260 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.4840 13.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 119.7860 14.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.6470 14.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.4400 16.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.6980 13.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 -1 M END > (1797) 52_2H42_II2608021409194979108227b > (1797) CC(C)=CC(CC(=O)[O-])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1797) -13.5 > (1797) 406.42 > (1797) 1.5 > (1797) 134.7 > (1797) 0.613 > (1797) -1 > (1797) 14 > (1797) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979108713b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.1700 125.4700 5.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0590 124.3870 5.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9770 123.0750 6.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8300 123.0110 7.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4480 122.6570 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0000 121.2260 7.0730 N 0 0 2 0 0 0 0 0 0 0 0 0 30.5310 120.5990 5.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0070 119.2600 6.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 119.5880 7.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0060 120.8050 8.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6380 120.5160 9.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9940 9.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 119.7290 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.9550 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.4390 11.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.7160 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5130 121.1930 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 122.5790 11.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.9690 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 122.0540 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5760 122.2540 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1660 121.0600 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9190 120.7480 9.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 120.0900 9.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 120.7220 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5480 120.2980 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.7090 13.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 120.1440 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 119.8300 14.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.6410 15.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4750 119.7060 13.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1798) 52_2H42_II2608021409194979108713b > (1798) C#CCCC[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1798) -13.5 > (1798) 417.49 > (1798) 1.44 > (1798) 99.0 > (1798) 0.431 > (1798) 1 > (1798) 17 > (1798) A:HOH86;A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979108763b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.6860 119.2060 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 119.8140 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 119.9220 7.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6020 120.6140 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 121.3180 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 122.5200 5.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8900 120.6170 6.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.7860 8.4210 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9780 120.5000 9.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.3470 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 120.1010 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 120.0300 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.1990 12.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4350 10.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.6260 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.4930 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.7170 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 121.0200 10.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6570 121.4480 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 122.7640 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 123.6480 10.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 123.2260 10.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 122.1240 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 121.8890 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7910 120.0940 13.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3770 120.2300 14.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.7850 14.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.5220 15.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 119.7670 13.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 6 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 7 -1 M END > (1799) 52_2H42_II2608021409194979108763b > (1799) C=C1C(CC(=O)[O-])C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1799) -13.5 > (1799) 390.38 > (1799) 0.72 > (1799) 134.7 > (1799) 0.627 > (1799) -1 > (1799) 12 > (1799) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979110669a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.0380 119.7090 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6710 120.9210 8.4940 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0290 120.5530 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 120.2950 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 120.0240 11.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.0230 12.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.2760 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.5300 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6930 120.6910 10.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 119.5240 10.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 119.7030 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 120.9950 10.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 121.3890 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 122.7120 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9190 123.5640 9.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 123.1980 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7790 122.1200 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 121.9290 11.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.2270 13.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4070 120.3160 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 119.7920 14.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.4950 16.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.7340 13.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 121.5410 7.6030 N 0 0 2 0 0 0 0 0 0 0 0 0 31.5290 123.0130 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 123.6630 6.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5000 122.7140 5.6550 N 0 0 1 0 0 0 0 0 0 0 0 0 34.8600 122.2620 6.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6340 121.5750 5.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.7350 6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 25 26 1 0 26 27 1 0 27 28 1 1 27 29 1 0 29 30 1 0 8 3 1 0 18 9 2 0 30 24 1 0 23 6 1 0 17 12 1 0 M CHG 2 24 1 27 1 M END > (1800) 52_2H42_II2608021409194979110669a > (1800) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CC[NH+](C)CC1 > (1800) -13.5 > (1800) 409.49 > (1800) -1.22 > (1800) 103.4 > (1800) 0.434 > (1800) 2 > (1800) 14 > (1800) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979111063a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.4530 123.8470 7.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6670 122.3370 7.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6850 121.9000 6.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8880 121.9540 6.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 121.5400 5.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1370 121.1320 4.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8090 121.0560 5.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 121.6630 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 121.6280 7.6440 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3250 120.2200 8.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9000 120.1150 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 119.8740 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 119.7550 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0600 119.8880 12.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.1470 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1010 120.2670 10.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.5510 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 119.4880 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3590 119.8080 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.1450 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.6760 10.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 122.9790 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0840 123.9380 10.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 123.3400 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8900 122.1820 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2580 121.8460 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2450 13.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.4140 14.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.9280 14.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 119.7640 15.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.7400 13.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (1801) 52_2H42_II2608021409194979111063a > (1801) CC1C(=O)N(C)CC[NH+]1Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1801) -13.5 > (1801) 422.47 > (1801) -0.45 > (1801) 119.3 > (1801) 0.526 > (1801) 1 > (1801) 14 > (1801) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497911120b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.8350 124.3790 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4420 124.0800 6.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0950 122.7230 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 122.2170 7.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8320 120.8690 7.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.2400 8.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 120.1280 9.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.9060 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 119.7990 11.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1730 119.9290 12.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8140 120.1620 12.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.2600 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8890 120.5250 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9490 119.4490 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 119.7380 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2110 121.0530 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 121.5450 10.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1330 122.8350 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1740 123.7590 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 123.2300 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0760 122.1050 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 121.8030 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.2480 13.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.4700 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 119.9970 14.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.8560 15.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.8010 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 120.0710 6.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3940 120.6410 5.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0850 119.7740 4.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7410 121.9380 5.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1802) 52_2H42_II260802140919497911120b > (1802) CNc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)nc(C)n1 > (1802) -13.5 > (1802) 416.45 > (1802) 2.04 > (1802) 132.3 > (1802) 0.46 > (1802) 0 > (1802) 12 > (1802) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979112829a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 32.5040 122.6520 6.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 121.4770 7.1020 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4050 120.3160 6.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1230 120.8980 5.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6150 121.8510 6.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 121.6790 7.8890 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4700 120.2690 8.5280 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0680 120.1960 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9710 10.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9700 119.9200 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 120.0910 12.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 120.3230 12.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.3870 11.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7800 120.6490 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 119.5640 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 119.8580 10.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 121.1870 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 121.6860 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1010 122.9900 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.9240 9.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 123.3820 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.2440 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.9380 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.5530 13.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.1940 14.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9340 120.1530 14.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1500 16.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 120.0560 13.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 119.3370 7.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 6 2 1 0 13 8 1 0 23 14 2 0 29 3 1 0 28 11 1 0 22 17 1 0 M CHG 1 2 1 M END > (1803) 52_2H42_II2608021409194979112829a > (1803) C[NH+]1C2CCC1C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1803) -13.5 > (1803) 391.46 > (1803) 0.84 > (1803) 99.0 > (1803) 0.601 > (1803) 1 > (1803) 16 > (1803) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979113356a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.9650 119.8110 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.9950 8.2400 C 0 0 2 0 0 0 0 0 0 0 0 0 31.8030 121.4060 7.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 122.7110 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1800 123.6220 7.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 122.9720 6.1890 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9710 124.2550 6.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5220 122.9700 6.9010 C 0 0 2 0 0 0 0 0 0 0 0 0 35.7050 122.3220 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2210 120.6490 9.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 120.3860 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1010 120.0580 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.9880 12.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 120.2300 12.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3520 120.5560 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8900 120.7670 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9590 119.6410 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6420 119.8810 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 121.1930 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 121.6350 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0520 122.9490 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 123.8450 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 123.3990 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0270 122.2890 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4250 122.0380 10.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.0960 13.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.1510 14.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 119.6390 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.3050 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 119.6410 13.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 6 4 1 1 6 7 1 0 7 8 1 0 8 9 1 6 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1804) 52_2H42_II2608021409194979113356a > (1804) CC(NC(=O)C1CC1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1804) -13.5 > (1804) 406.45 > (1804) 2.14 > (1804) 123.6 > (1804) 0.61 > (1804) 0 > (1804) 12 > (1804) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116861a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 24.1190 123.9160 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0510 122.9720 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 123.3590 10.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 122.2120 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 121.8940 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 120.6010 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 120.3280 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0480 120.1730 9.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5190 120.3370 8.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4660 120.7810 7.6370 C 0 0 2 0 0 0 0 0 0 0 0 0 30.9670 122.1260 7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 123.1220 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 123.3880 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 119.7790 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7860 119.8770 5.8540 F 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.0210 5.5280 F 0 0 0 0 0 0 0 0 0 0 0 0 31.4330 118.4990 6.8770 F 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.9530 10.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9560 119.8240 11.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.9470 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2020 12.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.2930 13.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.4890 14.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.9890 14.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8250 15.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.7950 13.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7730 119.5220 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 119.8250 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 121.1580 10.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.6660 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 11 1 0 26 20 1 0 M END > (1805) 52_2H42_II2608021409194979116861a > (1805) Nc1nc2cc(-c3c(OC(C4CC4)C(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1805) -13.5 > (1805) 419.36 > (1805) 3.03 > (1805) 103.8 > (1805) 0.674 > (1805) 0 > (1805) 15 > (1805) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979116883a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 34.2690 122.5560 7.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5050 123.5510 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 123.5120 7.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5840 122.2470 7.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4940 121.5630 7.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 122.0070 6.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2390 120.2190 7.9980 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6660 119.0870 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.1650 9.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2520 119.9930 9.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 119.9620 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0530 120.1050 11.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.2950 11.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 120.3390 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.5970 10.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 119.5030 10.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 119.7860 10.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 121.1120 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.6000 10.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 122.9090 10.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9020 123.8390 10.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 123.3150 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.1800 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1930 121.8840 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8660 120.5020 12.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.1560 14.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.1670 14.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 120.1800 15.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 120.0910 13.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1806) 52_2H42_II2608021409194979116883a > (1806) C=CCNC(=O)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1806) -13.5 > (1806) 392.42 > (1806) 1.72 > (1806) 123.6 > (1806) 0.568 > (1806) 0 > (1806) 14 > (1806) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117164c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9890 123.8860 10.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 122.9540 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 123.3570 10.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 122.2180 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 121.9160 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6800 120.6280 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.3690 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 120.2920 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3820 120.4370 8.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 119.3570 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 119.9870 6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 121.4060 6.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 32.5870 121.3760 6.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 121.2510 5.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6720 119.8600 4.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0890 119.4660 5.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6620 119.5880 3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 121.7380 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.0300 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 119.8670 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 119.9710 12.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2220 12.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.2820 13.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5080 120.4330 14.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 119.9500 14.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.7670 15.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 119.7930 13.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 119.5360 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 119.8230 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 121.1530 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 121.6440 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 17 15 1 0 M END > (1807) 52_2H42_II2608021409194979117164c > (1807) Nc1nc2cc(-c3c(N4CCC(OCC5CC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1807) -13.5 > (1807) 420.47 > (1807) 2.31 > (1807) 107.0 > (1807) 0.652 > (1807) 0 > (1807) 12 > (1807) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117545b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.9490 119.1620 4.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1620 120.2630 5.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2290 119.9170 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.8770 6.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3140 120.3780 7.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6270 120.2840 9.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.8940 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3260 119.7330 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.9360 12.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0890 120.3070 11.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6880 120.4910 10.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2900 120.9070 10.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 122.0360 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3630 122.3080 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 121.5180 9.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3180 121.5680 9.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1850 120.5690 8.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0440 120.1990 8.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 119.8450 8.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2170 120.4620 9.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5960 120.1950 9.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1590 120.5610 12.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.0640 14.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 119.8950 14.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.8000 15.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.7880 13.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6270 122.2370 6.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 123.3360 7.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5270 122.5820 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 121.6080 4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1030 122.0440 3.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9860 123.1690 4.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 30 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 32 1 M END > (1808) 52_2H42_II2608021409194979117545b > (1808) Cc1cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)cc1C[NH3+] > (1808) -13.5 > (1808) 429.5 > (1808) 2.26 > (1808) 122.2 > (1808) 0.459 > (1808) 1 > (1808) 10 > (1808) A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979117630b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8520 123.4170 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 122.5500 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 123.0340 10.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 121.9420 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.7310 10.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 120.4780 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 120.3210 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0550 120.2260 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6150 120.3780 8.3580 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6870 119.7250 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5730 120.0410 5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5370 121.5100 5.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 122.3320 6.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 121.8590 7.8790 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8130 121.9320 7.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 120.5160 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2600 119.6370 8.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 119.9200 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.7920 11.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.9560 12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.2130 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8960 120.2960 13.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.5400 14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9080 120.0360 14.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.8920 16.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8170 13.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 119.3240 10.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 119.5240 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 120.8210 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 121.2290 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 17 9 1 0 M END > (1809) 52_2H42_II2608021409194979117630b > (1809) Nc1nc2cc(-c3c(C45CCC=CC4CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1809) -13.5 > (1809) 401.47 > (1809) 3.7 > (1809) 94.5 > (1809) 0.639 > (1809) 0 > (1809) 16 > (1809) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979117992a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.0430 123.9010 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6220 122.4450 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6960 121.5110 7.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 122.1700 7.7510 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2790 123.0690 7.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 122.3300 6.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.9310 6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6740 120.7640 7.5000 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6440 120.3450 8.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4640 120.1100 8.3000 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0710 120.1860 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9540 10.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 119.7930 11.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 119.8900 12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.1480 12.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.3010 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 120.6060 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.5530 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 119.8790 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 121.2140 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 121.7420 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 123.0390 10.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.9980 10.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.4010 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 122.2470 10.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3680 121.9050 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8150 120.2100 13.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4150 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 119.8890 14.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.6950 16.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 119.7080 13.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1810) 52_2H42_II2608021409194979117992a > (1810) CC(C)C1OCCC1C(=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1810) -13.5 > (1810) 421.46 > (1810) 2.55 > (1810) 120.8 > (1810) 0.621 > (1810) 0 > (1810) 12 > (1810) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118379b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9380 124.4250 6.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6780 122.9670 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0740 122.1670 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5860 122.4520 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 121.2010 7.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0380 120.7350 6.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4670 119.6470 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5290 118.7230 6.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 119.3480 8.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.3590 8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 120.3040 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 120.1080 10.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 120.0550 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 120.1930 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8560 120.3920 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2990 120.4510 10.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8450 120.7040 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8750 119.6100 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5660 119.8940 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 121.2220 10.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 121.7110 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0960 123.0210 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1460 123.9500 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 123.4270 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.2900 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4260 121.9920 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0140 120.5980 13.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.2000 14.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 120.2160 14.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.2150 15.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 120.1620 13.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1811) 52_2H42_II2608021409194979118379b > (1811) CCCCc1nc(C)oc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1811) -13.5 > (1811) 418.46 > (1811) 3.62 > (1811) 120.6 > (1811) 0.508 > (1811) 0 > (1811) 15 > (1811) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979118379c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.7190 122.4530 6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3920 122.5850 7.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 122.4870 6.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 122.4560 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 121.0790 7.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5970 120.5250 6.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2440 119.3350 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 118.2840 6.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6620 119.0520 7.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.1820 8.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 120.1680 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2610 120.0230 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 120.0110 11.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 120.1400 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6610 120.2890 12.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0610 120.3060 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5940 120.5060 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6420 119.4170 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 119.6590 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 120.9390 10.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6060 121.3830 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7850 122.6550 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.5330 9.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.0860 10.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 121.9980 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1490 121.7440 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8470 120.4840 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.1260 14.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1970 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 120.2340 15.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 120.1500 13.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1812) 52_2H42_II2608021409194979118379c > (1812) CCCCc1nc(C)oc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1812) -13.5 > (1812) 418.46 > (1812) 3.62 > (1812) 120.6 > (1812) 0.508 > (1812) 0 > (1812) 14 > (1812) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979119345b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.5260 121.5610 6.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0660 121.7590 6.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2440 120.7060 6.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 121.2260 7.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.3390 7.0950 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1920 120.1330 5.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.7190 8.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 120.4910 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 120.0610 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 119.8420 11.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 120.0230 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.4270 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.6720 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 121.0730 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5810 122.4590 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2880 122.7750 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 121.7890 10.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0500 121.9010 10.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 120.6640 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4880 120.2570 9.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7140 119.7460 9.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 120.4630 10.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 120.1270 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.6440 13.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.1490 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.9050 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.7420 15.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7460 119.8130 13.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 122.5950 7.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 123.4140 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3630 122.9730 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9220 124.3450 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 1 0 29 30 1 0 29 31 2 0 31 32 1 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1813) 52_2H42_II2608021409194979119345b > (1813) Cc1nn(C(C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)c1C > (1813) -13.5 > (1813) 431.5 > (1813) 3.23 > (1813) 112.4 > (1813) 0.513 > (1813) 0 > (1813) 12 > (1813) A:H613;A:N661;A:S663;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979120674b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.4100 119.7460 8.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 120.4750 8.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 121.8680 7.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7900 122.1550 6.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 121.4960 5.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0080 122.0870 5.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4610 123.0410 6.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 123.9390 5.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0610 123.4820 6.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3890 124.6230 6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 123.1180 7.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9790 120.3330 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 120.1010 10.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 119.9240 11.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9900 12.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.2290 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 120.4030 10.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 120.6870 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 119.6400 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 119.9570 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 121.2780 10.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 121.7930 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 123.0830 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 124.0270 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 123.4430 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 122.3040 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3010 121.9710 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 120.2560 13.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.4220 14.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 119.9250 14.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.7180 15.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.7890 13.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 2 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 4 1 0 17 12 1 0 27 18 2 0 10 8 1 0 32 15 1 0 26 21 1 0 M END > (1814) 52_2H42_II2608021409194979120674b > (1814) CN(Cc1noc(C2CC2)n1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1814) -13.5 > (1814) 432.44 > (1814) 2.21 > (1814) 136.7 > (1814) 0.486 > (1814) 0 > (1814) 15 > (1814) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021409194979121387a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1540 121.4830 4.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9130 121.5560 5.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4280 120.3500 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.4350 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5820 121.6180 7.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 121.5970 7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1770 120.2250 8.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.1750 10.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0910 119.8750 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.7880 11.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.9870 12.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.2880 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9230 120.3960 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4870 120.7390 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 119.7210 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 120.0910 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 121.4370 10.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6200 122.0120 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 123.2960 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0550 124.2850 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 123.6110 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 122.4370 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 122.0470 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6870 120.5420 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 120.1170 14.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7000 120.0160 14.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2260 119.9720 16.0850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9080 13.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 122.8170 6.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 123.8500 7.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4590 122.8060 5.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9360 123.8690 5.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 31 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1815) 52_2H42_II2608021409194979121387a > (1815) CN1CCN(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1=O > (1815) -13.5 > (1815) 435.44 > (1815) 0.15 > (1815) 135.2 > (1815) 0.557 > (1815) 0 > (1815) 14 > (1815) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979121578c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.4980 121.9390 6.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1670 122.0160 6.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6270 120.8010 5.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2800 119.8390 5.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.8390 6.1760 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6470 122.1870 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 122.0890 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.6630 8.1620 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3190 120.4040 9.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.1720 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1590 119.9430 11.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.9530 12.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 120.1880 11.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4240 120.4140 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.6430 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0600 119.5560 10.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 119.8140 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 121.1070 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 121.5700 10.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 122.8500 10.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1640 123.7470 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 123.2700 10.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1090 122.1650 10.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4950 121.8930 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.1550 13.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.2460 14.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.7670 14.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.5140 15.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7640 119.7000 13.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 119.9330 7.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 5 3 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 5 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1816) 52_2H42_II2608021409194979121578c > (1816) COC(=O)C1C=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1816) -13.5 > (1816) 407.39 > (1816) 1.48 > (1816) 130.1 > (1816) 0.493 > (1816) 0 > (1816) 10 > (1816) A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979123639a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.5690 120.1640 9.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 120.5510 9.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7770 119.5950 9.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 120.3000 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2270 119.9240 10.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1800 120.8720 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5750 120.4200 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4470 120.1630 9.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0380 120.3520 7.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 121.4630 7.1950 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2490 122.8560 7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 123.8870 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4960 123.6170 6.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4060 124.6000 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7800 124.3560 6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2540 123.1300 6.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3540 122.1440 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9810 122.3810 7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1740 121.3600 7.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 119.7220 9.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 119.5480 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.8030 12.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 120.2350 11.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.5460 12.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 120.0330 14.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.7970 14.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.6860 15.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8250 119.6450 13.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8120 122.2920 10.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5290 122.6450 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5620 121.6610 9.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2310 121.8070 9.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 13 1 0 M END > (1817) 52_2H42_II2608021409194979123639a > (1817) Nc1nc2cc(-c3c(CC4CCc5ccccc5O4)ccc4c3OCC(=O)N4)ccn2n1 > (1817) -13.5 > (1817) 427.46 > (1817) 3.25 > (1817) 103.8 > (1817) 0.52 > (1817) 0 > (1817) 12 > (1817) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497912721a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5490 118.3080 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4440 119.4240 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.4240 5.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 121.3970 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 121.4080 7.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 122.5310 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1980 122.8160 6.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5540 122.4970 7.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1940 124.1930 6.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.3410 8.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 120.1820 9.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 120.0000 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1460 119.9000 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 120.0010 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9060 120.1910 12.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3920 120.2800 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9350 120.4340 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 119.3370 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6580 119.5970 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 120.9050 10.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 121.4070 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1730 122.7130 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2280 123.6470 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 123.1090 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1090 121.9640 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 121.6800 10.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.2280 13.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.5170 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.0580 14.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9100 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7840 119.8780 13.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 119.3510 7.9550 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 2 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (1818) 52_2H42_II260802140919497912721a > (1818) Cc1ncc(C[NH+](C)C)c(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1818) -13.5 > (1818) 431.48 > (1818) 0.72 > (1818) 124.8 > (1818) 0.435 > (1818) 1 > (1818) 15 > (1818) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497912807a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.0910 123.4260 6.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0780 122.5930 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1730 121.0890 7.4540 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4340 120.2730 8.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 120.1930 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.9050 10.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.8380 11.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1100 120.0580 12.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.3580 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.4390 11.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.7530 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.7070 10.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 120.0380 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 121.3700 10.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 121.9040 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1220 123.1960 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 124.1530 10.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 123.5460 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 122.3940 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4060 122.0430 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 120.6380 13.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4050 120.1720 14.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.1060 14.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4020 120.0830 16.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.9990 13.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.8300 6.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 120.2690 5.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3150 121.2160 6.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 3 26 1 0 26 27 2 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 28 -1 M END > (1819) 52_2H42_II260802140919497912807a > (1819) CCC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)[O-] > (1819) -13.5 > (1819) 380.38 > (1819) 0.63 > (1819) 134.7 > (1819) 0.663 > (1819) -1 > (1819) 17 > (1819) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979128580a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 32.9240 120.2320 5.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6830 120.0510 6.3110 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3720 120.1570 5.5570 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1750 121.6690 5.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 122.2570 6.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4750 121.0600 7.4350 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4350 120.4680 8.4490 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0150 120.3630 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 120.1630 10.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9230 120.0640 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.1600 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.3700 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.4870 11.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7240 120.7420 10.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.6610 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 119.9550 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 121.2790 10.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 121.7710 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 123.0700 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 123.9950 10.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 123.4620 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 122.3330 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3210 122.0300 10.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.5270 13.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 120.1220 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8810 120.1020 14.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.0560 16.0110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6510 120.0760 13.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 119.2010 7.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6790 118.1150 7.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2690 119.4880 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 6 29 31 1 0 6 2 1 0 13 8 1 0 23 14 2 0 31 3 1 0 28 11 1 0 22 17 1 0 M CHG 1 2 1 M END > (1820) 52_2H42_II2608021409194979128580a > (1820) C[NH+]1C2CCC1C(c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C(O)C2 > (1820) -13.5 > (1820) 421.48 > (1820) 0.2 > (1820) 119.2 > (1820) 0.47 > (1820) 1 > (1820) 16 > (1820) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979129554b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.9510 123.8730 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 122.9600 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 123.3860 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 122.2620 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 121.9860 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 120.7090 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.4790 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.4200 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.6140 8.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1890 121.7480 7.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1560 122.9090 8.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 121.4100 6.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 122.1580 5.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2030 122.1090 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2220 120.9180 7.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6500 119.7650 6.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 120.1510 6.0680 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9460 121.0040 4.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 120.2050 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 120.0320 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 120.0840 12.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.3070 12.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8440 120.3100 13.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.4930 14.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 120.0110 14.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 119.8050 15.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6310 119.8870 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.6000 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 119.8640 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.1830 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.6520 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 1 0 17 16 1 1 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 12 1 0 27 21 1 0 18 13 1 0 M END > (1821) 52_2H42_II2608021409194979129554b > (1821) Nc1nc2cc(-c3c(CC(=O)N4C5COCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (1821) -13.5 > (1821) 420.43 > (1821) 0.85 > (1821) 124.1 > (1821) 0.644 > (1821) 0 > (1821) 13 > (1821) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979130570a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.5100 119.4690 7.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.1770 8.0880 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0080 120.1110 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.9090 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 119.8350 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 119.9690 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.1720 11.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.2390 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7100 120.4390 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7580 119.3210 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.5680 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 120.8800 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 121.3480 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 122.6620 10.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9350 123.5740 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 123.0860 10.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 121.9600 10.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 121.6970 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.2530 13.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 120.4840 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 120.0550 14.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 119.9320 15.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.8680 13.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 121.5860 7.5840 N 0 0 2 0 0 0 0 0 0 0 0 0 30.1060 121.6640 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0860 122.7130 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 123.0830 7.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4640 122.4270 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3420 123.0750 6.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8690 124.2440 5.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 124.5980 6.5100 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 8 3 1 0 18 9 2 0 31 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (1822) 52_2H42_II2608021409194979130570a > (1822) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)Cc1cnns1 > (1822) -13.5 > (1822) 437.51 > (1822) 0.94 > (1822) 124.8 > (1822) 0.424 > (1822) 1 > (1822) 13 > (1822) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130836b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8170 123.9330 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 123.0010 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.4020 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 122.2630 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1040 121.9610 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5160 120.6730 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 120.4170 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.2490 9.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3210 8.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6940 119.3760 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2550 119.9910 5.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7160 121.3900 6.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 121.7040 7.4150 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5750 122.1430 7.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6820 123.5530 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9670 123.9100 7.1630 F 0 0 0 0 0 0 0 0 0 0 0 0 31.3800 123.9340 8.6540 F 0 0 0 0 0 0 0 0 0 0 0 0 32.1380 120.0550 9.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 120.0050 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9720 120.1490 12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5950 120.3570 11.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 120.5740 13.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 120.1660 14.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 120.1790 14.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1820 15.5260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 120.1190 13.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 119.5830 10.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 119.8710 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8130 121.1990 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5540 121.6910 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 15 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 26 20 1 0 M END > (1823) 52_2H42_II2608021409194979130836b > (1823) Nc1nc2cc(-c3c(C4CCCC4OC(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1823) -13.5 > (1823) 415.4 > (1823) 3.18 > (1823) 103.8 > (1823) 0.678 > (1823) 0 > (1823) 15 > (1823) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979130861b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.8890 123.6100 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 122.7150 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 123.1690 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 122.0520 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.8110 10.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.5530 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4120 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0610 120.4170 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.6290 8.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5990 121.3050 7.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 121.8170 6.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4600 122.4700 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8400 121.9900 6.2190 N 0 0 2 0 0 0 0 0 0 0 0 0 35.6370 122.9920 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1480 124.1070 6.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9530 123.5350 4.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 38.0530 122.9280 5.4860 F 0 0 0 0 0 0 0 0 0 0 0 0 36.1750 122.4940 4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6610 121.4020 5.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.2310 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 120.0520 11.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0660 12.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.2460 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.2040 13.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.3580 14.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7510 119.9300 14.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1940 119.7150 15.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.8630 13.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 119.4180 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.6420 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 120.9490 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7210 121.4010 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 11 12 1 0 13 12 1 6 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 1 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 13 1 0 28 22 1 0 M CHG 1 13 1 M END > (1824) 52_2H42_II2608021409194979130861b > (1824) Nc1nc2cc(-c3c(CC#CC[NH+]4CCC(F)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1824) -13.5 > (1824) 435.48 > (1824) 0.87 > (1824) 99.0 > (1824) 0.531 > (1824) 1 > (1824) 13 > (1824) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II2608021409194979130915b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.2430 118.8690 6.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 118.9980 7.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.3550 8.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6740 121.2930 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 122.4180 7.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 122.8960 6.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8600 124.0770 6.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5590 122.0220 5.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 121.0530 5.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3400 120.2270 9.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.8280 9.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1650 119.6820 11.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.9190 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0040 120.3110 11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.4770 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0920 120.9080 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 122.3080 10.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3940 122.6430 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 121.6600 10.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1330 121.7930 9.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 120.5430 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5200 120.1470 9.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7470 119.6120 9.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 120.3190 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1790 119.9630 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.6010 12.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 120.1480 14.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.9340 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5340 119.8390 15.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 119.7840 13.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1825) 52_2H42_II2608021409194979130915b > (1825) CCC(c1cc(C)co1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1825) -13.5 > (1825) 403.44 > (1825) 3.75 > (1825) 107.7 > (1825) 0.537 > (1825) 0 > (1825) 13 > (1825) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979131941b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.3110 123.0150 7.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 121.6780 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 121.9420 5.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.6300 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 120.4400 9.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 120.1910 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8560 120.0050 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 120.0500 12.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6810 120.2650 11.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.4500 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6150 120.5860 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.4170 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 119.5920 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 120.8800 10.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5840 121.2660 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 122.5900 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6640 123.4400 10.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 123.0950 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6770 122.0130 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0830 121.8300 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8430 120.2520 13.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.2880 14.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 119.8960 14.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 119.6900 15.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8400 13.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 121.1950 6.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1960 122.0500 5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6230 122.3540 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3140 121.3720 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 27 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (1826) 52_2H42_II2608021409194979131941b > (1826) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH2+]C1CC1 > (1826) -13.5 > (1826) 393.47 > (1826) 1.36 > (1826) 111.1 > (1826) 0.606 > (1826) 1 > (1826) 11 > (1826) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979131956a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0280 124.2800 10.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9300 123.3020 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 123.6360 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.4660 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 122.0980 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 120.7940 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 120.4750 10.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8170 120.2640 9.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.3260 8.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 121.7820 7.5290 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1060 122.7540 8.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2880 123.2130 7.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 122.0490 6.5790 N 0 0 2 0 0 0 0 0 0 0 0 0 34.1070 122.3310 5.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 121.2910 5.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2560 121.4660 6.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7690 121.6060 5.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 121.8600 6.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1800 119.9720 9.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 119.9000 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.1100 12.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.3950 11.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 120.6530 12.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.2980 14.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 120.1900 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 120.1690 15.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 120.0560 13.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5330 119.7500 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 120.1000 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 121.4480 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6570 122.0040 10.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 16 14 1 0 M CHG 1 13 1 M END > (1827) 52_2H42_II2608021409194979131956a > (1827) Nc1nc2cc(-c3c(CC4CC[NH+](C5CC5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1827) -13.5 > (1827) 419.51 > (1827) 1.31 > (1827) 99.0 > (1827) 0.592 > (1827) 1 > (1827) 13 > (1827) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979132123a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.3670 119.1700 7.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0670 120.3770 8.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5510 121.7010 7.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3750 121.5070 6.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 121.0970 5.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 121.8220 6.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5610 121.7290 5.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6450 122.8110 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4980 122.7760 6.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9160 122.1350 7.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3990 122.3270 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.2010 9.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 119.9050 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.7550 10.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9000 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.2050 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.3630 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 120.7170 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4460 119.7000 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 120.0760 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 121.4220 10.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6110 121.9950 10.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 123.2820 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0260 124.2710 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2300 123.5910 10.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 122.4170 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 122.0230 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.4250 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3590 119.9230 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.8240 14.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 119.7370 15.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.7690 13.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1828) 52_2H42_II2608021409194979132123a > (1828) CC(CC(=O)N1CCOCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1828) -13.5 > (1828) 436.47 > (1828) 1.66 > (1828) 124.1 > (1828) 0.637 > (1828) 0 > (1828) 15 > (1828) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979132142c RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 23.2590 121.0050 9.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 121.3180 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4560 120.3100 10.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5970 120.9530 10.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9430 120.5000 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9580 121.3900 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.8580 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1280 120.7070 9.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 121.0710 7.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8570 122.2290 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 123.4570 7.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1860 123.3090 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 124.0820 6.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 122.1750 5.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 120.9400 5.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 120.2770 7.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3090 118.8580 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 118.6480 7.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 118.0570 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 120.2120 9.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 119.8640 10.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 120.0060 11.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8890 120.4990 11.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.7070 12.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.0460 13.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0310 119.7190 14.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.4540 15.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 119.6740 12.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 122.8280 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4000 123.2540 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 122.3280 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 122.5510 10.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 9 2 0 19 17 1 0 28 22 1 0 13 11 1 0 M END > (1829) 52_2H42_II2608021409194979132142c > (1829) Nc1nc2cc(-c3c(-c4c(C5CC5)noc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1829) -13.5 > (1829) 428.45 > (1829) 3.72 > (1829) 120.6 > (1829) 0.508 > (1829) 0 > (1829) 13 > (1829) A:MG502;A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913228a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 27.1450 120.0690 7.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0980 120.7550 6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2550 121.5890 6.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 121.5570 7.7080 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4980 122.3630 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.1710 8.2890 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6070 119.4540 7.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3330 118.0470 7.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0510 120.1560 9.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.9590 9.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9710 119.9260 11.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 120.0830 12.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7680 120.2780 12.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 120.3230 10.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.5520 10.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.4470 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 119.7100 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 121.0260 10.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 121.5050 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 122.8150 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0150 123.7350 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 123.2240 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 122.0930 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 121.8120 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.4770 13.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4260 120.1870 14.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 120.1630 14.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1750 15.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.0680 13.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 6 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 4 1 M END > (1830) 52_2H42_II260802140919497913228a > (1830) C#CC[NH+](C)C(CO)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1830) -13.5 > (1830) 393.43 > (1830) -0.51 > (1830) 119.2 > (1830) 0.434 > (1830) 1 > (1830) 13 > (1830) A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913318a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.9030 122.2350 7.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7440 122.7230 6.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0280 124.1630 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 121.8240 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3780 122.6010 7.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 121.3280 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.8940 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2630 119.7530 6.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4940 119.4640 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.3280 8.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 120.1810 9.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3020 119.9810 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 119.8210 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.8980 12.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.1380 11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 120.2810 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 120.6600 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.6480 10.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 120.0330 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 121.3870 10.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 121.9720 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 123.2620 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2000 124.2630 10.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.5640 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 122.3800 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.9740 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.2130 13.0450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.3670 14.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 119.8810 14.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5300 119.6960 15.5400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.7240 13.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1831) 52_2H42_II260802140919497913318a > (1831) CC(C)(C)Cc1cncn1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1831) -13.5 > (1831) 417.47 > (1831) 3.08 > (1831) 112.4 > (1831) 0.53 > (1831) 0 > (1831) 14 > (1831) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133756a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.7250 124.4990 5.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4280 124.1670 6.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1400 122.8380 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9600 121.9400 5.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6640 122.6090 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3580 121.1220 6.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9170 120.7650 5.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4740 119.4810 6.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5660 119.6110 8.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.7020 8.5530 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0470 120.4830 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 120.2120 10.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.9910 11.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 120.0240 12.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6830 120.2810 12.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1720 120.5120 11.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7270 120.7960 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.7280 10.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 120.0400 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.3700 10.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.8850 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0550 123.1830 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1370 124.1280 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 123.5590 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9750 122.4120 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 122.0850 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.3740 13.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2630 119.8280 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7590 119.7690 14.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 119.6220 16.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 119.8230 13.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6800 120.7010 7.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1832) 52_2H42_II2608021409194979133756a > (1832) COC(=O)CC1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1832) -13.5 > (1832) 437.46 > (1832) 2.48 > (1832) 130.1 > (1832) 0.596 > (1832) 0 > (1832) 14 > (1832) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979133923a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.0760 123.4170 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 122.4230 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2690 121.5610 6.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 122.5950 8.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6170 121.8070 7.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3930 121.9170 6.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5590 120.8310 5.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1850 119.7310 6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 119.4730 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7550 120.3200 8.1480 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1420 120.1380 9.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.8180 9.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0200 119.6820 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.8710 12.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8370 120.1750 12.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2930 120.3020 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8350 120.5620 10.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 119.4660 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 119.7370 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 121.0550 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8510 121.5270 10.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0470 122.8310 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0880 123.7480 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 123.2480 10.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0070 122.1250 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 121.8410 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9730 120.2870 13.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 120.5840 14.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.0030 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.8490 15.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.7250 13.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1833) 52_2H42_II2608021409194979133923a > (1833) CC(=O)NC1CC=CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1833) -13.5 > (1833) 418.46 > (1833) 2.25 > (1833) 123.6 > (1833) 0.561 > (1833) 0 > (1833) 14 > (1833) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497913453b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.8100 122.2750 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5070 121.9740 7.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4800 122.8560 7.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 122.4940 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1630 123.5020 8.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 121.1020 7.1180 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6640 120.3890 8.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2140 119.0140 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 120.2050 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 119.7610 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9850 119.5910 10.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1750 119.8580 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8620 120.3070 11.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.4980 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9650 121.0010 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 122.4250 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3670 122.8280 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 121.8930 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0510 122.0990 9.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6040 120.8690 9.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3380 120.5410 9.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5340 119.8830 9.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6450 120.5310 9.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9930 120.1010 10.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.6270 12.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4690 120.1720 14.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.8820 14.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4240 119.7610 15.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.6960 13.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 120.2190 7.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0160 120.7050 6.3750 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7480 120.8560 4.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 1 30 31 1 0 31 32 1 6 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1834) 52_2H42_II260802140919497913453b > (1834) C=C1C=C(C)C(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)OC1C > (1834) -13.5 > (1834) 431.5 > (1834) 3.7 > (1834) 103.8 > (1834) 0.655 > (1834) 0 > (1834) 11 > (1834) A:H613;A:N661;A:S663;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979134756a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 24.2210 123.7780 10.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2060 122.8870 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 123.2660 10.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1550 122.1780 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5340 121.8920 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0290 120.6670 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.4190 10.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3900 120.3510 9.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0200 120.5980 8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1940 121.4780 8.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6290 119.7550 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 120.4860 5.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 121.4550 5.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 32.7060 122.7770 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 123.2410 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7670 121.9730 7.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1610 120.9240 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5840 119.7780 6.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7320 120.0070 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 119.7650 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.8570 12.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.1750 12.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0300 120.1900 13.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.2910 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.7200 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.4520 15.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7610 119.5870 13.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 119.6250 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 119.8970 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 121.1620 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0800 121.6300 10.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 17 13 1 0 27 21 1 0 M END > (1835) 52_2H42_II2608021409194979134756a > (1835) Nc1nc2cc(-c3c(C(=O)CCC4CCCC4=O)ccc4c3OCC(=O)N4)ccn2n1 > (1835) -13.5 > (1835) 419.44 > (1835) 2.64 > (1835) 128.7 > (1835) 0.608 > (1835) 0 > (1835) 11 > (1835) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979135324a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1260 123.9140 10.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0550 122.9760 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 123.3650 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.2240 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3650 121.9100 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 120.6240 10.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2070 120.3570 11.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0410 120.1500 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.1890 8.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 121.2770 7.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 122.6120 8.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 123.3870 7.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5090 122.5550 6.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 121.2500 6.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1540 120.3930 6.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7700 121.4090 5.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5710 122.8130 5.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4040 119.8530 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.8020 11.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 120.0240 12.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7620 120.2960 12.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9290 120.5640 13.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.1630 14.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.1150 15.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 120.1210 16.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.9930 13.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 119.5470 10.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 119.8460 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 121.1730 10.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 121.6760 10.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 2 0 26 20 1 0 17 13 1 0 M END > (1836) 52_2H42_II2608021409194979135324a > (1836) Nc1nc2cc(-c3c(Cc4nnn5c4CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1836) -13.5 > (1836) 402.42 > (1836) 1.44 > (1836) 125.3 > (1836) 0.531 > (1836) 0 > (1836) 15 > (1836) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979135723a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.6050 119.8440 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 120.6380 7.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6500 121.8070 6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0340 119.7290 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 119.5790 7.5660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5390 119.3770 6.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9860 120.6570 6.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1930 121.8130 6.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 122.0810 7.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.8200 8.4740 N 0 0 2 0 0 0 0 0 0 0 0 0 30.9390 120.5480 9.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3170 120.3740 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8570 120.1500 11.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.1050 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6520 120.2860 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 120.5140 10.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6280 120.7280 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.6370 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 119.9000 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 121.2030 10.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.6840 10.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 122.9840 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8970 123.9030 10.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 123.3830 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 122.2580 10.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 121.9780 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7980 120.3070 13.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 119.8380 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.8110 14.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.6670 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.9080 13.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 2 7 1 10 1 M END > (1837) 52_2H42_II2608021409194979135723a > (1837) CC(C)CC1C[NH2+]CC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1837) -13.5 > (1837) 423.52 > (1837) -0.18 > (1837) 115.6 > (1837) 0.465 > (1837) 2 > (1837) 13 > (1837) A:HOH86;A:H613;A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913579a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 27.3650 121.9160 6.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 121.2690 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8330 122.3190 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 121.7330 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9260 120.3320 8.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3450 120.1900 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.9210 9.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 119.7660 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 119.8850 12.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.1520 11.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.3030 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9930 120.5600 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0840 119.5100 9.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 119.7920 9.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 121.0770 9.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 121.5600 9.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2050 122.8290 10.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2330 123.7380 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 123.2060 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1460 122.1010 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5200 121.8020 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.2220 12.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.4050 14.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8860 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.6990 15.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7060 13.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 122.6930 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 122.2000 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 4 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1838) 52_2H42_II260802140919497913579a > (1838) CCCC1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (1838) -13.5 > (1838) 377.45 > (1838) 3.43 > (1838) 94.5 > (1838) 0.71 > (1838) 0 > (1838) 11 > (1838) A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979136218b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.7060 121.7830 6.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 121.4600 7.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3560 122.7870 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4230 120.4030 8.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9390 120.3440 9.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 120.0410 9.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.9600 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 120.1420 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.3920 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 120.4910 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6450 120.6530 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 119.5010 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 119.6980 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 120.9940 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6240 121.3990 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 122.7190 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7460 123.5830 10.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 123.2050 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 122.1150 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1360 121.9090 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.5940 13.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1810 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.1450 14.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1190 15.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 120.0760 13.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0280 121.0680 6.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 122.1360 5.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 121.1200 5.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 120.2610 6.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 10 5 1 0 20 11 2 0 29 26 1 0 25 8 1 0 19 14 1 0 M CHG 1 26 1 M END > (1839) 52_2H42_II2608021409194979136218b > (1839) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CCC1 > (1839) -13.5 > (1839) 393.47 > (1839) 0.92 > (1839) 99.0 > (1839) 0.612 > (1839) 1 > (1839) 12 > (1839) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979137080a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3690 120.8210 7.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7820 121.7450 6.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6270 121.0740 5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2450 121.6570 5.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2020 120.5350 5.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1430 119.9840 7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3690 118.7980 7.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.9840 8.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2140 120.6550 9.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5880 120.4320 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0860 120.1660 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 120.1170 12.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 120.3360 12.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.6100 10.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8820 120.8520 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9340 119.7600 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 120.0350 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 121.3530 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 121.8340 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1030 123.1330 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1410 124.0530 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 123.5440 10.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 122.4190 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4440 122.1300 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.3530 13.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 119.7560 14.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.7330 14.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.5460 15.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7370 119.8710 13.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1160 122.3950 7.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5400 123.3900 8.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3260 122.5330 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 2 0 30 32 1 0 32 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1840) 52_2H42_II2608021409194979137080a > (1840) CCCC1CC(=O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(=O)C1 > (1840) -13.5 > (1840) 433.47 > (1840) 2.74 > (1840) 128.7 > (1840) 0.605 > (1840) 0 > (1840) 12 > (1840) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979137320a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3860 120.9300 10.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6810 121.1960 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5330 120.1560 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 120.7530 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0160 120.2520 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0630 121.1060 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 120.5320 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2400 120.1880 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7960 120.3520 8.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 119.4330 7.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6150 119.7790 6.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 119.0810 5.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 121.1820 6.1180 S 0 0 0 0 0 0 0 0 0 0 0 0 31.2100 121.3770 7.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1860 122.4990 7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6500 122.0690 7.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0590 122.3380 6.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1930 123.5030 5.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 123.6860 6.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.6430 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 119.4550 11.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 119.7960 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9180 120.3300 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.7260 13.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.1810 14.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.8440 14.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4050 119.7150 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.6190 13.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 122.5540 10.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5950 123.0240 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 122.1350 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2170 122.4090 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 2 0 19 15 1 0 28 22 1 0 M END > (1841) 52_2H42_II2608021409194979137320a > (1841) Nc1nc2cc(-c3c(-c4nc(N)sc4C4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1841) -13.5 > (1841) 447.52 > (1841) 3.67 > (1841) 133.4 > (1841) 0.436 > (1841) 0 > (1841) 12 > (1841) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979137518b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.3150 118.8260 7.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 119.2880 7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.6100 8.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2640 120.4210 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 120.1870 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1290 119.9870 11.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 120.0210 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.2440 12.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.4430 10.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9270 120.6660 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 119.5530 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6620 119.8110 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 121.1300 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9580 121.5920 10.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1370 122.9070 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1730 123.8170 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 123.3360 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0960 122.2150 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 121.9440 10.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9940 120.2200 13.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.3930 14.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 119.9040 14.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.6780 15.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.7980 13.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4330 121.7370 7.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4630 121.7110 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 123.0180 6.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 123.6970 5.2220 Br 0 0 0 0 0 0 0 0 0 0 0 0 31.7570 123.7710 7.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 122.9960 7.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 9 4 1 0 19 10 2 0 30 25 1 0 24 7 1 0 18 13 1 0 M END > (1842) 52_2H42_II2608021409194979137518b > (1842) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)n1cc(Br)cn1 > (1842) -13.5 > (1842) 468.32 > (1842) 3.27 > (1842) 112.4 > (1842) 0.476 > (1842) 0 > (1842) 13 > (1842) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979138756a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0970 118.3870 6.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9830 119.8220 6.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5040 120.2230 6.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.8000 6.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2740 120.6200 6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7180 120.3210 7.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.5910 8.5820 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0510 120.3820 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 120.0960 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 119.8660 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 119.9190 12.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.1940 12.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.4230 11.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.6910 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.6470 11.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 119.9520 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 121.2580 10.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 121.7610 10.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 123.0330 10.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 123.9600 10.3760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 123.4080 10.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.2840 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 121.9620 10.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8840 120.1870 13.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.3320 14.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.7910 14.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 119.5410 16.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.6670 13.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4330 119.8170 8.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1843) 52_2H42_II2608021409194979138756a > (1843) CC1(C)CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1843) -13.5 > (1843) 393.45 > (1843) 3.33 > (1843) 103.8 > (1843) 0.692 > (1843) 0 > (1843) 14 > (1843) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497913928a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8630 123.5660 9.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8680 122.6960 9.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 123.1640 10.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.0730 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 121.8530 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.6030 10.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1970 120.4340 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0650 120.4040 9.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5690 120.4890 8.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6340 120.6790 7.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 122.1200 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 122.4790 5.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3930 123.1910 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0840 124.4820 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3900 123.6540 6.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7110 122.5750 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 123.2010 7.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.2140 9.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 120.0870 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.1220 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 120.2880 11.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.3630 12.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 119.9120 14.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.9500 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 119.8760 15.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.0070 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8620 119.4680 10.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 119.6760 9.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 120.9680 9.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.3840 9.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 16 13 1 0 M END > (1844) 52_2H42_II260802140919497913928a > (1844) Nc1nc2cc(-c3c(OCC4CC5(CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1844) -13.5 > (1844) 405.46 > (1844) 3.27 > (1844) 103.8 > (1844) 0.69 > (1844) 0 > (1844) 12 > (1844) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979139339a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9280 124.0540 10.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 123.1320 10.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 123.5350 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 122.4010 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 122.1070 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 120.8310 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 120.5830 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9250 120.6260 9.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.9280 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2600 121.7680 7.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 123.2280 7.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 123.7990 6.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4980 124.2630 6.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6820 124.8170 5.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0250 124.3360 6.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5350 123.9340 4.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 120.3610 9.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 120.0610 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 120.0270 11.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.2840 11.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 120.2030 12.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5250 120.2390 14.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 119.7250 14.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.4050 15.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.7030 13.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 119.7380 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 120.0170 10.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 121.3380 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.8260 10.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 3 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 14 1 0 25 19 1 0 M CHG 1 10 1 M END > (1845) 52_2H42_II2608021409194979139339a > (1845) Nc1nc2cc(-c3c(C[NH2+]CC#CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1845) -13.5 > (1845) 389.44 > (1845) 0.79 > (1845) 111.1 > (1845) 0.451 > (1845) 1 > (1845) 14 > (1845) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497913959b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9270 123.8080 10.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 122.8950 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 123.3210 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.1950 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 121.9240 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.6480 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.4260 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9800 120.2730 9.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3840 120.3710 8.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4290 121.8110 7.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 122.1530 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9500 121.1760 5.7900 N 0 0 1 0 0 0 0 0 0 0 0 0 33.0220 121.6050 4.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1180 122.4440 5.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2630 122.6940 4.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4340 122.1330 5.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1130 119.7690 6.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8850 119.3530 7.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3530 120.0500 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9060 119.9900 11.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.1430 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.3580 12.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.5670 13.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.1710 14.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.1700 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.1670 15.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6720 120.1040 13.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 119.5360 10.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 119.7960 10.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9760 121.1150 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 121.5810 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 1 13 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 M CHG 1 12 1 M END > (1846) 52_2H42_II260802140919497913959b > (1846) Nc1nc2cc(-c3c(C4CC[NH+](CCCO)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1846) -13.5 > (1846) 423.5 > (1846) 0.45 > (1846) 119.2 > (1846) 0.473 > (1846) 1 > (1846) 14 > (1846) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021409194979140373b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.0570 124.2690 10.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 123.2890 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 123.5830 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 122.4130 10.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1810 122.0150 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5030 120.7360 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.3860 11.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.1280 9.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 120.1730 8.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0820 120.7060 7.5910 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4390 121.0620 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1840 122.4110 6.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 32.6040 122.5250 5.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3260 123.2830 6.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 34.8440 123.2490 6.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2580 121.9030 6.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 122.6240 8.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3630 122.2240 7.8040 C 0 0 2 0 0 0 0 0 0 0 0 0 32.0760 119.8060 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 119.7510 11.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0080 12.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.3220 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 120.6230 13.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.2980 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.1550 14.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 120.1510 15.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5430 119.9710 13.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4430 119.7390 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 120.1140 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 121.4430 10.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6250 122.0260 10.7620 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 18 17 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 10 1 0 27 21 1 0 18 12 1 0 M CHG 1 9 1 M END > (1847) 52_2H42_II2608021409194979140373b > (1847) Nc1nc2cc(-c3c([NH2+]C4CC5CC(CO)CC54)ccc4c3OCC(=O)N4)ccn2n1 > (1847) -13.5 > (1847) 421.48 > (1847) 0.91 > (1847) 131.4 > (1847) 0.463 > (1847) 1 > (1847) 14 > (1847) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140455a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1470 123.8740 10.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 122.9370 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 123.3120 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 122.1740 10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 121.8630 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8310 120.6030 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.3300 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1120 120.1360 9.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.3530 7.9810 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3990 119.7740 6.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.3220 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3390 121.7580 5.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 121.7910 7.5200 N 0 0 2 0 0 0 0 0 0 0 0 0 31.2180 122.8930 8.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 123.0280 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 123.8230 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4930 123.5660 5.9140 S 0 0 0 0 0 0 0 0 0 0 0 0 34.6950 122.4930 7.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 122.2910 7.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.7290 9.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 119.5690 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 119.8130 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.1850 11.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.3600 12.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.5130 14.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.9170 14.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7420 15.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.6420 13.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8850 119.5360 10.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5840 119.8270 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 121.1380 10.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 121.6430 9.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 13 1 M END > (1848) 52_2H42_II2608021409194979140455a > (1848) Nc1nc2cc(-c3c(C4CCC[NH+]4Cc4csnn4)ccc4c3OCC(=O)N4)ccn2n1 > (1848) -13.5 > (1848) 449.52 > (1848) 1.08 > (1848) 124.8 > (1848) 0.426 > (1848) 1 > (1848) 14 > (1848) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021409194979140506a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.0830 123.4600 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8340 122.6660 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6580 121.2900 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 121.0420 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5430 119.7840 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7800 122.2500 6.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 122.5450 5.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 123.2670 6.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9880 122.7410 7.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 121.2900 8.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1500 120.8890 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4980 120.5300 9.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9740 120.1750 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.1700 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 120.5260 12.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.8940 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8550 121.2920 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 122.6210 11.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0790 122.9280 10.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1980 121.9800 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 122.0960 10.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5610 120.8950 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3480 120.5070 9.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5880 120.0190 9.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6120 120.7030 9.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9880 120.3740 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.5910 13.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 119.9130 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 119.7360 14.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.4680 15.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.8320 13.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6860 123.2510 6.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 6 32 1 0 32 2 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1849) 52_2H42_II2608021409194979140506a > (1849) Cc1cc(C)n(CC=CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1849) -13.5 > (1849) 429.48 > (1849) 2.92 > (1849) 112.4 > (1849) 0.472 > (1849) 0 > (1849) 10 > (1849) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021409194979141457a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.0270 123.9190 10.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 122.9880 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 123.3870 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 122.2500 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2600 121.9520 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.6670 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1400 120.4100 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 120.2360 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.3520 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 121.4060 7.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0800 121.6610 6.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 122.7750 7.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 123.7680 7.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 123.1210 6.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 121.9110 5.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.9260 6.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3040 119.9150 9.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 119.8110 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 120.0030 12.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7200 120.2920 12.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.5180 13.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.1240 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.0180 14.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.9710 15.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.9160 13.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 119.5730 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 119.8580 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 121.1860 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 121.6780 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 10 1 0 25 19 1 0 M CHG 1 11 1 M END > (1850) 52_2H42_II2608021409194979141457a > (1850) Nc1nc2cc(-c3c(CC4([NH3+])CCCOC4)ccc4c3OCC(=O)N4)ccn2n1 > (1850) -13.5 > (1850) 395.44 > (1850) 0.64 > (1850) 131.4 > (1850) 0.596 > (1850) 1 > (1850) 13 > (1850) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914351c RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.5520 120.4040 9.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 120.7720 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 119.8450 9.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 120.5160 10.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 120.1400 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1730 121.0650 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 120.6070 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 120.3810 9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.5780 7.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 121.1410 7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3930 122.6430 7.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 123.3650 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6590 123.2940 7.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8740 121.5600 7.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3890 121.7080 6.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4660 120.4190 5.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4180 119.2210 6.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6330 119.1980 7.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 119.9350 9.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 119.7370 11.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 119.9680 12.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0430 120.3970 11.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.6940 12.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.1550 14.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9800 119.9190 14.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 119.7920 15.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.7890 13.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 122.4350 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4700 122.7810 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 121.8340 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1910 121.9930 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 9 1 0 27 21 1 0 13 11 1 0 M CHG 1 16 1 M END > (1851) 52_2H42_II260802140919497914351c > (1851) Nc1nc2cc(-c3c(C4(CC5CC5)CC[NH2+]CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1851) -13.5 > (1851) 419.51 > (1851) 1.7 > (1851) 111.1 > (1851) 0.596 > (1851) 1 > (1851) 13 > (1851) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914534a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.3840 121.5720 5.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5530 121.5890 6.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5390 120.2520 7.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 120.1990 8.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9960 120.1260 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.8220 10.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8980 119.7090 11.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.9020 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2010 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.3110 11.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.5930 10.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 119.5280 11.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.8350 10.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.1580 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 121.6630 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 122.9610 10.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1260 123.9000 10.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 123.3350 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.1990 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 121.8770 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.3370 13.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.5670 14.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0180 14.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.8650 16.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6410 119.7650 13.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4560 122.8360 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0540 123.9220 6.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 123.2800 5.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 121.8610 6.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1852) 52_2H42_II260802140919497914534a > (1852) CC1(CNc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCOC1 > (1852) -13.5 > (1852) 394.44 > (1852) 2.15 > (1852) 115.8 > (1852) 0.621 > (1852) 0 > (1852) 15 > (1852) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914598a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.5070 123.2240 7.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4770 122.6150 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 121.8910 7.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.3650 7.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4170 119.8030 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 119.6200 7.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9590 119.2230 6.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8780 120.2190 9.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2720 120.0380 9.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8510 119.8950 10.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 119.9560 11.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.1660 11.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0790 120.3090 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6160 120.5730 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.4980 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 119.7960 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9060 121.1210 10.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 121.6140 10.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 122.9130 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 123.8420 10.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.3010 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 122.1700 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2020 121.8630 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.1830 12.9540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.4210 14.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.9360 14.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.7460 15.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.7850 13.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 7 1 M END > (1853) 52_2H42_II260802140919497914598a > (1853) C#CCC(C)(C[NH3+])c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1853) -13.5 > (1853) 377.43 > (1853) 0.83 > (1853) 122.2 > (1853) 0.582 > (1853) 1 > (1853) 15 > (1853) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914740b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.2890 119.3490 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 119.3430 7.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.7180 8.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5400 121.6540 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 121.1320 6.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3980 121.9060 6.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1690 123.2340 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 123.7660 6.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3160 122.9950 7.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0950 120.5230 9.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4680 120.3220 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 120.1360 11.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0690 120.1300 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.3150 12.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.5200 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.7050 10.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8470 119.5730 10.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 119.7950 10.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 121.0960 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7650 121.5240 10.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 122.8390 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9000 123.7210 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 123.2970 10.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 122.1970 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 121.9640 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 120.3530 13.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 119.8680 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 119.8700 14.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2120 119.7440 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.9580 13.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1854) 52_2H42_II260802140919497914740b > (1854) CCC(c1cnccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1854) -13.5 > (1854) 401.43 > (1854) 2.64 > (1854) 120.3 > (1854) 0.539 > (1854) 0 > (1854) 13 > (1854) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914740c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.5560 118.7430 6.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 119.1450 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.5110 8.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6780 121.5990 7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5410 122.9310 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2420 123.9420 7.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1000 123.5760 6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2540 122.2580 5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 121.2470 6.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 120.3360 9.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6590 120.0920 9.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 119.9220 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 119.9760 12.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.2050 11.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.3940 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9360 120.6280 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0160 119.5290 10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 119.7940 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 121.1070 9.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 121.5760 9.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1630 122.8830 9.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1990 123.7960 9.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 123.2980 10.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 122.1770 10.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4780 121.8980 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.3030 12.9900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 119.8330 14.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.7900 14.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 119.6760 15.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 119.8190 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1855) 52_2H42_II260802140919497914740c > (1855) CCC(c1cnccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1855) -13.5 > (1855) 401.43 > (1855) 2.64 > (1855) 120.3 > (1855) 0.539 > (1855) 0 > (1855) 12 > (1855) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497914751a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 29.7210 118.6430 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7340 118.9710 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.2410 8.2040 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8480 121.5220 7.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1020 122.4460 7.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2060 121.5230 7.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8370 122.5790 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8310 121.9870 5.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5300 123.5670 7.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 120.1600 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2760 119.8510 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.7610 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0380 119.9640 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6800 120.2670 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1080 120.3780 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.7100 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6370 119.6720 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 120.0290 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 121.3780 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 121.9380 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0650 123.2350 10.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1750 124.2160 10.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.5650 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.3940 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 122.0190 10.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8690 120.5210 13.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.1070 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.9990 14.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.9570 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6200 119.8850 13.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1856) 52_2H42_II260802140919497914751a > (1856) CCC(C(=O)NC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1856) -13.5 > (1856) 408.46 > (1856) 2.33 > (1856) 123.6 > (1856) 0.595 > (1856) 0 > (1856) 14 > (1856) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915786a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9070 118.6780 3.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 119.2770 4.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 34.6410 120.6830 4.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 121.0290 5.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 122.2590 6.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 122.2450 6.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6250 123.5500 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 120.9810 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.5800 8.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 120.3350 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 120.1410 9.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0390 119.9310 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1880 119.9360 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.1500 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.3470 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 120.5910 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8650 119.4910 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 119.7680 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 121.0930 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8720 121.5740 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0640 122.8850 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1090 123.8090 10.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 123.2980 10.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0150 122.1660 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 121.8760 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.1340 13.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.2190 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.7760 14.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.5480 15.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.7090 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6500 119.7900 6.5040 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1857) 52_2H42_II260802140919497915786a > (1857) COCc1nc(C)c(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)s1 > (1857) -13.5 > (1857) 436.5 > (1857) 2.81 > (1857) 116.7 > (1857) 0.494 > (1857) 0 > (1857) 13 > (1857) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497915808a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.1940 121.9790 3.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4520 122.4620 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 122.1340 5.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4450 122.5940 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9890 122.2950 6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6710 120.8760 7.0020 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4350 119.9360 5.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 120.8040 8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0970 120.5640 9.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 120.3520 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0070 120.1260 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1670 120.1010 12.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7930 120.3060 11.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2440 120.5430 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7850 120.7850 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 119.6820 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 119.9520 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 121.2730 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 121.7450 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 123.0530 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0330 123.9660 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 123.4680 10.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9540 122.3450 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 122.0660 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.3450 12.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 119.7870 14.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.7880 14.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.6470 15.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7200 119.8990 13.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1690 123.3470 7.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4990 123.6260 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1370 123.2150 5.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 4 30 2 0 30 31 1 0 31 32 2 0 32 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 6 1 M END > (1858) 52_2H42_II260802140919497915808a > (1858) Cc1cc(C[NH+](C)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)ccn1 > (1858) -13.5 > (1858) 430.49 > (1858) 1.23 > (1858) 111.9 > (1858) 0.439 > (1858) 1 > (1858) 15 > (1858) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916335b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.4890 119.3940 6.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 119.1440 6.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 119.2410 7.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.5230 8.2250 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6110 121.6320 7.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5230 123.0080 7.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 123.7130 6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1620 122.8500 6.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3580 123.2680 4.9130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 121.2260 6.3500 S 0 0 0 0 0 0 0 0 0 0 0 0 31.3370 120.2990 9.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.8950 9.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1290 119.7150 11.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 119.9350 12.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9620 120.3440 12.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.5350 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0860 120.9920 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7210 122.4130 10.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4440 122.7720 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 121.7940 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1700 121.9430 9.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 120.6900 9.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5340 120.3110 9.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 119.7320 9.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7900 120.4340 10.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1350 120.0490 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0970 120.6170 13.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2060 14.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.9280 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.8020 15.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 119.7700 13.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 3 1 M END > (1859) 52_2H42_II260802140919497916335b > (1859) CC[NH2+]C(c1ccc(Cl)s1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1859) -13.5 > (1859) 455.95 > (1859) 2.7 > (1859) 111.2 > (1859) 0.428 > (1859) 1 > (1859) 13 > (1859) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497916907a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8860 123.5800 10.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 122.6910 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 123.1250 10.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.0220 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 121.7710 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 120.5180 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.3140 10.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.1510 9.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.1680 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 119.1190 7.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6380 119.5540 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.8840 6.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 121.2640 7.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 122.5960 7.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 122.6800 7.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1290 122.1550 6.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 123.6370 6.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.9310 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9480 119.8910 11.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 120.0480 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.2540 11.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.4550 13.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.0510 14.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.0730 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.0750 15.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6880 120.0190 13.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.4130 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 119.6520 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 120.9440 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 121.3890 10.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (1860) 52_2H42_II260802140919497916907a > (1860) Nc1nc2cc(-c3c(-c4nccn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1860) -13.5 > (1860) 401.43 > (1860) 2.58 > (1860) 112.4 > (1860) 0.544 > (1860) 0 > (1860) 15 > (1860) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497917722a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 30.3540 121.6880 5.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2260 120.8860 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4230 119.7790 6.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6100 119.3320 7.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.1570 8.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.0750 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 119.8000 10.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9340 119.7190 11.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 119.9300 12.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.2140 12.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.2800 11.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.5710 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 119.5160 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 119.8380 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 121.1670 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 121.6940 10.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 122.9840 10.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.9370 10.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 123.3470 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0090 122.1980 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 121.8580 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.3810 13.4500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.6220 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 120.1030 14.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.9870 16.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 119.8310 13.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9130 121.1200 7.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 122.2160 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2830 121.9600 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3150 123.5610 7.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 27 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1861) 52_2H42_II260802140919497917722a > (1861) Cc1ccc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1C(C)C > (1861) -13.5 > (1861) 402.46 > (1861) 3.67 > (1861) 99.5 > (1861) 0.545 > (1861) 0 > (1861) 16 > (1861) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497918378a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0510 118.8660 6.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1870 118.9770 7.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.3990 8.2830 N 0 0 1 0 0 0 0 0 0 0 0 0 30.8550 120.3300 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 120.0970 9.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8070 120.0200 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 120.1580 12.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6340 120.3720 12.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.4610 10.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5750 120.6740 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6290 119.5630 10.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 119.8240 10.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 121.1440 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.6180 10.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8240 122.9330 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8810 123.8470 9.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 123.3500 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 122.2210 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 121.9460 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.5500 13.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.2180 14.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.1760 14.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 120.1610 15.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.1010 13.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9450 121.4510 7.3940 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1990 120.8640 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3600 121.8520 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 123.2680 6.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0410 124.1660 6.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 123.7910 7.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3340 122.6910 8.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 1 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 9 4 1 0 19 10 2 0 31 25 1 0 24 7 1 0 18 13 1 0 M CHG 2 3 1 29 1 M END > (1862) 52_2H42_II260802140919497918378a > (1862) CC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC([NH3+])CC1 > (1862) -13.5 > (1862) 423.52 > (1862) 0.4 > (1862) 126.6 > (1862) 0.483 > (1862) 2 > (1862) 14 > (1862) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497918693a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2750 118.7750 6.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 118.9520 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.2860 8.0650 N 0 0 1 0 0 0 0 0 0 0 0 0 31.1240 120.2190 9.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.0180 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0160 119.9400 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.0570 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.2650 11.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 120.3610 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8190 120.6410 10.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 119.6100 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 119.9530 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 121.2790 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 121.8310 9.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 123.1190 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2790 124.0920 9.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 123.4420 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 122.2790 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 121.9150 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.4320 12.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1170 14.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9420 120.0560 14.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.0170 15.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 119.9910 13.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9840 121.5430 7.2880 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9470 122.8150 8.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 121.3310 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4580 122.0230 7.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6560 121.8910 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8020 121.1130 5.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7240 120.4280 4.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 120.5090 5.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 1 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 9 4 1 0 19 10 2 0 32 27 1 0 24 7 1 0 18 13 1 0 M CHG 1 3 1 M END > (1863) 52_2H42_II260802140919497918693a > (1863) CC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)c1ccncc1 > (1863) -13.5 > (1863) 430.49 > (1863) 2.0 > (1863) 111.9 > (1863) 0.447 > (1863) 1 > (1863) 12 > (1863) A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497919593a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8950 123.7880 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8620 122.8820 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 123.3200 10.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.2000 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 121.9360 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 120.6620 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.4420 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.3140 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.4080 8.5550 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0210 119.4580 7.4840 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0380 119.3650 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1530 120.7500 5.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2120 121.4520 6.5140 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1440 120.2990 6.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 121.8010 7.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4380 122.5500 7.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.1080 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8690 120.0330 11.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1540 12.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.3570 12.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.5360 13.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.1020 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8100 120.1230 14.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.1010 16.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.0970 13.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 119.5450 10.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 119.7960 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 121.1120 10.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.5700 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 6 11 12 1 0 13 12 1 6 13 14 1 0 13 15 1 0 15 16 1 6 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 15 9 1 0 25 19 1 0 14 10 1 0 M END > (1864) 52_2H42_II260802140919497919593a > (1864) Nc1nc2cc(-c3c(C4C5CCC(C5)C4O)ccc4c3OCC(=O)N4)ccn2n1 > (1864) -13.5 > (1864) 391.43 > (1864) 2.18 > (1864) 114.8 > (1864) 0.617 > (1864) 0 > (1864) 15 > (1864) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497919822b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.1650 123.6560 6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0660 122.1720 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4380 121.6080 6.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 121.4560 7.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 121.3090 7.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5290 120.1560 8.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0360 120.1040 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.8720 9.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 119.7870 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.9420 12.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.1780 12.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1910 120.2590 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 120.5040 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.4080 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 119.6850 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.0090 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.4940 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9750 122.8030 10.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0210 123.7270 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 123.2130 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 122.0800 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 121.7880 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.2850 13.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.5250 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9110 120.0480 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.9220 15.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6570 119.8320 13.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1310 121.1360 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 121.5980 5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4730 119.7240 5.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 122.0220 5.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 2 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1865) 52_2H42_II260802140919497919822b > (1865) CC1(C)OC(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C(C)(C)O1 > (1865) -13.5 > (1865) 423.47 > (1865) 2.78 > (1865) 113.0 > (1865) 0.666 > (1865) 0 > (1865) 15 > (1865) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920022a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.2060 122.0880 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 122.5520 7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8330 123.7570 6.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2710 123.9580 5.7790 S 0 0 0 0 0 0 0 0 0 0 0 0 30.7790 122.3370 6.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6780 121.8590 6.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8500 121.7500 6.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7070 120.4210 7.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.3440 8.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.2350 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.9850 10.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.8440 11.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 119.9520 12.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 120.1990 12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.3400 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7180 120.5940 10.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 119.5080 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.7990 10.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 121.1280 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 121.6260 10.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.9340 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0480 123.8700 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 123.3310 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 122.1900 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3040 121.8830 10.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.2550 13.4080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3930 120.4470 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 119.9560 14.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 119.7790 16.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 119.7850 13.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1866) 52_2H42_II260802140919497920022a > (1866) Cc1csc(=O)n1CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1866) -13.5 > (1866) 422.47 > (1866) 2.08 > (1866) 116.5 > (1866) 0.52 > (1866) 0 > (1866) 13 > (1866) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920130a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1850 124.0690 10.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0910 123.1260 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 123.4940 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 122.3530 10.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 122.0270 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7470 120.7320 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1980 120.4450 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0390 120.4420 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 120.7230 8.5480 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5110 121.3760 7.6430 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1030 122.8200 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2110 123.5780 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2060 122.6560 5.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 34.0920 122.2170 6.8040 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5190 121.4260 5.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8880 120.5640 6.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4310 119.7430 8.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1230 120.1690 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1460 119.4750 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.1720 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9430 119.9050 11.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1200 119.8970 12.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.1620 12.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.1950 13.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 119.7620 14.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.5890 14.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.3780 15.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 119.6420 13.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 119.6660 10.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 119.9830 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 121.3150 10.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 121.8300 10.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 9 17 1 6 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 16 10 1 0 19 17 1 0 28 22 1 0 M CHG 1 9 1 M END > (1867) 52_2H42_II260802140919497920130a > (1867) Nc1nc2cc(-c3c([NH+](C4CCC(F)CC4)C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1867) -13.5 > (1867) 437.5 > (1867) 2.27 > (1867) 99.0 > (1867) 0.582 > (1867) 1 > (1867) 15 > (1867) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497920933a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.0820 124.1050 10.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 123.1570 10.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 123.5210 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 122.3790 10.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 122.0430 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6780 120.7590 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 120.4490 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9480 120.2580 9.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.3200 8.1640 S 0 0 0 0 0 0 0 0 0 0 0 0 29.1120 119.5250 8.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2740 121.7170 7.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5100 119.4830 7.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 120.3110 5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3960 120.8440 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 121.9080 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9260 122.0420 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9970 121.6280 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8310 120.1710 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3770 119.6940 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 119.9770 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 119.8950 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0780 12.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7240 120.3520 12.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.6000 13.3420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 120.1300 14.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.0900 14.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 120.0620 15.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 120.0130 13.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.7010 10.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 120.0210 10.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 121.3490 10.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.8680 10.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M END > (1868) 52_2H42_II260802140919497920933a > (1868) Nc1nc2cc(-c3c(S(=O)(=O)CCC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1868) -13.5 > (1868) 455.54 > (1868) 3.05 > (1868) 128.7 > (1868) 0.605 > (1868) 0 > (1868) 14 > (1868) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497922110b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8410 123.5520 10.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 122.6600 10.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 123.1320 10.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 122.0280 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1030 121.8100 11.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 120.5490 11.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 120.4050 11.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8700 120.3620 10.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.4110 8.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1220 121.8230 8.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1740 122.2350 7.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2390 123.1580 7.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5260 122.6440 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2460 121.1560 6.9620 C 0 0 2 0 0 0 0 0 0 0 0 0 34.1540 120.3300 6.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2240 121.1630 5.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8780 121.0720 6.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 120.2350 10.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8450 120.1640 11.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.2030 12.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6510 120.3180 12.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8250 120.4160 13.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 119.9920 14.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 120.1100 15.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.1060 16.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 120.1530 13.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 119.4020 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 119.6100 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8950 120.9120 10.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6470 121.3460 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 14 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 11 1 0 26 20 1 0 M CHG 1 16 1 M END > (1869) 52_2H42_II260802140919497922110b > (1869) Nc1nc2cc(-c3c(CCC4CCC(C[NH3+])O4)ccc4c3OCC(=O)N4)ccn2n1 > (1869) -13.5 > (1869) 409.47 > (1869) 1.03 > (1869) 131.4 > (1869) 0.577 > (1869) 1 > (1869) 14 > (1869) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497924132a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 30.9970 123.0270 7.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3620 121.6190 7.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8810 121.4220 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9570 120.1760 6.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4790 119.8460 6.1850 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8690 119.2440 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.4780 8.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1800 120.2950 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 119.9930 10.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 119.8280 11.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 119.9410 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.2230 12.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2910 120.4110 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8420 120.6770 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 119.5930 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 119.8840 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 121.2100 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9040 121.7030 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1310 123.0060 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 123.9380 9.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 123.4030 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 122.2680 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4400 121.9630 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3770 13.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3040 119.9020 14.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 119.8070 14.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2370 119.6960 16.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.7870 13.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8490 121.2380 6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 7 2 1 0 13 8 1 0 23 14 2 0 29 2 1 0 28 11 1 0 22 17 1 0 M END > (1870) 52_2H42_II260802140919497924132a > (1870) CC12CCC(CC1c1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)C2 > (1870) -13.5 > (1870) 389.46 > (1870) 3.6 > (1870) 94.5 > (1870) 0.698 > (1870) 0 > (1870) 11 > (1870) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497924596a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 36.3520 121.5470 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0380 122.2270 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8300 123.5150 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1560 123.8810 7.4080 S 0 0 0 0 0 0 0 0 0 0 0 0 32.8320 122.3140 6.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4220 121.8730 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 120.4880 7.0440 N 0 0 2 0 0 0 0 0 0 0 0 0 30.3350 119.7040 6.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5930 119.1790 7.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.4380 8.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7910 120.3320 9.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 120.1400 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 120.0540 10.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.1520 12.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6270 120.3410 12.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0220 120.4340 10.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 120.6580 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 119.5590 10.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 119.8220 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8400 121.1340 10.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5790 121.6080 10.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 122.9160 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8070 123.8320 10.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 123.3260 10.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7260 122.2000 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 121.9220 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 120.4980 13.1070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 120.0990 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.1120 14.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 120.0900 15.6230 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 120.0900 13.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8820 121.5420 6.5990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 7 6 1 6 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 5 32 2 0 32 2 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 7 1 M END > (1871) 52_2H42_II260802140919497924596a > (1871) Cc1csc(C[NH+]2CCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1 > (1871) -13.5 > (1871) 448.53 > (1871) 1.6 > (1871) 111.9 > (1871) 0.437 > (1871) 1 > (1871) 15 > (1871) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497926427a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.7570 123.9120 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 122.9980 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 123.4220 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 122.2940 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0810 122.0200 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5210 120.7430 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 120.5160 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.4860 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2840 120.6430 8.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2080 120.0620 7.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7100 118.8030 6.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2720 121.0570 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 122.1520 5.9640 N 0 0 1 0 0 0 0 0 0 0 0 0 33.3240 122.2300 6.9670 C 0 0 2 0 0 0 0 0 0 0 0 0 34.0410 123.5200 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4300 124.0710 5.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5810 122.8310 4.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6550 121.8080 5.5720 C 0 0 2 0 0 0 0 0 0 0 0 0 32.2030 120.2990 9.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7480 120.1450 10.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.1680 12.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5430 120.3520 11.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6910 120.4200 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2310 120.0410 14.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 120.0010 14.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2630 119.9000 15.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4940 120.0300 13.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5630 119.6330 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 119.8940 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8040 121.2130 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5390 121.6840 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 13 12 1 1 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 18 17 1 6 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 18 14 1 0 M CHG 1 13 1 M END > (1872) 52_2H42_II260802140919497926427a > (1872) Nc1nc2cc(-c3c(CC(O)C[NH+]4C5CCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (1872) -13.5 > (1872) 421.48 > (1872) 0.03 > (1872) 119.2 > (1872) 0.432 > (1872) 1 > (1872) 14 > (1872) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497927596c RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 31.3580 123.2910 7.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0040 121.9710 7.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0090 120.9900 8.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8210 119.7050 7.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3540 119.4030 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2900 118.1090 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 120.5350 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 120.6170 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 120.1490 9.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 119.7960 11.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.8880 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0230 120.3360 12.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.7100 10.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1670 121.1690 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8040 122.5860 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 122.9500 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 121.9810 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2160 122.1410 10.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 120.8980 9.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5480 120.5270 9.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7620 119.9350 10.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 120.6240 10.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 120.2360 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.4780 13.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5210 119.8380 14.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9900 119.5440 14.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.2650 15.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.5460 13.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1873) 52_2H42_II260802140919497927596c > (1873) CCC(CC(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1873) -13.5 > (1873) 379.46 > (1873) 3.85 > (1873) 94.5 > (1873) 0.702 > (1873) 0 > (1873) 12 > (1873) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497928030b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.4130 120.5750 9.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 120.9070 9.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6080 119.9270 9.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7100 120.5770 10.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0600 120.1530 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0250 121.0540 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4170 120.5660 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2620 120.4070 9.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7950 120.6860 8.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6210 120.0200 7.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 121.0080 6.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8070 122.4510 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0630 123.2790 6.6600 C 0 0 1 0 0 0 0 0 0 0 0 0 33.7790 122.3520 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 121.1940 6.6440 C 0 0 2 0 0 0 0 0 0 0 0 0 34.6240 121.8570 5.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 34.4570 121.2070 4.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0450 123.2930 5.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4070 123.6000 4.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 120.0260 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0880 119.7660 11.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.8910 12.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9160 120.2930 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0750 120.5070 13.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 119.8890 14.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.6810 14.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.4930 15.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 119.6470 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 122.4670 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4050 122.8630 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 121.9300 10.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 122.1270 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 13 12 1 6 13 14 1 0 15 14 1 1 15 16 1 0 16 17 1 6 16 18 1 0 18 19 1 6 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 15 11 1 0 28 22 1 0 18 13 1 0 M END > (1874) 52_2H42_II260802140919497928030b > (1874) Nc1nc2cc(-c3c(CCC4CC5CC4C(O)C5O)ccc4c3OCC(=O)N4)ccn2n1 > (1874) -13.5 > (1874) 435.48 > (1874) 1.62 > (1874) 135.0 > (1874) 0.489 > (1874) 0 > (1874) 9 > (1874) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497928881a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.4260 123.9900 6.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 122.9670 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8150 123.3700 7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 121.5060 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 121.2680 7.9510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8450 120.3270 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 118.9660 7.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0640 118.1690 6.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 118.6230 6.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 119.9350 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 120.8100 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 120.8310 9.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 120.3890 9.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1650 119.9750 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.9830 11.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.4100 11.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.8360 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1030 121.3010 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7580 122.7260 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4680 123.0930 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 122.1200 10.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1420 122.2820 10.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7060 121.0280 10.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4340 120.6560 9.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6560 120.0620 10.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 120.7540 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1300 120.3620 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1200 120.4940 12.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 119.7460 13.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9760 119.4970 14.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 119.1760 15.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7900 119.5880 13.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1875) 52_2H42_II260802140919497928881a > (1875) CC(C)CC(c1ccncc1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1875) -13.5 > (1875) 428.5 > (1875) 3.88 > (1875) 107.4 > (1875) 0.499 > (1875) 0 > (1875) 13 > (1875) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497929829b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1820 123.8670 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.9300 10.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 123.3190 10.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 122.1790 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 121.8650 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8540 120.5760 10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3000 120.3060 10.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1670 120.1670 9.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6990 120.3020 8.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7920 119.8940 7.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 121.0760 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8150 121.2060 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5380 122.0710 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9010 122.0020 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3250 120.8960 6.0310 S 0 0 0 0 0 0 0 0 0 0 0 0 34.6850 120.5040 5.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.9150 10.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0350 119.7930 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.9380 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8200 120.1960 12.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.3040 13.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.4740 14.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.9910 14.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3960 119.8400 15.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 119.7960 13.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8890 119.5020 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5900 119.8030 10.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 121.1300 10.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 121.6320 10.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 2 0 25 19 1 0 M END > (1876) 52_2H42_II260802140919497929829b > (1876) Nc1nc2cc(-c3c(CCCc4ccsc4)ccc4c3OCC(=O)N4)ccn2n1 > (1876) -13.5 > (1876) 405.48 > (1876) 3.55 > (1876) 94.5 > (1876) 0.53 > (1876) 0 > (1876) 11 > (1876) A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497931151a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.6840 122.2580 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3170 123.2590 5.9170 S 0 0 0 0 0 0 0 0 0 0 0 0 33.8730 122.3510 5.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 122.3380 6.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 123.3180 6.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0070 122.6750 7.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3540 121.3400 7.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.1440 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2780 120.0740 9.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6400 119.8330 10.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1240 119.7910 11.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2500 119.9850 12.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 120.2270 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 120.2770 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9530 120.5410 10.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9880 119.4620 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 119.7590 10.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 121.0880 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 121.5930 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2500 122.8990 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3150 123.8390 10.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 123.2880 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1720 122.1450 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5430 121.8320 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.4760 13.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 120.1070 14.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.0710 14.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.0780 15.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7570 119.9610 13.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 121.1350 6.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1877) 52_2H42_II260802140919497931151a > (1877) CSCc1ccc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)o1 > (1877) -13.5 > (1877) 421.48 > (1877) 3.36 > (1877) 107.7 > (1877) 0.509 > (1877) 0 > (1877) 12 > (1877) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497931347a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 31.4070 122.9930 7.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 121.6630 7.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3880 120.4700 7.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.1880 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8730 120.1630 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2460 119.8970 10.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8230 119.8510 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0320 120.0560 12.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6620 120.3120 12.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.3660 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6200 120.6440 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6200 119.5730 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 119.8800 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 121.2100 10.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.7210 10.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 123.0180 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0000 123.9620 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 123.3990 10.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.2550 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 121.9310 10.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.5740 13.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1820 14.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 120.1410 14.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1450 16.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6290 120.0280 13.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9410 121.7000 6.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8850 120.4990 6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7300 123.0120 6.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1878) 52_2H42_II260802140919497931347a > (1878) CC(=CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1878) -13.5 > (1878) 377.45 > (1878) 3.45 > (1878) 94.5 > (1878) 0.679 > (1878) 0 > (1878) 14 > (1878) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497932000a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9910 123.6290 10.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9010 122.7210 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 123.1560 10.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 122.0450 10.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 121.7990 11.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6640 120.5540 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.3580 11.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9740 120.3020 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5170 120.6090 8.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 121.9940 8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8920 121.8540 6.9420 N 0 0 2 0 0 0 0 0 0 0 0 0 31.7790 120.5130 6.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8920 120.3520 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5630 121.6630 4.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2140 122.3540 6.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 34.2850 123.8530 5.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6550 124.5320 6.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3470 122.1260 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 120.0250 10.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 119.8080 11.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 119.8870 12.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7090 120.1640 12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8650 120.2150 13.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.3160 14.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.7900 15.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.5510 16.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.6580 13.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7530 119.4250 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.6450 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 120.9460 10.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 121.4100 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 16 17 1 0 15 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 M CHG 2 11 1 14 1 M END > (1879) 52_2H42_II260802140919497932000a > (1879) Nc1nc2cc(-c3c(CC[NH+]4CC[NH2+]C(CO)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1879) -13.5 > (1879) 425.49 > (1879) -2.33 > (1879) 135.8 > (1879) 0.311 > (1879) 2 > (1879) 16 > (1879) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932240b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8210 123.9150 10.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 123.0090 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 123.4310 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 122.3190 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 122.0470 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5700 120.7800 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0370 120.5460 11.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8450 120.4620 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.5980 8.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 119.7210 7.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2280 120.1860 6.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8500 121.3300 6.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5560 121.6200 7.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 122.7830 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7730 122.5710 7.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6920 123.7340 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 122.9940 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2210 120.2040 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 120.0580 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0210 120.1500 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.3890 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.5340 13.3960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.0010 14.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 120.0000 14.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.9210 15.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6280 120.0220 13.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 119.6810 11.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 119.9420 10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8540 121.2510 10.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 121.7130 10.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 13 9 1 0 17 15 1 0 26 20 1 0 M END > (1880) 52_2H42_II260802140919497932240b > (1880) Nc1nc2cc(-c3c(-c4nncn4CC4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1880) -13.5 > (1880) 402.42 > (1880) 1.98 > (1880) 125.3 > (1880) 0.535 > (1880) 0 > (1880) 15 > (1880) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932587c RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.9240 119.2760 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3410 120.3550 8.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5760 121.7730 7.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 122.0680 7.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 123.3320 6.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6410 124.2830 6.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 123.3970 6.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3990 124.0680 5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4470 122.6640 4.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6090 122.0980 6.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 120.2320 9.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.9940 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8350 119.8910 10.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0240 120.0200 12.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6530 120.2580 11.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.3680 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6270 120.6350 10.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 119.5600 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 119.8540 10.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 121.1750 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.6730 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 122.9740 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 123.9070 10.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 123.3600 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 122.2260 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 121.9160 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8280 120.4490 13.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3480 120.0220 14.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.9830 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3780 119.9350 15.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 119.9370 13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 7 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1881) 52_2H42_II260802140919497932587c > (1881) CC(CNC(=O)C1CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1881) -13.5 > (1881) 420.47 > (1881) 2.33 > (1881) 123.6 > (1881) 0.582 > (1881) 0 > (1881) 13 > (1881) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497932774a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 28.2620 119.7320 6.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6410 119.1220 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 117.9620 6.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 119.8970 7.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.9640 8.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.6490 9.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 120.4820 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9170 120.1960 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0970 120.0920 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7140 120.2670 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.5410 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.7360 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.6060 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 119.8380 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 121.1470 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 121.5880 10.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 122.9020 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8450 123.7930 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 123.3570 10.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 122.2470 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 122.0030 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.1360 13.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.1630 14.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9360 119.7500 14.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.4550 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.7900 13.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 119.7450 6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 120.5400 5.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4670 119.8620 4.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 121.9460 5.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1882) 52_2H42_II260802140919497932774a > (1882) CC(=O)N(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)CC(C)C > (1882) -13.5 > (1882) 408.46 > (1882) 2.31 > (1882) 114.8 > (1882) 0.669 > (1882) 0 > (1882) 13 > (1882) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933044a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.1250 119.6930 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 119.3090 6.6140 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3740 119.1350 7.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 120.4280 8.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0450 120.2860 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 120.0850 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9220 119.9200 11.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0560 119.9680 12.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6840 120.1750 12.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1630 120.3340 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.5880 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.4960 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 119.7800 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 121.1070 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.5950 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 122.9050 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0260 123.8360 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 123.3100 10.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.1740 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 121.8740 10.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.1800 13.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.4030 14.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7950 119.9220 14.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 119.7280 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.7840 13.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 121.4960 7.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4350 122.6660 8.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5630 123.3050 6.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 122.6020 5.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 121.4710 6.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.3390 5.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 1 0 10 5 1 0 20 11 2 0 30 26 1 0 25 8 1 0 19 14 1 0 M END > (1883) 52_2H42_II260802140919497933044a > (1883) CC1CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c2ncnn2C1 > (1883) -13.5 > (1883) 417.43 > (1883) 1.69 > (1883) 128.5 > (1883) 0.504 > (1883) 0 > (1883) 13 > (1883) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933167a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.5150 121.9220 7.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3810 121.4590 6.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1460 121.3070 6.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3350 120.8580 5.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.6040 6.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 121.4140 7.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 30.5070 122.5870 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.4970 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4990 119.9990 7.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 120.2670 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4140 120.0510 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.8360 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 119.8650 12.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 120.1010 12.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1760 120.2960 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.5890 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.5220 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.8380 10.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 121.1740 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 121.6930 10.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0250 122.9960 10.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0990 123.9510 10.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 123.3710 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 122.2180 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8840 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.1110 13.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.2310 14.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.7430 14.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5150 15.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6810 119.6390 13.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9790 120.6760 4.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6380 121.0720 4.7860 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 4 31 2 0 31 32 1 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1884) 52_2H42_II260802140919497933167a > (1884) Cc1nc(CC(C)C(=O)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cs1 > (1884) -13.5 > (1884) 448.51 > (1884) 3.14 > (1884) 124.5 > (1884) 0.449 > (1884) 0 > (1884) 13 > (1884) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933282a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1670 123.9610 10.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1210 123.0410 10.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.4430 10.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 122.3170 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4670 122.0220 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8940 120.7420 10.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.4980 10.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2420 120.3810 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8270 120.4850 8.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4950 119.7120 7.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0970 119.8190 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.6500 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4980 119.9780 5.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.8600 7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 122.0430 6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 121.9500 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 120.1620 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0930 120.0520 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 120.1500 12.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8640 120.3680 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.5280 13.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.0740 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9020 120.0630 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.0020 15.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 120.0540 13.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9150 119.6640 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6020 119.9470 10.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 121.2610 10.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 121.7470 10.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 16 9 1 0 M END > (1885) 52_2H42_II260802140919497933282a > (1885) Nc1nc2cc(-c3c(C45CCC(CC4)CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1885) -13.5 > (1885) 389.46 > (1885) 3.53 > (1885) 94.5 > (1885) 0.699 > (1885) 0 > (1885) 16 > (1885) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497933993a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8070 119.5390 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.1440 7.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4740 120.7670 8.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0830 120.5370 9.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 120.3950 9.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9950 120.1590 11.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 120.0760 12.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.2290 11.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2250 120.4660 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 120.6310 10.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 119.4900 10.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5530 119.7000 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 120.9970 10.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 121.4160 10.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 122.7280 10.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 123.6030 10.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 123.2020 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 122.1060 10.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.8860 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 120.1000 13.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.1630 14.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.7850 14.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5270 15.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7070 119.8150 13.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 121.2300 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1530 122.3390 6.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 120.9020 5.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5630 121.9530 4.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5930 122.6920 5.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8940 121.5550 6.4300 S 0 0 0 0 0 0 0 0 0 0 0 0 34.8100 120.2670 7.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 119.7980 6.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 32 27 1 0 24 7 1 0 18 13 1 0 M END > (1886) 52_2H42_II260802140919497933993a > (1886) CC(Oc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)N1CCSCC1 > (1886) -13.5 > (1886) 454.51 > (1886) 1.65 > (1886) 124.1 > (1886) 0.61 > (1886) 0 > (1886) 14 > (1886) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934227c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.5030 123.9150 9.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4440 122.9770 10.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 123.3500 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3530 122.2150 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7050 121.8900 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1420 120.6150 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.3370 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5560 120.2510 9.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2450 120.3940 8.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4850 121.8110 7.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 30.4240 122.2990 6.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 121.5330 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 121.4460 5.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 121.1400 3.4000 S 0 0 0 0 0 0 0 0 0 0 0 0 33.9020 121.2200 3.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1760 121.4670 5.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 121.5910 5.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 121.8450 7.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8820 122.0200 7.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8890 120.0090 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2360 119.8400 11.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.9210 12.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.1700 12.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.2070 13.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.3790 14.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7230 119.8780 14.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0430 119.6770 16.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 119.7280 13.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 119.5570 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 119.8660 9.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 121.1840 9.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2780 121.6940 9.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 6 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 18 10 1 0 28 22 1 0 17 13 2 0 M END > (1887) 52_2H42_II260802140919497934227c > (1887) Nc1nc2cc(-c3c(CC4CCc5sccc5C4=O)ccc4c3OCC(=O)N4)ccn2n1 > (1887) -13.5 > (1887) 445.5 > (1887) 3.36 > (1887) 111.6 > (1887) 0.5 > (1887) 0 > (1887) 12 > (1887) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497934943a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.4600 121.5880 7.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 121.2620 6.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 120.5120 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1260 121.1140 6.7050 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9740 122.4180 5.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 121.4060 7.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3330 120.1370 8.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7690 120.1240 9.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1560 119.9180 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7550 119.8690 11.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.0450 12.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.2640 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9790 120.2960 11.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5230 120.5780 11.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5230 119.5300 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 119.8340 11.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8250 121.1380 10.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5750 121.6400 10.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 122.9200 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8760 123.8500 10.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 123.2840 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 122.1590 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1290 121.8380 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7870 120.4090 13.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.6750 14.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8910 120.2240 14.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 120.1390 16.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.9800 13.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1050 119.2600 7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 119.0070 6.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8680 120.2230 5.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1888) 52_2H42_II260802140919497934943a > (1888) C=CCC1(C)CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (1888) -13.5 > (1888) 420.47 > (1888) 2.48 > (1888) 107.0 > (1888) 0.625 > (1888) 0 > (1888) 17 > (1888) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497935544a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1980 120.7600 3.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3500 121.6530 4.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2290 121.7150 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3900 122.3380 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2890 122.4290 7.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 121.8960 7.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8430 121.9870 8.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 120.6180 8.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7120 119.4660 7.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 120.3820 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 120.1290 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.9200 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0700 119.9590 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.2200 12.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.4490 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 120.7540 11.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 119.7140 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 120.0430 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 121.3620 10.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.8890 10.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 123.1610 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1320 124.1050 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.5140 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 122.3780 10.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 122.0370 10.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8800 120.3240 13.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 119.8030 14.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.7240 14.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.5760 16.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6540 119.7630 13.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 121.2890 5.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 121.1890 5.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1889) 52_2H42_II260802140919497935544a > (1889) COc1ccc(CC(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1889) -13.5 > (1889) 430.47 > (1889) 3.06 > (1889) 116.7 > (1889) 0.5 > (1889) 0 > (1889) 13 > (1889) A:HOH86;A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497936318b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 32.0770 123.0440 7.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8380 122.1270 6.5900 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6960 120.6610 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.3490 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0720 120.1840 9.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.9920 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9550 119.8640 11.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 119.9460 12.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.1610 11.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.2880 10.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.5470 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 119.4670 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 119.7700 10.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 121.1040 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 121.6160 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 122.9210 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0940 123.8650 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3360 123.3020 10.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 122.1540 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3530 121.8380 10.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8420 120.1950 13.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.4350 14.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 119.9490 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.7590 15.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.7890 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 32.9390 122.2990 5.5240 N 0 0 1 0 0 0 0 0 0 0 0 0 33.5640 123.7100 5.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0050 123.7230 6.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9330 122.7730 5.3170 N 0 0 2 0 0 0 0 0 0 0 0 0 36.8470 123.4950 4.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2290 121.5890 4.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9670 121.1620 5.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 1 27 28 1 0 28 29 1 0 29 30 1 6 29 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 26 1 0 25 8 1 0 19 14 1 0 M CHG 2 26 1 29 1 M END > (1890) 52_2H42_II260802140919497936318b > (1890) CC(CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CC[NH+](C)CC1 > (1890) -13.5 > (1890) 437.55 > (1890) -0.96 > (1890) 103.4 > (1890) 0.412 > (1890) 2 > (1890) 12 > (1890) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937252a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.1980 124.2160 10.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 123.2270 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 123.5410 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9800 122.3650 10.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 121.9750 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.6650 10.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1330 120.3220 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9970 120.2790 9.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.3900 8.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7090 119.4490 7.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6070 119.8070 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 120.9750 6.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 121.3740 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3190 122.7300 7.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 122.7160 7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3070 123.5230 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1300 122.8340 5.1310 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6210 124.6800 6.1730 F 0 0 0 0 0 0 0 0 0 0 0 0 34.6180 123.8230 6.3800 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 120.1610 9.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9320 120.0080 11.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.0110 12.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7080 120.1780 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.1750 13.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.3860 14.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9060 119.9480 14.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.7640 15.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6520 119.8400 13.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6270 119.6490 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 120.0210 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0080 121.3680 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 121.9410 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 28 22 1 0 M END > (1891) 52_2H42_II260802140919497937252a > (1891) Nc1nc2cc(-c3c(-n4ncnc4CCC(F)(F)F)ccc4c3OCC(=O)N4)ccn2n1 > (1891) -13.5 > (1891) 444.38 > (1891) 2.38 > (1891) 125.3 > (1891) 0.495 > (1891) 0 > (1891) 14 > (1891) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937787a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.3420 119.2640 5.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 119.1760 7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 118.8340 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.5000 7.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7850 121.6320 7.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2870 121.6720 7.3110 N 0 0 2 0 0 0 0 0 0 0 0 0 32.7680 123.0780 7.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2550 123.1510 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0800 122.1900 7.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5720 120.9680 6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 121.0800 6.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.3240 9.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 120.0550 9.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.9290 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 120.0640 11.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.3280 11.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.4600 10.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 120.7310 10.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4760 119.6540 10.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 119.9600 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7700 121.2930 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5220 121.8030 10.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 123.1100 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 124.0550 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 123.4880 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6870 122.3410 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0720 122.0200 10.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 120.5310 12.8610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.0340 14.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8730 119.9960 14.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.9430 15.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.9620 13.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 6 5 1 6 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1892) 52_2H42_II260802140919497937787a > (1892) CC(C)C(C[NH+]1CC=CCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1892) -13.5 > (1892) 433.54 > (1892) 1.89 > (1892) 99.0 > (1892) 0.534 > (1892) 1 > (1892) 14 > (1892) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497937919a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 31.3490 123.1640 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0490 122.0050 7.3520 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0160 122.4650 6.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5450 120.7190 8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0330 120.4510 9.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.1680 9.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9440 119.9290 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1300 119.9870 12.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.2720 11.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2000 120.4980 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 120.7510 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 119.6870 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 119.9790 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 121.2890 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 121.8150 9.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0250 123.1050 10.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 124.0570 10.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 123.4670 10.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 122.3190 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2790 121.9990 10.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9190 120.2900 12.9810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5500 120.3910 14.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9630 119.8490 14.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.5900 15.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.7310 13.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 121.7140 6.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 121.2210 7.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2590 120.1980 6.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3630 119.5040 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7890 120.2840 8.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9270 121.6670 7.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5480 122.2900 7.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 10 5 1 0 20 11 2 0 32 27 1 0 25 8 1 0 19 14 1 0 M CHG 1 27 1 M END > (1893) 52_2H42_II260802140919497937919a > (1893) CC(O)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C[NH+]1CCOCC1 > (1893) -13.5 > (1893) 439.5 > (1893) -0.48 > (1893) 128.4 > (1893) 0.423 > (1893) 1 > (1893) 12 > (1893) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497938908a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8350 121.9880 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 121.8600 7.5990 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7550 120.4310 8.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 120.2710 9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5620 120.0600 9.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0340 119.8960 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 119.9620 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7870 120.1910 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.3420 10.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8530 120.6110 10.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9020 119.5360 10.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 119.8290 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.1500 10.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 121.6460 10.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1070 122.9400 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1550 123.8690 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 123.3320 10.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0480 122.2010 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 121.8940 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8720 120.2290 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.3780 14.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8360 119.9120 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2660 119.7210 15.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6370 119.7790 13.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 122.3840 7.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 123.4940 7.7000 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 121.5790 6.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4000 122.0640 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3430 120.9230 5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9380 120.2210 4.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5250 120.2460 4.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 120.3580 5.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 32 27 1 0 24 7 1 0 18 13 1 0 M END > (1894) 52_2H42_II260802140919497938908a > (1894) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)N1CCOCC1 > (1894) -13.5 > (1894) 436.47 > (1894) 1.35 > (1894) 124.1 > (1894) 0.633 > (1894) 0 > (1894) 14 > (1894) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939203a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.7730 118.9510 6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3220 120.1530 7.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9040 120.1440 9.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2910 119.9490 9.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 119.9360 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0680 120.1080 11.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.3070 11.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0980 120.3340 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 120.5760 10.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 119.4730 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3590 119.7410 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 121.0600 10.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 121.5290 10.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 122.8350 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8760 123.7450 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 123.2530 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 122.1330 10.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 121.8570 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.5400 12.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.1720 13.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.2000 14.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 120.2380 15.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6620 120.1130 13.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 121.4250 6.9460 N 0 0 2 0 0 0 0 0 0 0 0 0 29.3890 122.0280 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7580 121.2930 5.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 122.3260 6.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1670 122.9460 7.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2220 123.8860 7.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6420 123.9480 5.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7700 122.8750 4.9190 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 6 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 8 3 1 0 18 9 2 0 31 27 1 0 23 6 1 0 17 12 1 0 M CHG 1 24 1 M END > (1895) 52_2H42_II260802140919497939203a > (1895) CC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+](C)Cc1cccs1 > (1895) -13.5 > (1895) 435.53 > (1895) 2.15 > (1895) 99.0 > (1895) 0.446 > (1895) 1 > (1895) 15 > (1895) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497939354a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.9910 122.9050 7.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7940 122.4560 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5790 122.2640 6.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 121.8550 5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4350 121.5080 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 121.9030 7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2050 120.7220 7.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.4920 9.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1700 120.3150 9.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 120.0780 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 120.0260 11.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.2040 11.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.4350 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5110 120.6120 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5930 119.4700 10.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.6850 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 120.9870 10.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4930 121.4100 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6290 122.7270 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6310 123.6060 10.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 123.1990 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6190 122.0990 10.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 121.8740 10.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.1090 12.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.2100 14.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8990 119.7830 14.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5270 15.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7680 13.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5970 121.7810 4.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8090 122.1690 5.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 4 29 2 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1896) 52_2H42_II260802140919497939354a > (1896) Cc1nc(CCCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n[nH]1 > (1896) -13.5 > (1896) 404.43 > (1896) 1.91 > (1896) 136.1 > (1896) 0.462 > (1896) 0 > (1896) 13 > (1896) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497939783a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.4630 119.5040 7.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.7970 8.3140 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3630 121.8740 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4080 123.0440 7.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 121.3920 6.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8180 122.2410 5.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 122.8550 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1290 121.7690 5.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0250 120.5080 9.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 120.3280 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9600 120.0920 11.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.0470 12.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7490 120.2280 12.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.4500 10.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.6170 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 119.4790 10.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4610 119.6980 10.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 120.9980 10.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 121.4230 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 122.7340 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8530 123.6140 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 123.2040 10.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 122.1040 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2280 121.8740 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.1420 13.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4890 120.2420 14.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 119.8190 14.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.5730 15.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.7970 13.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1897) 52_2H42_II260802140919497939783a > (1897) CC(C(=O)NC1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1897) -13.5 > (1897) 392.42 > (1897) 1.69 > (1897) 123.6 > (1897) 0.621 > (1897) 0 > (1897) 11 > (1897) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497940604a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 26.8950 119.8640 7.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2330 120.5400 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3680 119.5400 6.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7460 118.1980 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 119.3510 7.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 120.6780 8.5740 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7650 121.4800 7.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2060 120.4060 10.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 120.1370 10.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0580 119.8870 11.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1840 119.8870 12.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.1370 12.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.3970 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8720 120.6560 10.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8820 119.5740 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5790 119.8690 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 121.1940 10.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9360 121.6930 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1650 122.9940 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2320 123.9290 10.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 123.3870 10.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 122.2490 10.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4780 121.9400 10.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 120.1960 13.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 119.6120 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 119.5610 14.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 119.3880 16.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6930 119.6560 13.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1898) 52_2H42_II260802140919497940604a > (1898) CCC(C)CC(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1898) -13.5 > (1898) 379.46 > (1898) 3.85 > (1898) 94.5 > (1898) 0.702 > (1898) 0 > (1898) 14 > (1898) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:A779;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941740a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.4000 122.9140 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3080 122.5870 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9650 122.1970 8.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 120.7690 8.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2470 119.7890 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 119.5980 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4190 118.2720 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 119.4620 6.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3280 120.4980 9.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 120.0680 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1170 119.8170 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9790 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9490 120.4020 12.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4710 120.6780 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0560 121.0940 10.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6420 122.4960 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3520 122.8250 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 121.8320 10.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 121.9550 10.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 120.6990 9.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4750 120.2930 9.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7050 119.7700 9.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 120.4880 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1400 120.1400 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0910 120.6110 13.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.0420 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.7970 14.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4120 119.6060 15.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 119.7360 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1899) 52_2H42_II260802140919497941740a > (1899) C#CCN(CC1CC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1899) -13.5 > (1899) 388.43 > (1899) 2.16 > (1899) 97.8 > (1899) 0.65 > (1899) 0 > (1899) 11 > (1899) A:H613;A:N661;A:N662;A:S663;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497941829a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 24.1550 123.7320 10.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1110 122.8280 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 123.2510 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0600 122.1350 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4510 121.8700 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9020 120.5920 10.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3730 120.3790 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2450 120.3790 9.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7980 120.5590 8.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5730 122.0490 7.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 122.2130 6.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 121.2450 5.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 119.8470 5.8950 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6320 119.2360 6.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4880 119.8560 7.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7810 119.9540 7.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 120.1510 9.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1150 119.9390 11.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2540 119.9480 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8940 120.1660 12.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.1400 13.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5380 120.1890 14.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9810 119.7590 14.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.5210 15.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7660 119.7110 13.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9400 119.4850 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6210 119.7420 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 121.0560 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9220 121.5200 10.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 13 12 1 1 13 14 1 0 14 15 1 0 13 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 15 9 1 0 25 19 1 0 16 9 1 0 M CHG 1 15 1 M END > (1900) 52_2H42_II260802140919497941829a > (1900) Nc1nc2cc(-c3c(C45CCCC(C[NH2+]4)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1900) -13.5 > (1900) 391.46 > (1900) 1.27 > (1900) 111.1 > (1900) 0.609 > (1900) 1 > (1900) 14 > (1900) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497942306a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.3150 123.4210 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1530 122.2110 6.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6110 122.3930 7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 121.8750 5.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9360 120.8310 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6000 120.7680 7.2690 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5970 120.6050 8.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1380 120.4310 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 120.1480 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 119.9560 11.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 120.0260 12.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.2720 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2700 120.4620 10.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8050 120.6350 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9070 119.4930 10.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5910 119.7060 10.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 121.0050 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 121.4280 10.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 122.7480 10.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9610 123.6260 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 123.2130 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 122.1110 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3000 121.8900 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.2760 13.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.3550 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 119.9010 14.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.6780 15.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.8070 13.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 7 1 M END > (1901) 52_2H42_II260802140919497942306a > (1901) CC1(C)CCC1[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1901) -13.5 > (1901) 379.44 > (1901) 1.69 > (1901) 111.2 > (1901) 0.6 > (1901) 1 > (1901) 13 > (1901) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497942624a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.3090 122.1020 7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8890 122.5620 7.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5870 123.9040 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8880 121.4990 7.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 121.5830 6.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5360 120.6190 5.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1710 119.5830 6.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6530 119.4670 7.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 120.4410 8.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0170 120.2540 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.9240 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9070 119.7200 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0880 119.8420 12.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.1620 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3660 10.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.6780 10.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.6240 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.9570 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.2980 10.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 121.8350 10.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 123.1360 10.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1880 124.1020 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 123.4920 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 122.3300 10.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 121.9790 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.2330 13.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4960 120.3240 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9030 119.7720 14.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.5390 15.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.6110 13.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1902) 52_2H42_II260802140919497942624a > (1902) CC(C)c1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1902) -13.5 > (1902) 401.43 > (1902) 2.89 > (1902) 120.3 > (1902) 0.541 > (1902) 0 > (1902) 14 > (1902) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497944091a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.8820 123.7390 10.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 122.8480 10.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 123.2960 10.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 122.1850 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2080 121.9460 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6950 120.6850 10.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1610 120.5040 10.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0050 120.5550 9.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.7860 8.4600 N 0 0 1 0 0 0 0 0 0 0 0 0 30.7210 122.1740 7.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0010 122.0130 6.3620 C 0 0 1 0 0 0 0 0 0 0 0 0 32.2230 121.1200 6.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.9150 6.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7460 119.6700 7.4580 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6800 119.8440 6.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 121.2570 5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3860 120.3680 9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9350 120.1290 11.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 120.0800 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7290 120.2670 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.1820 13.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4700 120.2080 14.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9320 119.8080 14.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.5440 15.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6730 119.8150 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.5560 10.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 119.7850 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 121.0900 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.5320 10.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 6 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 16 11 1 0 M CHG 1 9 1 M END > (1903) 52_2H42_II260802140919497944091a > (1903) Nc1nc2cc(-c3c([NH+]4CC5C=CC4CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1903) -13.5 > (1903) 389.44 > (1903) 1.17 > (1903) 99.0 > (1903) 0.572 > (1903) 1 > (1903) 15 > (1903) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497944437a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.9120 124.0220 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 123.0750 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 123.4460 10.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7800 122.2980 10.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1630 121.9690 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 120.6740 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 120.3870 10.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8330 120.1590 9.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3310 120.1800 8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 121.4450 7.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5620 121.7470 6.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 122.6990 8.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 123.6170 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 122.7090 6.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 121.2860 6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 119.8810 9.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7540 119.8460 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.0720 12.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 120.3380 11.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7690 120.6240 13.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.2020 14.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 120.1750 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.1990 15.6330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 120.0550 13.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 119.6050 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 119.9210 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8600 121.2570 10.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6160 121.7700 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 10 1 0 24 18 1 0 M CHG 1 11 1 M END > (1904) 52_2H42_II260802140919497944437a > (1904) Nc1nc2cc(-c3c(CC4([NH3+])CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1904) -13.5 > (1904) 379.44 > (1904) 1.41 > (1904) 122.2 > (1904) 0.635 > (1904) 1 > (1904) 14 > (1904) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497945052b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 36.0960 122.0220 5.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7990 122.3330 4.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8300 121.8940 5.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1780 122.8150 6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5170 124.2790 6.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 122.3460 7.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8230 120.9940 7.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.5230 8.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1830 120.3200 9.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.8560 9.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9660 119.6560 11.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1360 119.9100 12.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8300 120.3720 12.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.5900 10.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 121.0740 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6110 122.4940 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3340 122.8850 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 121.9390 10.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 122.1220 10.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5880 120.8850 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3230 120.5380 9.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5340 119.9140 9.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 120.5820 10.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 120.1670 10.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.6870 13.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.1680 14.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 119.8800 14.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 119.7370 15.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6360 119.7220 13.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 120.1000 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4540 120.5410 5.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1080 119.5580 4.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 2 0 31 32 1 0 31 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1905) 52_2H42_II260802140919497945052b > (1905) COc1c(C)cc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cc1C > (1905) -13.5 > (1905) 429.48 > (1905) 3.53 > (1905) 103.8 > (1905) 0.514 > (1905) 0 > (1905) 12 > (1905) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497945711b RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 34.9760 120.9620 5.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9550 121.7260 6.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5450 122.9600 7.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6970 121.2420 6.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3850 121.6670 7.5260 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3460 122.3740 6.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8460 122.6600 5.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.4730 8.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8630 119.1060 7.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1520 120.3790 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 120.1590 10.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0510 120.0590 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2040 120.1680 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.3810 12.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.4910 10.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.7290 10.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 119.6240 10.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5620 119.8900 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 121.2110 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 121.6850 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0710 122.9970 10.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1170 123.9140 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 123.4150 10.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 122.2880 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4080 122.0060 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9750 120.5520 13.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.0920 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9540 120.1010 14.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.0580 15.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7430 120.0860 13.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 4 5 1 0 5 6 1 6 6 7 1 0 5 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1906) 52_2H42_II260802140919497945711b > (1906) CC(C)=CC(CO)C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1906) -13.5 > (1906) 407.47 > (1906) 2.99 > (1906) 114.8 > (1906) 0.56 > (1906) 0 > (1906) 13 > (1906) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945772b RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1660 124.0890 10.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.1420 10.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.4960 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0230 122.3540 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3970 122.0130 10.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.7180 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.4580 10.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1370 120.3560 9.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8280 120.5910 8.0850 N 0 0 2 0 0 0 0 0 0 0 0 0 31.7500 119.9030 7.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5220 120.5630 5.7440 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0290 120.7830 5.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 121.6640 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 121.9770 7.6300 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4910 122.7910 6.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1420 121.9260 5.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1280 122.2810 5.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4960 120.0620 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 119.8830 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 119.9950 12.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7560 120.2800 11.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.4560 12.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 119.9900 14.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 119.8860 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2550 119.7830 15.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.8490 13.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 119.6750 10.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 120.0050 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 121.3310 10.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 121.8580 10.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 2 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 16 11 1 0 M CHG 1 9 1 M END > (1907) 52_2H42_II260802140919497945772b > (1907) Nc1nc2cc(-c3c([NH+]4CC5CCC4CC5=O)ccc4c3OCC(=O)N4)ccn2n1 > (1907) -13.5 > (1907) 405.44 > (1907) 0.58 > (1907) 116.0 > (1907) 0.574 > (1907) 1 > (1907) 13 > (1907) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497945923a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.2480 123.4510 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 122.6520 6.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1590 121.1980 7.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.6760 8.1430 N 0 0 2 0 0 0 0 0 0 0 0 0 30.7030 120.4140 9.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.1810 9.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6870 119.9550 10.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 119.9790 11.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5460 120.2300 11.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.4510 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4690 120.7470 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4570 119.7020 10.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1540 120.0320 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 121.3610 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5410 121.9000 10.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 123.1930 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8790 124.1570 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 123.5340 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7100 122.3760 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0900 122.0280 10.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7450 120.2470 13.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1790 14.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.7780 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.5400 15.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5420 119.7340 13.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2150 119.5270 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 119.9630 7.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9860 118.8220 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 26 28 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 4 1 M END > (1908) 52_2H42_II260802140919497945923a > (1908) CCC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1908) -13.5 > (1908) 381.46 > (1908) 1.64 > (1908) 99.0 > (1908) 0.624 > (1908) 1 > (1908) 16 > (1908) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497946663c RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.9710 123.3440 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5560 121.9480 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 120.8450 8.2480 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6430 119.5190 7.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2500 119.1030 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 120.1160 7.1760 F 0 0 0 0 0 0 0 0 0 0 0 0 29.2170 118.6720 5.7690 F 0 0 0 0 0 0 0 0 0 0 0 0 28.8200 118.0840 7.8240 F 0 0 0 0 0 0 0 0 0 0 0 0 31.2160 120.5510 9.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5900 120.2970 9.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 120.0160 11.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 119.9910 12.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 120.2350 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.5040 10.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9000 120.7450 10.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9340 119.6430 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 119.9170 10.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 121.2420 10.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 121.7210 10.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 123.0320 10.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.9530 10.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 123.4470 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0890 122.3150 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4760 122.0280 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 120.1720 13.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 120.1930 14.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0330 119.7190 14.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.4320 15.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7940 119.6930 13.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1909) 52_2H42_II260802140919497946663c > (1909) CCC(CC(F)(F)F)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1909) -13.5 > (1909) 405.38 > (1909) 3.76 > (1909) 94.5 > (1909) 0.689 > (1909) 0 > (1909) 13 > (1909) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948422b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.9180 123.7590 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 122.8700 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 123.2940 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 122.1970 10.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2670 121.9380 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7450 120.6840 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2020 120.4670 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0880 120.5140 9.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.7720 8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7030 122.2440 7.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9640 122.4230 6.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2980 121.9030 5.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6180 120.6430 5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9250 120.5090 5.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4920 121.7080 5.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 33.5190 122.5310 5.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.3210 9.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9590 120.0740 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0850 120.0330 12.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.2330 11.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.1610 12.9880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3650 120.2170 14.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.7880 14.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 119.5310 15.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5980 119.7700 13.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8380 119.5880 10.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 119.8360 9.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.1290 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 121.5760 10.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 2 0 25 19 1 0 M END > (1910) 52_2H42_II260802140919497948422b > (1910) Nc1nc2cc(-c3c(CCCc4cnoc4)ccc4c3OCC(=O)N4)ccn2n1 > (1910) -13.5 > (1910) 390.4 > (1910) 2.47 > (1910) 120.6 > (1910) 0.537 > (1910) 0 > (1910) 12 > (1910) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948554b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.0280 124.2440 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9060 123.2680 10.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 123.5470 10.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7980 122.3970 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1620 121.9990 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 120.7420 11.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9220 120.3860 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1890 10.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.3110 8.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7520 119.0310 8.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0400 120.9300 7.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 121.3950 6.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 121.9290 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1120 121.4110 6.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7940 122.3000 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9590 121.5860 8.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5790 120.5100 7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5490 119.4470 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1130 119.9620 6.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 119.9200 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.8190 11.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 119.9900 12.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.2750 12.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7320 120.5180 13.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2610 120.0770 14.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 120.0030 15.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 119.9680 16.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.9100 13.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4310 119.7660 11.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 120.1380 11.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 121.4450 11.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 122.0190 10.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 3 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 14 1 0 28 22 1 0 M CHG 1 14 1 M END > (1911) 52_2H42_II260802140919497948554b > (1911) Nc1nc2cc(-c3c(C(O)C#CC[NH+]4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1911) -13.5 > (1911) 433.49 > (1911) 0.41 > (1911) 119.2 > (1911) 0.445 > (1911) 1 > (1911) 14 > (1911) A:HOH86;A:H613;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948559a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 29.6650 122.0380 6.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0130 121.9880 6.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8600 123.0350 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2080 123.1560 7.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0610 123.2140 8.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3380 120.6860 7.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3570 120.3820 8.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9350 120.2380 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.9860 10.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8210 119.8510 11.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 119.9700 12.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6200 120.2190 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 120.3420 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 120.5960 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 119.5080 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.7910 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9410 121.1110 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 121.5990 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 122.9000 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9710 123.8250 10.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2000 123.3040 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 122.1730 10.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2290 121.8750 10.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7470 120.2980 13.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3400 120.4560 14.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.9840 14.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.8210 16.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 119.8140 13.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1912) 52_2H42_II260802140919497948559a > (1912) CC(=CCO)CCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1912) -13.5 > (1912) 379.42 > (1912) 2.18 > (1912) 114.8 > (1912) 0.586 > (1912) 0 > (1912) 13 > (1912) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497948610a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3860 122.6640 7.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1380 122.2710 6.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3040 122.5510 5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 122.9270 7.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 122.0100 7.7750 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7150 122.0350 6.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0870 121.0220 5.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0260 119.5880 6.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 119.4920 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2060 120.5530 8.0590 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5730 120.3180 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 120.0540 9.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3110 119.8660 11.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3720 119.9420 12.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0280 120.1920 11.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.3710 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1740 120.5710 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2690 119.4740 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 119.7130 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 120.9970 10.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1810 121.4280 10.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3150 122.7010 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3150 123.5610 10.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5870 123.1390 10.6380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2990 122.0710 10.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 121.8310 10.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0590 120.2080 12.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5340 120.3750 14.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.8660 14.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2860 119.6420 15.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7830 119.7310 13.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (1913) 52_2H42_II260802140919497948610a > (1913) C[NH+](C)CC1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1913) -13.5 > (1913) 421.53 > (1913) 1.73 > (1913) 99.0 > (1913) 0.596 > (1913) 1 > (1913) 12 > (1913) A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497948719a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.7750 123.1310 7.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 121.7210 7.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8930 121.0290 8.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3540 120.6960 9.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 120.4480 9.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2040 120.1150 10.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 120.0270 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9530 120.2620 11.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4580 120.5930 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 120.8130 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0870 119.7140 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 119.9710 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 121.2740 10.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0440 121.7360 9.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1880 123.0300 10.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2090 123.9300 10.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 123.4550 10.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1480 122.3430 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5350 122.0740 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0400 120.1270 12.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.1260 14.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0120 119.6370 14.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 119.2940 15.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8130 119.6700 13.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 119.7480 7.3800 C 0 0 2 0 0 0 0 0 0 0 0 0 30.3520 119.8050 5.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1630 119.5120 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 120.5840 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6830 118.1020 6.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 27 29 1 0 9 4 1 0 19 10 2 0 27 25 1 0 24 7 1 0 18 13 1 0 M END > (1914) 52_2H42_II260802140919497948719a > (1914) COC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1OC1(C)C > (1914) -13.5 > (1914) 395.42 > (1914) 2.17 > (1914) 116.3 > (1914) 0.65 > (1914) 0 > (1914) 11 > (1914) A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949446a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.3270 122.7540 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1590 122.0390 6.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8520 122.6180 7.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 121.9760 6.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7720 120.5320 6.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0100 119.9750 7.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 118.7600 7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.9300 8.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9830 120.6230 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3650 120.4470 10.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8870 120.1640 11.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.0650 12.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.2410 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1170 120.5220 11.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6550 120.7010 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5650 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.7870 10.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 121.0920 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 121.5210 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.8360 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8200 123.7180 10.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 123.3020 10.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 122.1980 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1660 121.9640 10.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7750 120.0930 13.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3560 120.1690 14.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8040 119.7320 14.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2780 119.4340 15.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 119.7590 13.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 119.9330 5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2880 120.6810 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3790 120.1080 6.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 30 1 0 30 31 1 0 31 32 2 0 31 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1915) 52_2H42_II260802140919497949446a > (1915) CN1CCN(C(=O)Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1=O > (1915) -13.5 > (1915) 435.44 > (1915) 0.15 > (1915) 135.2 > (1915) 0.598 > (1915) 0 > (1915) 13 > (1915) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949456a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.2160 123.0830 6.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 123.0460 7.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2600 122.9410 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 121.6070 7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 121.3660 6.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5730 119.7590 6.0630 S 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 119.3510 7.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6460 120.4220 8.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1160 120.2630 9.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 119.9920 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 119.8380 11.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 119.9410 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7650 120.2070 12.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.3820 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8020 120.6690 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.6010 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 119.9180 10.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1340 121.2550 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8990 121.7760 10.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 123.0790 10.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2030 124.0320 10.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 123.4520 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.2990 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4100 121.9650 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9000 120.3590 13.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3700 119.8970 14.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8690 119.8170 14.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.7160 15.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6580 119.7980 13.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1916) 52_2H42_II260802140919497949456a > (1916) CCCc1cscc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1916) -13.5 > (1916) 405.48 > (1916) 3.99 > (1916) 94.5 > (1916) 0.535 > (1916) 0 > (1916) 13 > (1916) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497949609b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3440 120.5430 9.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 120.8800 9.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5550 119.9150 9.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 120.5690 10.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0120 120.1560 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 121.0600 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.5730 10.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1810 120.3490 9.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6890 120.5480 8.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 121.9900 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1980 122.3480 6.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4890 122.0960 5.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7380 122.4270 5.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6970 123.0090 5.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8940 123.3280 5.4060 F 0 0 0 0 0 0 0 0 0 0 0 0 34.4320 123.2650 7.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1850 122.9350 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6120 119.6010 7.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 119.4320 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5210 119.9580 9.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0430 119.7670 10.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2310 119.9660 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9050 120.3710 11.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0890 120.6480 13.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5160 120.1140 14.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.9000 14.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4920 119.7730 15.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7700 119.7910 13.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6220 122.4600 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 122.8470 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 121.9120 10.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 122.1040 10.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 9 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 17 11 1 0 M END > (1917) 52_2H42_II260802140919497949609b > (1917) Nc1nc2cc(-c3c(C4(Cc5ccc(F)cc5)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1917) -13.5 > (1917) 429.46 > (1917) 3.72 > (1917) 94.5 > (1917) 0.516 > (1917) 0 > (1917) 10 > (1917) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497949645c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8970 123.7020 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 122.7980 10.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1350 123.2280 10.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 122.1140 10.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 121.8460 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6150 120.5740 11.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0730 120.3570 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 120.2030 10.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3860 120.2480 8.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2960 120.9580 7.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 121.5350 6.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 122.2420 6.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3540 122.2080 6.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7240 122.6350 7.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 36.1210 122.4110 7.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 36.6010 122.2260 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4390 121.6170 5.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.0380 10.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 120.0030 11.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 120.1290 12.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 120.3030 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 120.4770 13.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3110 120.1590 14.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 120.1650 15.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 120.1640 16.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5800 120.1060 13.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 119.4680 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 119.7250 10.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9160 121.0350 10.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.4950 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 13 1 0 26 20 1 0 M END > (1918) 52_2H42_II260802140919497949645c > (1918) Nc1nc2cc(-c3c(CC#CCC4=NOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1918) -13.5 > (1918) 402.41 > (1918) 2.02 > (1918) 116.1 > (1918) 0.648 > (1918) 0 > (1918) 15 > (1918) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497950088a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 23.8300 123.7120 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.8220 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 123.2760 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 122.1690 10.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 121.9250 10.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6510 120.6580 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1160 120.4590 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9420 120.4860 9.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 120.7280 8.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5020 121.4240 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 122.8370 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8040 122.9470 6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2630 121.6860 6.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 120.7290 7.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5100 121.5830 5.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6120 122.9940 5.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7160 123.9170 6.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3280 120.2700 9.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.0330 11.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.0170 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.2290 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 120.1670 13.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4720 120.2690 14.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9130 119.8030 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4150 119.5430 15.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6450 119.7580 13.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 119.5320 10.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 119.7650 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 121.0710 10.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 121.5110 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 10 2 0 26 20 1 0 17 12 1 0 M END > (1919) 52_2H42_II260802140919497950088a > (1919) Nc1nc2cc(-c3c(Cc4cc5n(n4)CCC5)ccc4c3OCC(=O)N4)ccn2n1 > (1919) -13.5 > (1919) 401.43 > (1919) 2.04 > (1919) 112.4 > (1919) 0.543 > (1919) 0 > (1919) 13 > (1919) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497951917a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1180 123.8480 10.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0620 122.9130 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.3070 10.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 122.1680 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 121.8590 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 120.5710 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2460 120.3120 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1130 120.1630 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.2700 8.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0840 119.1790 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6260 119.1970 6.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 120.3720 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2540 121.4950 6.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 121.4460 7.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 122.7240 8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 123.0490 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7060 123.8670 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.8910 9.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9760 119.7840 11.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1250 119.9540 12.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7660 120.2190 12.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8810 120.3460 13.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.5350 14.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8790 120.0480 14.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3400 119.9120 15.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.8300 13.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.4900 10.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 119.7850 10.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 121.1120 10.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 121.6100 10.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 17 15 1 0 26 20 1 0 M END > (1920) 52_2H42_II260802140919497951917a > (1920) Nc1nc2cc(-c3c(-c4cncnc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1920) -13.5 > (1920) 399.41 > (1920) 2.64 > (1920) 120.3 > (1920) 0.543 > (1920) 0 > (1920) 14 > (1920) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497952136b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 35.0760 123.3860 5.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7640 123.7400 6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8710 122.6860 7.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8100 122.1890 6.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 121.1160 6.8020 N 0 0 2 0 0 0 0 0 0 0 0 0 31.3650 120.1180 5.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1380 119.4200 6.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 119.2800 7.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.5470 8.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8140 120.4050 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2000 120.1950 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7880 120.0800 11.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 120.1680 12.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6240 120.3730 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0200 120.5000 11.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5550 120.7140 11.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 119.5990 11.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 119.8480 10.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 121.1600 10.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 121.6140 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7710 122.9210 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.8190 10.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 123.3560 10.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 122.2450 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1070 121.9870 10.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8170 120.5180 13.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.0800 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8870 120.0770 14.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.0270 15.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6100 120.0740 13.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8790 121.6920 7.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (1921) 52_2H42_II260802140919497952136b > (1921) CCCC[NH+]1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1921) -13.5 > (1921) 423.5 > (1921) 1.07 > (1921) 108.2 > (1921) 0.567 > (1921) 1 > (1921) 15 > (1921) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497952218a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.4150 122.3500 4.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 122.2900 6.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8080 122.7560 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 123.1320 6.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6490 122.3420 6.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 120.9350 6.4480 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4500 119.8090 7.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.2800 8.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9900 120.2220 9.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.0460 9.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9420 120.0070 11.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1310 120.1410 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7500 120.3240 12.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 120.3710 10.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7090 120.5960 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 119.4950 10.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 119.7600 10.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 121.0720 10.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 121.5440 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 122.8440 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9660 123.7550 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2150 123.2640 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 122.1430 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2780 121.8660 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.5200 13.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4670 120.1360 14.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1710 14.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5060 120.1820 15.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 120.1200 13.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4370 120.9350 6.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 6 30 1 0 30 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1922) 52_2H42_II260802140919497952218a > (1922) CC1(C)OCC(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1922) -13.5 > (1922) 409.45 > (1922) 2.39 > (1922) 113.0 > (1922) 0.68 > (1922) 0 > (1922) 13 > (1922) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497953312a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.3850 123.5280 7.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 122.4140 6.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 122.6720 6.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3190 121.4740 5.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 34.3870 121.3680 4.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 120.4620 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 121.0210 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6230 120.3380 7.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1250 119.0040 7.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0750 120.2430 9.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.0010 9.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0260 119.9140 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2230 120.0670 11.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8540 120.3180 11.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.4200 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 120.6780 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 119.5780 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 119.8530 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 121.1770 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 121.6590 10.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 122.9710 10.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0740 123.8960 10.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 123.3830 10.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.2500 10.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3770 121.9600 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.5370 12.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5560 120.0970 14.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0640 120.0580 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 120.0200 15.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8080 119.9960 13.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1923) 52_2H42_II260802140919497953312a > (1923) Cc1nn(C)cc1C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1923) -13.5 > (1923) 403.45 > (1923) 2.5 > (1923) 112.4 > (1923) 0.544 > (1923) 0 > (1923) 13 > (1923) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953414b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.6290 119.5230 7.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.6630 8.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 31.6880 121.0330 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9270 120.3590 6.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 122.1850 7.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4580 122.6570 6.7990 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3760 124.0160 6.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3500 123.7750 7.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 35.8140 123.7320 6.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 120.4110 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 120.0970 9.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 119.8520 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0480 119.9210 12.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6930 120.2250 12.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1710 120.4680 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.7590 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 119.6880 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 120.0030 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.3410 10.4410 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 121.8570 10.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 123.1620 10.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1060 124.1140 10.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 123.5380 10.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.3880 10.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 122.0560 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8130 120.2350 13.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.3570 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.7880 14.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2560 119.5230 15.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.6540 13.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 6 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 6 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1924) 52_2H42_II260802140919497953414b > (1924) CC(C(=O)NC1CC1C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1924) -13.5 > (1924) 406.45 > (1924) 1.94 > (1924) 123.6 > (1924) 0.608 > (1924) 0 > (1924) 13 > (1924) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953777a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.2190 123.8750 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 122.9640 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 121.4580 7.4800 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0410 120.8950 6.0920 C 0 0 1 0 0 0 0 0 0 0 0 0 32.1120 121.1830 5.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8760 119.4050 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0580 119.3770 7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.6450 8.3890 N 0 0 1 0 0 0 0 0 0 0 0 0 31.0120 120.3930 9.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3730 120.0820 9.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 119.8390 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 119.9050 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7420 120.2070 12.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.4450 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 120.7420 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 119.6970 10.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 120.0290 10.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 121.3590 10.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.9020 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0700 123.1970 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1620 124.1630 10.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 123.5370 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 122.3760 10.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 122.0260 10.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.2390 13.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.2070 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.7230 14.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.4630 15.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6610 119.6390 13.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 6 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 3 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M CHG 1 8 1 M END > (1925) 52_2H42_II260802140919497953777a > (1925) CCC1C(C)CC[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1925) -13.5 > (1925) 393.47 > (1925) 1.64 > (1925) 99.0 > (1925) 0.628 > (1925) 1 > (1925) 15 > (1925) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497953883b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 31.4410 119.7000 5.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 119.6860 7.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2300 119.3770 7.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9170 120.9430 8.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 31.7060 122.0670 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3200 123.2820 7.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 123.9240 6.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5340 123.0660 6.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 121.9410 7.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 120.5990 9.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 120.1230 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1380 119.7850 11.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2830 119.9050 12.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9770 120.3690 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.7290 10.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1280 121.2350 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8110 122.6640 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 123.0660 10.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 122.1240 10.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2040 122.3230 10.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 121.0850 10.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4740 120.7500 9.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6770 120.0970 10.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 120.7570 10.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1470 120.3290 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1140 120.5480 13.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4880 119.9140 14.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.6070 14.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3880 119.3430 15.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7600 119.5780 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 2 1 6 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1926) 52_2H42_II260802140919497953883b > (1926) CC(C)C(c1ccco1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1926) -13.5 > (1926) 403.44 > (1926) 3.69 > (1926) 107.7 > (1926) 0.538 > (1926) 0 > (1926) 12 > (1926) A:H613;A:N661;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954380a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.9010 122.4050 5.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 122.5570 5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6700 121.7170 6.4910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2140 122.1220 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 123.2380 8.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.9470 8.3740 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0330 120.6220 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4180 120.4280 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9580 120.1510 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1230 120.0850 12.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7470 120.2890 12.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.5530 10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 120.7800 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 119.6730 10.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.9340 10.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 121.2510 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 121.7180 10.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 123.0310 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 123.9440 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 123.4550 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 122.3310 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 122.0570 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.1910 13.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4820 120.2420 14.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.7920 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.5050 15.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.7910 13.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7120 119.9070 7.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9740 118.6560 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4720 118.8710 7.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 120.4100 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5610 119.7870 5.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 31 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1927) 52_2H42_II260802140919497954380a > (1927) CCN1C(=O)C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)N(CC)C1=O > (1927) -13.5 > (1927) 435.44 > (1927) 1.65 > (1927) 135.2 > (1927) 0.595 > (1927) 0 > (1927) 14 > (1927) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497954734a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.8760 124.3030 5.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7700 123.0180 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1580 122.6260 7.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0790 121.8880 5.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6880 121.7860 6.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5370 120.5010 7.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 120.3980 8.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.1810 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3310 119.8990 9.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8780 119.6890 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0670 119.7630 12.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 120.0400 12.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.2450 10.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.4950 10.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7200 119.4040 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4120 119.6820 10.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 121.0000 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7290 121.4890 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9140 122.7950 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9680 123.7250 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 123.1920 10.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 122.0570 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 121.7630 10.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.0620 13.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.1920 14.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.6600 14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3940 119.4160 15.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.5290 13.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5730 123.0140 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 123.2590 7.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 1 0 30 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 6 1 M END > (1928) 52_2H42_II260802140919497954734a > (1928) CC1(C)CC([NH2+]Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CO1 > (1928) -13.5 > (1928) 409.47 > (1928) 0.94 > (1928) 120.4 > (1928) 0.59 > (1928) 1 > (1928) 13 > (1928) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955063a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.7580 121.3110 5.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6880 122.1270 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1520 123.2900 7.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 122.4360 5.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2930 121.5730 6.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8540 120.1970 6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3490 119.4170 7.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.2700 8.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0120 120.2300 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.0560 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 120.0340 11.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 120.1740 12.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.3430 12.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1490 120.3750 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6880 120.5630 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 119.4270 10.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 119.6500 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 120.9580 10.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 121.3880 10.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 122.7070 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8640 123.5930 10.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 123.1700 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 122.0640 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 121.8290 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.5360 13.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3250 120.1630 14.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 120.2200 14.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 120.2460 16.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.1690 13.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 5 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1929) 52_2H42_II260802140919497955063a > (1929) CC1(C)OC1CCCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1929) -13.5 > (1929) 393.45 > (1929) 2.81 > (1929) 107.1 > (1929) 0.646 > (1929) 0 > (1929) 13 > (1929) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497955201b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8750 123.7250 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 122.8450 10.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 123.3130 10.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.2120 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 121.9880 10.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 120.7320 10.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.5590 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.6570 9.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6140 120.9700 8.1040 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9770 119.7540 7.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4830 120.0710 6.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.9480 5.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 121.0450 5.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6950 121.6890 7.2410 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3770 123.1930 7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3180 123.9540 7.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.4570 9.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9840 120.1630 10.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1490 120.0710 12.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7730 120.2670 11.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9080 120.1320 13.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.1630 14.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 119.7200 14.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.4080 15.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 119.7540 13.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 119.5870 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 119.8000 10.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 121.1010 10.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.5260 10.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 14 9 1 0 25 19 1 0 M CHG 1 12 1 M END > (1930) 52_2H42_II260802140919497955201b > (1930) Nc1nc2cc(-c3c(C4CC[NH2+]CC4CO)ccc4c3OCC(=O)N4)ccn2n1 > (1930) -13.5 > (1930) 395.44 > (1930) -0.03 > (1930) 131.4 > (1930) 0.492 > (1930) 1 > (1930) 14 > (1930) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497955688b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.0440 117.9230 6.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7800 119.1330 6.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4860 119.7130 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.9330 8.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8020 120.6490 9.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1920 120.4240 9.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7990 120.1630 11.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0230 120.1130 12.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6430 120.3320 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0230 120.6130 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5620 120.8540 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 119.7770 11.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 120.0500 11.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 121.3500 10.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5870 121.8240 10.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 123.1030 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 124.0080 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.5090 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 122.4000 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1350 122.1150 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 120.3400 13.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 119.7730 14.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 119.7370 14.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5010 119.5460 15.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.8670 13.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2500 121.4710 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5580 120.9050 6.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 121.4790 5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8670 119.6590 5.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (1931) 52_2H42_II260802140919497955688b > (1931) CC1=CC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C=C(C)C1 > (1931) -13.5 > (1931) 387.44 > (1931) 3.69 > (1931) 94.5 > (1931) 0.654 > (1931) 0 > (1931) 15 > (1931) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497956041b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.1620 122.0060 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8530 122.2150 7.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2230 122.1380 5.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2860 123.6230 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 123.6760 7.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 31.4340 123.4040 8.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 122.6890 6.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4000 121.2060 6.8680 C 0 0 2 0 0 0 0 0 0 0 0 0 31.2880 120.4220 5.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4600 120.5490 7.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9660 120.3550 9.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.2200 9.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9150 120.0440 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0280 11.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7100 120.1900 11.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 120.3580 10.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6610 120.5590 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 119.4300 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 119.6640 10.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 120.9730 10.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6580 121.4130 10.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 122.7280 10.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8220 123.6210 10.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 123.1800 10.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 122.0710 10.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 121.8240 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 120.1440 12.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.3330 14.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.9070 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4300 119.7050 15.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.8340 13.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 121.0920 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 8 32 1 0 32 2 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1932) 52_2H42_II260802140919497956041b > (1932) CC1(C)CC(O)CC(C)(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1932) -13.5 > (1932) 435.53 > (1932) 3.43 > (1932) 114.8 > (1932) 0.581 > (1932) 0 > (1932) 13 > (1932) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956245a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.2120 122.2420 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 122.4870 7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3440 123.8640 7.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 121.4110 7.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3300 121.2680 6.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 120.2280 6.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6240 119.6860 7.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.4690 8.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0370 120.3220 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3800 119.9600 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9030 119.7890 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9680 12.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7330 120.3010 12.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.4590 11.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7420 120.7560 10.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7220 119.7030 10.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 120.0330 10.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 121.3700 10.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.9020 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.1970 10.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 124.1570 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 123.5540 10.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.3980 10.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 122.0500 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8760 120.4250 13.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.5400 14.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.9890 14.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.7970 16.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6220 119.7780 13.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1933) 52_2H42_II260802140919497956245a > (1933) CC(C)n1nccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1933) -13.5 > (1933) 389.42 > (1933) 2.75 > (1933) 112.4 > (1933) 0.557 > (1933) 0 > (1933) 14 > (1933) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497956605a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.2250 123.7560 10.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2120 122.8690 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 123.2370 10.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1640 122.1560 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 121.8570 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0300 120.6410 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.3820 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3800 120.3320 9.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9310 120.5810 8.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 122.0210 7.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4340 122.2250 6.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4880 121.6520 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3360 120.5480 6.1980 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8470 119.7120 5.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2620 119.8060 4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1140 118.6300 5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9550 118.7340 4.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7290 119.3840 3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4950 119.7350 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 120.0550 9.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1910 119.8190 11.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 119.8650 12.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9460 120.1450 11.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 120.1360 12.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5580 120.2180 14.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 119.6990 14.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.4390 15.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7710 119.6020 13.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 119.6270 9.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 119.9120 9.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 121.1660 10.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 121.6470 9.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 13 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 18 15 1 0 M END > (1934) 52_2H42_II260802140919497956605a > (1934) Nc1nc2cc(-c3c(N4CCCC(OC5CCC5)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1934) -13.5 > (1934) 434.5 > (1934) 2.85 > (1934) 107.0 > (1934) 0.65 > (1934) 0 > (1934) 13 > (1934) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957194a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.7370 119.8620 4.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3710 120.1660 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3860 120.7340 6.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 120.0160 7.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 120.9050 7.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.4010 8.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0790 120.2920 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 120.1020 10.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 119.9570 11.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 120.0020 12.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.1900 12.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.3370 11.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.5510 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 119.4410 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 119.7040 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 121.0260 10.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 121.4940 10.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 122.8070 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0310 123.7180 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 123.2350 10.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.1080 10.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3070 121.8300 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.1800 13.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.3690 14.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8720 119.9410 14.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 119.7630 16.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6440 119.8310 13.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 122.1890 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2280 122.0710 6.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 33.9710 123.1930 6.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0610 123.6760 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 2 0 28 29 1 0 29 30 1 0 30 31 1 0 29 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1935) 52_2H42_II260802140919497957194a > (1935) CCc1nc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1CC > (1935) -13.5 > (1935) 417.47 > (1935) 2.68 > (1935) 112.4 > (1935) 0.516 > (1935) 0 > (1935) 12 > (1935) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957326a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.7570 120.5290 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7190 121.9610 4.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6700 122.1360 5.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2920 121.6660 4.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 121.9840 5.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 121.1470 6.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 119.7000 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9090 119.1270 7.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8430 118.6930 6.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3960 120.2880 8.4120 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9930 120.2320 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 120.0630 10.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 120.0090 11.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.1130 12.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 120.2680 12.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1570 120.3280 10.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 120.5020 10.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 119.4900 11.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 119.7950 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 121.0730 10.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 121.6360 11.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 122.9000 10.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 123.8730 10.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 123.2120 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 122.0460 10.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.6930 10.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.3920 13.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.1640 14.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.1300 14.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.1160 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6680 120.0730 13.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 121.5570 7.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 9 1 M END > (1936) 52_2H42_II260802140919497957326a > (1936) CCCCC=C1CC([NH3+])C(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1936) -13.5 > (1936) 433.54 > (1936) 2.91 > (1936) 122.2 > (1936) 0.422 > (1936) 1 > (1936) 15 > (1936) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497957454a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.1710 119.7790 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3370 119.1610 5.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6080 119.9720 5.9530 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2710 121.4310 5.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2770 122.4030 6.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3080 122.3280 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 120.9400 8.2910 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3500 120.6410 9.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 120.4240 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1480 120.1510 11.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2330 120.0800 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 120.2630 12.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4180 120.5250 10.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9650 120.6470 10.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0410 119.5100 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7170 119.7370 10.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 121.0450 10.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9850 121.5060 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 122.8200 10.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1860 123.7210 10.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 123.2590 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 122.1430 10.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4950 121.9000 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9210 120.1340 13.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.1710 14.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 119.7550 14.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.4630 15.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.7850 13.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3230 119.8330 7.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 2 1 M END > (1937) 52_2H42_II260802140919497957454a > (1937) C[NH2+]C1CCCC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1937) -13.5 > (1937) 393.47 > (1937) 1.53 > (1937) 111.2 > (1937) 0.625 > (1937) 1 > (1937) 14 > (1937) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497958178a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.6320 123.7340 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2530 123.0760 6.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3240 124.0010 7.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 121.7370 7.4360 N 0 0 2 0 0 0 0 0 0 0 0 0 33.6240 120.9520 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1820 120.9040 7.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6920 121.0000 6.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5530 120.3310 5.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 119.5900 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3810 119.5240 8.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 120.1680 8.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0590 120.0720 9.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4370 119.8520 9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9780 119.7730 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1540 119.9420 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7890 120.1960 12.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.2720 10.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7710 120.5870 10.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 119.5450 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 119.8820 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 121.2190 10.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 121.7550 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1270 123.0500 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2300 124.0110 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 123.3970 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0290 122.2400 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 121.8870 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.3280 13.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5640 120.6120 14.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.0920 14.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4590 119.9590 15.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7050 119.8370 13.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 4 1 M END > (1938) 52_2H42_II260802140919497958178a > (1938) CC(C)[NH+](C)c1ncccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1938) -13.5 > (1938) 430.49 > (1938) 1.93 > (1938) 111.9 > (1938) 0.456 > (1938) 1 > (1938) 15 > (1938) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958424a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 30.3730 121.4170 5.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0900 120.8690 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1570 119.9330 6.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2890 119.6210 8.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 120.3570 8.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8440 120.2290 10.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1970 119.8690 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7790 119.7050 11.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0100 119.8990 12.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6580 120.2460 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 120.4070 11.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6150 120.7580 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5600 119.7630 11.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 120.1280 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 121.4490 10.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 122.0120 10.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0260 123.2780 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1440 124.2490 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 123.5790 10.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 122.4260 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 122.0400 10.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8540 120.3850 13.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.5180 14.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9410 14.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.7460 16.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.7090 13.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7450 121.2020 7.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8860 122.1460 7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6520 123.5420 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1280 123.4990 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9890 121.9660 6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 27 2 1 0 31 28 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1939) 52_2H42_II260802140919497958424a > (1939) Cc1cnc(-c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)n1C1CCC1 > (1939) -13.5 > (1939) 415.46 > (1939) 3.21 > (1939) 112.4 > (1939) 0.531 > (1939) 0 > (1939) 15 > (1939) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958751b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 33.7890 123.2580 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 123.4050 6.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2520 123.0710 7.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6290 121.8210 7.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 121.7110 6.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5570 120.4710 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 119.7950 7.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5070 120.6540 7.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0320 120.4050 9.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 120.1490 9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9790 119.9130 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1810 119.9550 11.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.2260 11.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2170 120.4460 10.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.7540 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7590 119.7010 10.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 120.0270 10.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 121.3610 10.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 121.8920 10.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0700 123.1850 10.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1460 124.1420 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 123.5430 10.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 122.3910 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3770 122.0490 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9880 120.2370 12.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6440 120.3490 14.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0650 119.8210 14.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.5710 15.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7670 119.7050 13.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 4 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1940) 52_2H42_II260802140919497958751b > (1940) CCCn1ncnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1940) -13.5 > (1940) 390.41 > (1940) 1.98 > (1940) 125.2 > (1940) 0.546 > (1940) 0 > (1940) 14 > (1940) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497958761a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1900 124.2010 10.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0870 123.2270 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.5680 10.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.4010 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 122.0350 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.7320 10.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.4090 11.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.1520 9.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.1610 8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 121.1610 7.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 121.2660 6.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.5260 5.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 122.5240 5.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 33.1740 122.2090 6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2710 122.0870 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8130 122.2920 8.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3530 123.3750 7.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 119.8570 10.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.8110 11.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 120.0510 12.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3460 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9020 120.6360 13.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.2970 14.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9170 120.1780 14.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1670 16.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6560 120.0160 13.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 119.6910 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 120.0380 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.3810 10.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.9310 10.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 16 15 1 6 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 16 10 1 0 26 20 1 0 17 13 1 0 M END > (1941) 52_2H42_II260802140919497958761a > (1941) Nc1nc2cc(-c3c(CN4C(=O)C5CCC4C5)ccc4c3OCC(=O)N4)ccn2n1 > (1941) -13.5 > (1941) 404.43 > (1941) 1.82 > (1941) 114.9 > (1941) 0.688 > (1941) 0 > (1941) 16 > (1941) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497959018c RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 34.6400 124.5900 5.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8840 123.4890 6.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9290 123.5590 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7350 122.7250 7.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7550 122.0550 7.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 121.2420 7.1870 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8030 119.7630 7.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0680 120.2940 8.2550 C 0 0 1 0 0 0 0 0 0 0 0 0 30.6770 120.2050 9.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.0040 9.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6900 119.9120 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 120.0530 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 120.2890 12.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 120.3710 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4690 120.6500 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4670 119.5870 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 119.8950 10.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7700 121.2180 10.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 121.7280 10.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 123.0190 10.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8240 123.9590 10.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 123.3970 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 122.2580 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0760 121.9350 10.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 120.4030 13.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4630 120.6360 14.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9000 120.1530 14.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4550 120.0210 15.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.9400 13.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 3 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1942) 52_2H42_II260802140919497959018c > (1942) CCCC#CC1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1942) -13.5 > (1942) 387.44 > (1942) 3.22 > (1942) 94.5 > (1942) 0.673 > (1942) 0 > (1942) 14 > (1942) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497959913a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.8260 122.1220 7.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3140 123.5410 7.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7890 123.6010 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2290 122.6880 8.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5600 121.6140 7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 121.7330 6.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3500 120.6580 6.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1830 119.5120 6.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 119.3840 8.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4560 8.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9580 120.2890 9.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3390 120.0430 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9290 119.8760 11.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 119.9720 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7750 120.2290 12.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 120.3820 11.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7140 120.6790 10.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 119.6580 11.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.9860 11.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 121.2920 10.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 121.8180 10.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 123.0880 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1260 124.0320 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 123.4240 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 122.2900 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 121.9430 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.2990 13.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6300 120.4460 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 119.9490 14.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.7590 15.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7520 119.7880 13.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1943) 52_2H42_II260802140919497959913a > (1943) CCCOc1nccnc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1943) -13.5 > (1943) 417.43 > (1943) 2.56 > (1943) 129.6 > (1943) 0.507 > (1943) 0 > (1943) 15 > (1943) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960037a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.0010 123.8330 10.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 122.9030 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 123.3060 10.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 122.1690 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2830 121.8710 10.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 120.5890 10.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1580 120.3400 10.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0190 120.1570 9.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.1680 8.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3990 119.6960 7.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 121.0480 7.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7250 121.2740 7.3770 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1150 122.6350 7.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 123.4580 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2330 122.7680 6.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0470 121.2880 6.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 120.8750 6.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3890 119.9190 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9140 119.8820 11.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 120.0740 12.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.3000 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.5530 13.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.1510 14.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8260 120.1540 14.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.1770 15.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0610 13.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 119.4960 10.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 119.7780 10.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 121.1040 10.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 121.5910 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 6 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 12 9 1 0 26 20 1 0 17 12 1 0 M CHG 1 16 1 M END > (1944) 52_2H42_II260802140919497960037a > (1944) Nc1nc2cc(-c3c(N4CCC45CCC[NH2+]C5)ccc4c3OCC(=O)N4)ccn2n1 > (1944) -13.5 > (1944) 406.47 > (1944) 0.62 > (1944) 114.4 > (1944) 0.575 > (1944) 1 > (1944) 13 > (1944) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497960979b RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 30.6100 118.9770 6.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7030 119.6430 7.4690 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3020 119.9300 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 118.9330 6.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0570 121.1530 6.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4060 120.8400 8.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5030 121.4860 7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9380 120.5760 9.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3200 120.3760 9.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8630 120.1160 11.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0340 120.0760 12.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6590 120.2890 11.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.5380 10.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 120.7420 10.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 119.6160 10.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 119.8530 10.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9150 121.1650 10.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6350 121.6100 10.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 122.9270 10.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 123.8240 10.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 123.3790 10.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7740 122.2650 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 122.0150 10.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 120.2120 13.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.2980 14.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.8240 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 119.5510 15.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.7950 13.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 -1 M END > (1945) 52_2H42_II260802140919497960979b > (1945) CC(C(=O)[O-])C(C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1945) -13.5 > (1945) 380.38 > (1945) 0.8 > (1945) 134.7 > (1945) 0.683 > (1945) -1 > (1945) 13 > (1945) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497961519a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 24.1750 124.0760 10.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 123.1190 10.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.4620 10.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 122.3140 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3660 121.9620 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7220 120.6820 10.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.3660 11.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9780 120.1390 9.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.2170 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4130 119.6680 8.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 31.2730 120.8520 7.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2430 120.5450 6.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1660 119.4920 5.7190 O 0 0 0 0 0 0 0 0 0 0 0 0 31.4510 122.0090 5.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 32.8620 122.4500 5.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1680 123.5270 6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 122.9770 7.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2750 122.3090 7.4100 C 0 0 2 0 0 0 0 0 0 0 0 0 32.3310 119.7900 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 119.6980 11.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 119.9330 12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7520 120.2580 12.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.5240 13.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.1180 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 119.9910 14.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.9510 16.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6980 119.8540 13.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6900 119.6480 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 119.9830 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 121.3050 10.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 121.8450 10.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 18 17 1 1 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 11 1 0 27 21 1 0 18 14 1 0 M END > (1946) 52_2H42_II260802140919497961519a > (1946) Nc1nc2cc(-c3c(C(=O)N4C(=O)C5CCCC54)ccc4c3OCC(=O)N4)ccn2n1 > (1946) -13.5 > (1946) 418.41 > (1946) 1.46 > (1946) 131.9 > (1946) 0.476 > (1946) 0 > (1946) 17 > (1946) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497961566b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.9020 123.9220 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 123.0050 10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 123.4080 10.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.2880 10.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2050 121.9940 10.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 120.7250 10.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1030 120.4730 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9340 120.3610 9.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3090 120.4850 8.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8690 119.8560 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 120.7230 6.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 121.4450 5.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6960 122.3420 5.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1060 121.9350 5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5340 122.6950 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5720 124.2060 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6050 124.6790 5.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3570 123.8070 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 120.1460 9.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 120.0430 10.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0370 120.1500 12.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.3630 11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.5320 13.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.1080 14.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0960 14.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.0530 15.6020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0680 13.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 119.6450 10.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 119.9250 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 121.2340 10.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 121.7170 10.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 3 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (1947) 52_2H42_II260802140919497961566b > (1947) Nc1nc2cc(-c3c(OCC#CC4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1947) -13.5 > (1947) 417.47 > (1947) 3.27 > (1947) 103.8 > (1947) 0.634 > (1947) 0 > (1947) 14 > (1947) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497962323a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.2380 119.0550 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.2700 8.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2410 120.1950 9.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5910 119.9080 9.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 119.8420 11.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2250 120.0490 12.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.3270 12.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3740 120.4150 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9170 120.6560 10.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9680 119.5520 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6610 119.8180 10.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 121.1390 10.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 121.6100 10.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1450 122.9230 10.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1850 123.8410 10.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 123.3430 10.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 122.2160 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4730 121.9350 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9990 120.5690 13.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1740 14.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 120.1000 14.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 120.0740 15.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 119.9910 13.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8900 121.5200 7.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 122.7380 8.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6100 121.6790 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1470 121.5930 6.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4000 122.0300 7.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5170 122.0910 6.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4120 121.7160 4.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1880 121.2820 4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0720 121.2220 5.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (1948) 52_2H42_II260802140919497962323a > (1948) CN(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)c1ccccc1 > (1948) -13.5 > (1948) 428.5 > (1948) 3.68 > (1948) 97.8 > (1948) 0.515 > (1948) 0 > (1948) 13 > (1948) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497962323b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.4880 119.1990 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.3760 7.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4430 120.2240 9.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7850 119.9270 9.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2400 119.7870 10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3480 119.9250 11.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0030 120.2090 11.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.3730 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0890 120.6170 10.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 119.6180 9.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9170 119.8810 9.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 121.1000 9.7340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1270 121.5530 9.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 122.7650 10.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2210 123.6260 10.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 123.1240 10.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 122.0750 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 121.7930 10.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0950 120.3850 12.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4980 119.9160 13.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 119.8320 14.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4080 119.7410 15.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8200 119.7930 13.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1640 121.6690 7.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9010 122.8310 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 121.7720 6.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 121.8870 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3470 123.0150 6.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5910 123.1860 6.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0670 122.2320 5.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2980 121.1080 4.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0550 120.9390 5.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 7 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 8 3 1 0 18 9 2 0 32 27 1 0 23 6 1 0 17 12 1 0 M END > (1949) 52_2H42_II260802140919497962323b > (1949) CN(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)(C)c1ccccc1 > (1949) -13.5 > (1949) 428.5 > (1949) 3.68 > (1949) 97.8 > (1949) 0.515 > (1949) 0 > (1949) 11 > (1949) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497962645a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 34.2470 123.4660 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0470 123.4410 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 123.4160 7.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 122.5280 8.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2260 121.0480 7.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4810 120.1720 8.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4650 119.5470 8.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9710 120.1010 10.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3490 119.8850 10.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.7860 11.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 119.9230 12.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.1620 12.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.2560 11.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6900 120.5550 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 119.5290 11.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 119.8550 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 121.1650 11.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 121.6880 10.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 122.9520 10.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1200 123.8920 10.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 123.3020 10.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9480 122.1700 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3250 121.8280 10.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 120.2620 13.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5260 120.5140 14.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.0190 15.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.8780 16.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.8010 14.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1950) 52_2H42_II260802140919497962645a > (1950) C#CCCCC(=O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1950) -13.5 > (1950) 375.39 > (1950) 2.3 > (1950) 111.6 > (1950) 0.402 > (1950) 0 > (1950) 15 > (1950) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497962807a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.2090 123.5670 7.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2730 122.3820 7.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 122.8210 7.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 122.0960 6.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 121.5150 7.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6050 121.1010 6.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 119.6520 6.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 119.0250 6.3840 F 0 0 0 0 0 0 0 0 0 0 0 0 29.5300 119.5540 5.4440 F 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 119.0680 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4650 120.2060 8.1980 N 0 0 2 0 0 0 0 0 0 0 0 0 30.8960 120.1950 9.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2750 120.0160 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8170 119.9710 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9840 120.0960 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.2730 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.3370 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5740 120.5490 10.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6140 119.4370 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 119.6950 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 121.0130 10.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5920 121.4810 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7760 122.7940 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8160 123.7060 10.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 123.2180 10.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7260 122.0930 10.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1180 121.8240 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7570 120.4430 13.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1430 14.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7860 120.1320 14.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3030 120.1320 15.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5470 120.0670 13.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 5 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 11 1 M END > (1951) 52_2H42_II260802140919497962807a > (1951) CCOCC1CC(F)(F)C[NH+]1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1951) -13.5 > (1951) 445.45 > (1951) 1.27 > (1951) 108.2 > (1951) 0.546 > (1951) 1 > (1951) 14 > (1951) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497963972a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.7710 123.4670 7.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9410 122.7700 6.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1420 121.3490 6.3710 C 0 0 2 0 0 0 0 0 0 0 0 0 32.1790 121.0200 5.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.6470 6.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6930 119.3360 6.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3850 118.6130 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 119.5470 8.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5550 120.6720 8.7110 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0670 120.4310 10.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 120.1740 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.9710 11.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1040 120.0170 12.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7400 120.2770 12.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 120.5000 11.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.7890 11.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 119.7310 11.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 120.0410 11.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 121.3620 10.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 121.8730 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1040 123.1620 10.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 124.1030 10.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 123.5380 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 122.3990 10.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 122.0730 10.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 120.3820 13.6100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3550 119.8540 14.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 119.7850 15.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3380 119.6420 16.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 119.8260 13.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 120.9130 7.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 3 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1952) 52_2H42_II260802140919497963972a > (1952) COC1(C)CC(C)OC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1952) -13.5 > (1952) 423.47 > (1952) 2.95 > (1952) 113.0 > (1952) 0.666 > (1952) 0 > (1952) 16 > (1952) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964281b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0410 123.7840 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 122.8850 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 123.3160 10.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 122.2040 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 121.9370 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8390 120.6680 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.4390 10.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1860 120.4060 9.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.5770 8.3110 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2180 119.3980 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 119.9890 7.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9310 120.7200 5.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 120.9160 5.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2650 121.0280 5.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0540 121.8690 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5330 121.9030 6.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6910 122.3170 4.7980 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0170 121.3950 3.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5210 121.3470 4.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 120.1690 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0130 119.9990 11.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 120.0460 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7600 120.2610 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 120.3560 13.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2870 119.8740 14.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7770 119.8550 14.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.7500 15.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 119.8960 13.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9160 119.5660 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 119.8200 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 121.1250 10.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 121.5860 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 6 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 11 9 1 0 19 14 1 0 28 22 1 0 M END > (1953) 52_2H42_II260802140919497964281b > (1953) Nc1nc2cc(-c3c(C4CC4C(=O)N4CCOCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1953) -13.5 > (1953) 434.46 > (1953) 1.27 > (1953) 124.1 > (1953) 0.636 > (1953) 0 > (1953) 12 > (1953) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497964703b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.3800 119.7130 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9200 120.0660 6.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0840 118.8080 6.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3090 120.9750 7.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.4660 8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8470 120.2650 9.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2240 120.0160 9.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7760 119.8300 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9640 119.9150 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.1840 12.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0250 120.3580 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 120.6690 10.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 119.6190 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 119.9570 10.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 121.2990 10.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 121.8430 10.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 123.1410 10.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0080 124.1100 10.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 123.4910 10.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.3270 10.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2100 121.9710 10.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 120.2430 13.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3880 120.3780 14.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 119.8640 14.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 119.6560 15.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5310 119.7110 13.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7350 122.3100 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0620 123.1090 8.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0620 122.7490 6.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2300 123.1860 7.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5950 124.2460 6.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 124.1940 6.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 11 6 1 0 21 12 2 0 32 29 1 0 26 9 1 0 20 15 1 0 M END > (1954) 52_2H42_II260802140919497964703b > (1954) CC(C)N(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(=O)C1CCC1 > (1954) -13.5 > (1954) 434.5 > (1954) 2.85 > (1954) 114.8 > (1954) 0.638 > (1954) 0 > (1954) 14 > (1954) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497964787a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 31.0750 122.7540 8.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5720 121.5440 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1690 121.9210 6.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4960 121.2010 6.1460 C 0 0 1 0 0 0 0 0 0 0 0 0 32.8700 121.3140 6.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 31.1900 119.7420 5.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0730 119.1040 7.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.1900 8.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0040 120.1520 9.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.9400 9.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.9070 11.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1120 120.0820 12.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.3010 11.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1780 120.3430 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7250 120.6080 10.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.5210 10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 119.8140 10.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 121.1450 10.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 121.6410 10.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9870 122.9500 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0420 123.8860 10.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 123.3460 10.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 122.2050 10.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 121.8980 10.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.5400 13.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1610 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.1600 14.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 120.1760 15.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 120.0690 13.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 2 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1955) 52_2H42_II260802140919497964787a > (1955) CC1(C)C(O)CCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1955) -13.5 > (1955) 393.45 > (1955) 2.57 > (1955) 114.8 > (1955) 0.616 > (1955) 0 > (1955) 13 > (1955) A:H613;A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497964855c RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 23.9830 123.9130 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 122.9880 10.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 123.3920 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 122.2610 10.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 121.9660 10.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 120.6850 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1120 120.4360 11.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9540 120.2830 10.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.3560 8.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3910 121.0980 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 122.4420 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 123.2200 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9680 122.3450 5.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4990 121.0660 6.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 120.2570 6.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3290 120.0480 10.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 119.9790 11.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0350 120.1320 12.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6650 120.3570 12.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 120.5650 13.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3180 120.1530 14.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8220 120.1430 15.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3220 120.1280 16.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 120.0800 13.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.5930 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 119.8750 10.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 121.1960 10.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.6810 10.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 8 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 6 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 2 2 0 27 4 1 0 19 7 2 0 15 10 1 0 24 18 1 0 M END > (1956) 52_2H42_II260802140919497964855c > (1956) Nc1nc2cc(-c3c(CC4=CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1956) -13.5 > (1956) 375.43 > (1956) 3.35 > (1956) 94.5 > (1956) 0.685 > (1956) 0 > (1956) 14 > (1956) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497965060a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1660 123.9210 10.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0900 122.9770 10.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 123.3570 10.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 122.2090 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 121.8850 10.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 120.5920 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2370 120.3370 11.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0900 120.2100 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7220 120.3810 8.4510 N 0 0 2 0 0 0 0 0 0 0 0 0 31.6060 119.6230 7.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4480 120.2830 6.1060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9480 120.5240 5.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3410 121.5250 6.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3620 121.7820 7.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5120 122.4740 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8400 123.6330 7.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 121.6420 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.9470 10.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9920 119.8170 11.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 119.9520 12.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7990 120.2110 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 120.4210 13.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4360 119.9790 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9370 119.9140 14.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8580 16.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7090 119.8570 13.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 119.5160 10.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 119.8260 10.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 121.1610 10.5720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8620 121.6690 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 2 0 15 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 17 11 1 0 M CHG 1 9 1 M END > (1957) 52_2H42_II260802140919497965060a > (1957) Nc1nc2cc(-c3c([NH+]4CC5CCC4C(=O)C5)ccc4c3OCC(=O)N4)ccn2n1 > (1957) -13.5 > (1957) 405.44 > (1957) 0.58 > (1957) 116.0 > (1957) 0.574 > (1957) 1 > (1957) 15 > (1957) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965272a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.5930 122.0540 5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8980 122.6180 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 123.9110 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 121.5700 7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5280 120.7870 8.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8200 119.8120 7.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4200 119.8530 7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 118.9040 7.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 117.9280 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 117.9520 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 118.8650 7.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9630 120.5370 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3350 120.2940 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8560 120.0500 11.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0070 120.0380 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.2750 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.5310 10.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6410 120.7830 10.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 119.6900 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 119.9730 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 121.2990 10.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 121.7870 10.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 123.0930 10.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9450 124.0230 10.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 123.4990 10.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 122.3640 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 122.0670 10.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 120.3270 13.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 119.7410 14.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 119.7090 14.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2510 119.5390 15.9260 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 119.8130 13.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1958) 52_2H42_II260802140919497965272a > (1958) CC(C)CN(c1ccccn1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1958) -13.5 > (1958) 429.48 > (1958) 3.5 > (1958) 110.7 > (1958) 0.499 > (1958) 0 > (1958) 16 > (1958) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497965770a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 23.6360 121.9450 6.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7670 121.0100 6.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9620 120.6260 5.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5090 120.6110 7.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7100 119.7990 7.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 120.6010 7.5600 C 0 0 1 0 0 0 0 0 0 0 0 0 29.0480 119.6910 8.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 120.4380 8.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8840 120.3370 9.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2430 119.9920 9.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.8900 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1440 120.1060 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7880 120.4330 12.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.5590 10.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.8290 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7000 119.7620 11.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 120.0510 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9760 121.3590 10.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.8500 10.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 123.1290 10.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9820 124.0470 10.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 123.5190 10.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 122.3990 10.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2680 122.0970 10.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0390 120.6810 13.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6020 120.2430 14.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1150 120.1210 14.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.0620 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7920 120.0100 13.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4920 121.6400 7.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8780 121.4000 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 121.1960 6.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 8 30 1 0 30 31 1 0 31 32 1 0 32 6 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1959) 52_2H42_II260802140919497965770a > (1959) CC(=O)NCC1CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCO1 > (1959) -13.5 > (1959) 437.46 > (1959) 0.65 > (1959) 136.1 > (1959) 0.541 > (1959) 0 > (1959) 15 > (1959) A:HOH86;A:H613;A:N661;A:N662;A:R667;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497966481a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.3690 120.4890 3.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3500 120.7250 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5770 121.4420 5.9290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 120.0530 4.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1080 120.0720 5.7810 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2000 121.3000 5.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 122.3750 6.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 121.9280 7.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7380 120.5520 8.2100 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1600 120.3630 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 120.1720 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0380 119.9760 11.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 119.9730 12.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.1590 12.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 120.3470 10.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8100 120.5330 10.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9000 119.3910 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5810 119.6070 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 120.9110 10.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8110 121.3300 10.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9390 122.6480 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9390 123.5250 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 123.1200 10.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 122.0220 10.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3240 121.7960 10.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.1150 13.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2010 14.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 119.7990 14.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3590 119.5830 15.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 119.7550 13.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7210 119.9850 7.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 31 1 0 31 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1960) 52_2H42_II260802140919497966481a > (1960) CC(=O)NC1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1960) -13.5 > (1960) 422.45 > (1960) 1.67 > (1960) 132.9 > (1960) 0.585 > (1960) 0 > (1960) 14 > (1960) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497966769a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 30.2560 121.9620 8.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6980 120.4950 8.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4670 119.6110 7.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 120.1460 7.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 121.2840 6.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9150 121.2790 6.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5760 121.7290 5.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0940 121.4830 5.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5920 121.4790 6.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 35.9420 122.4540 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4810 122.0530 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1280 120.3330 9.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 120.0470 10.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9720 119.8430 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1090 119.9120 12.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7590 120.1800 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.3840 10.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7950 120.6370 10.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 119.5530 10.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 119.8510 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 121.1830 10.6560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 121.6930 10.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 122.9990 10.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1630 123.9410 10.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 123.3850 10.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 122.2380 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3810 121.9250 10.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8530 120.2050 13.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 120.2830 14.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8190 119.7920 14.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2590 119.5620 15.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6060 119.6810 13.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (1961) 52_2H42_II260802140919497966769a > (1961) CC(C)(CC[NH+]1CCOCC1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1961) -13.5 > (1961) 437.52 > (1961) 0.89 > (1961) 108.2 > (1961) 0.547 > (1961) 1 > (1961) 12 > (1961) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497968795a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 35.0020 122.5120 4.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2610 121.2150 4.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1500 121.4180 5.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3520 120.5220 6.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5240 121.2610 7.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.6130 8.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9680 120.4120 9.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 120.1880 9.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9090 119.9900 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 120.0170 12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7190 120.2380 11.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1440 120.4360 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.6460 10.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7400 119.5250 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4230 119.7720 10.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 121.0870 10.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 121.5400 10.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 122.8560 10.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8910 123.7590 10.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 123.2970 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 122.1800 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2260 121.9210 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8710 120.2120 13.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.3680 14.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9350 119.8910 14.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.6660 15.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.7940 13.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 122.6000 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3170 123.8640 7.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8940 122.7050 6.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 2 0 28 29 1 0 28 30 1 0 30 3 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1962) 52_2H42_II260802140919497968795a > (1962) CCc1nc(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)c(C)o1 > (1962) -13.5 > (1962) 404.43 > (1962) 2.76 > (1962) 120.6 > (1962) 0.536 > (1962) 0 > (1962) 12 > (1962) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969174a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 28.5250 119.4460 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9900 119.3330 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.6160 8.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5660 121.2210 7.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2730 122.2050 6.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1340 122.6110 6.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4970 122.7390 5.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4680 121.6080 5.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1980 123.8100 6.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1070 120.4190 9.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4900 120.2440 10.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0180 120.0600 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 120.0490 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8000 120.2400 12.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2590 120.4450 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8030 120.7060 10.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 119.6380 10.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5030 119.9350 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 121.2520 10.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 121.7520 10.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 123.0460 10.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1950 123.9770 9.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 123.4310 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 122.2990 10.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4160 121.9860 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.2980 13.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 119.7880 14.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.7880 14.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.6610 15.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 119.8770 13.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M END > (1963) 52_2H42_II260802140919497969174a > (1963) CCC(NC(=O)C(C)C)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1963) -13.5 > (1963) 408.46 > (1963) 2.53 > (1963) 123.6 > (1963) 0.596 > (1963) 0 > (1963) 12 > (1963) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497969314a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.0230 123.8230 10.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 122.8990 10.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 123.3060 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9240 122.1750 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 121.8800 10.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.5970 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.3450 10.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0640 120.2580 9.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.3920 8.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4190 119.5020 7.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1280 120.3060 6.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8600 121.7950 6.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9750 122.3940 5.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0400 121.5420 5.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1600 121.8130 5.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 33.6410 120.2590 6.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4280 120.0070 10.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.8560 11.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0470 119.9600 12.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6860 120.2070 12.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7850 120.2690 13.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.4190 14.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.9450 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2170 119.7690 15.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.7900 13.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 119.5030 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.7850 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 121.1080 10.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 121.5930 10.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M END > (1964) 52_2H42_II260802140919497969314a > (1964) Nc1nc2cc(-c3c(CCC4COC(=O)C4)ccc4c3OCC(=O)N4)ccn2n1 > (1964) -13.5 > (1964) 393.4 > (1964) 1.81 > (1964) 120.8 > (1964) 0.648 > (1964) 0 > (1964) 12 > (1964) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497970568a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.1420 124.2030 10.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0240 123.2170 10.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 123.5360 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8940 122.3600 10.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 121.9840 10.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6220 120.6920 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0650 120.3790 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 120.1550 9.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2810 120.2230 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 121.3650 7.2860 N 0 0 1 0 0 0 0 0 0 0 0 0 31.5660 122.4480 8.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8960 122.5550 7.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 33.5740 123.9220 7.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4370 124.1650 6.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9530 122.8700 5.4620 C 0 0 2 0 0 0 0 0 0 0 0 0 35.6990 123.1610 4.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8170 121.9040 5.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 122.1370 5.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 31.6790 120.9230 6.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2200 119.8600 9.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7980 119.7910 10.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0170 120.0050 12.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6560 120.2950 11.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.5600 13.0280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.1960 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8960 120.0890 14.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4430 120.0720 15.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.9520 13.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 119.6600 10.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 120.0150 10.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9640 121.3560 10.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 121.9240 10.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 18 17 1 6 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 10 1 0 28 22 1 0 18 12 1 0 M CHG 1 10 1 M END > (1965) 52_2H42_II260802140919497970568a > (1965) Nc1nc2cc(-c3c(C[NH+]4CC5CCC(O)CC5C4)ccc4c3OCC(=O)N4)ccn2n1 > (1965) -13.5 > (1965) 435.51 > (1965) 0.49 > (1965) 119.2 > (1965) 0.475 > (1965) 1 > (1965) 13 > (1965) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497971655b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 23.7150 123.5290 10.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 122.6540 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 123.1180 10.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6630 122.0210 10.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 121.8090 11.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 120.5820 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0660 120.4360 10.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9070 120.5260 9.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3950 120.8020 8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1200 120.0850 7.2800 N 0 0 1 0 0 0 0 0 0 0 0 0 30.3380 120.1240 6.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6760 120.2260 5.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2800 120.7540 6.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6030 120.1000 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7570 120.6300 6.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7970 122.1180 6.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5420 122.8020 5.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 122.2850 6.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.4150 9.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 120.1830 11.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.0740 12.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6420 120.2020 12.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7890 120.0470 13.2530 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3850 120.1880 14.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 119.7800 14.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3430 119.4940 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5930 119.8100 13.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 119.4390 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 119.6360 10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8630 120.9200 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6060 121.3400 10.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 13 10 1 0 27 21 1 0 18 13 1 0 M CHG 2 10 1 16 1 M END > (1966) 52_2H42_II260802140919497971655b > (1966) Nc1nc2cc(-c3c(C[NH+]4CCC45CC[NH2+]CC5)ccc4c3OCC(=O)N4)ccn2n1 > (1966) -13.5 > (1966) 421.51 > (1966) -0.81 > (1966) 115.6 > (1966) 0.442 > (1966) 2 > (1966) 15 > (1966) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497972426a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.3080 124.1950 6.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8080 122.9260 5.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3220 123.0340 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3990 121.6850 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 121.9390 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1150 121.1290 7.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4120 120.9800 6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3360 120.1590 6.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4090 119.7690 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5390 120.3470 8.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0450 120.2020 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 119.9570 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9640 119.8150 11.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1460 119.9360 12.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7760 120.1890 12.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2080 120.3150 10.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 120.5830 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 119.5020 10.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 119.8000 10.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 121.1310 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 121.6350 10.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 122.9420 10.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0960 123.8840 10.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 123.3310 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 122.1870 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3530 121.8720 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9310 120.2710 13.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5590 120.4600 14.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 119.9630 14.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4830 119.7950 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7100 119.7770 13.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1967) 52_2H42_II260802140919497972426a > (1967) CC(C)CCn1cccc1-c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1967) -13.5 > (1967) 416.49 > (1967) 3.82 > (1967) 99.5 > (1967) 0.515 > (1967) 0 > (1967) 13 > (1967) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497973368a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8280 123.9090 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 123.0070 10.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 123.4500 10.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 122.3330 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 122.0750 10.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6280 120.8000 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.5920 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.6850 9.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 121.0280 8.2670 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7190 122.4410 7.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 122.2500 6.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 120.8750 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 120.4350 5.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8520 120.1920 7.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 118.8870 6.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7620 118.9190 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 117.9710 7.6210 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 120.4820 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8620 120.1860 11.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0420 120.1030 12.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6640 120.3070 12.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.1970 13.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 120.1860 14.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8750 119.7580 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.4580 15.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.7910 13.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6880 119.6790 10.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 119.9250 10.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 121.2410 10.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 121.6910 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 M END > (1968) 52_2H42_II260802140919497973368a > (1968) Nc1nc2cc(-c3c(C4CCC(=O)N4CCF)ccc4c3OCC(=O)N4)ccn2n1 > (1968) -13.5 > (1968) 410.41 > (1968) 1.94 > (1968) 114.9 > (1968) 0.679 > (1968) 0 > (1968) 13 > (1968) A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497973673b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 31.8400 119.9400 5.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.6570 6.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2560 120.9190 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2770 121.7560 7.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0850 122.5970 6.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4950 122.8110 7.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 123.9410 6.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 120.1320 8.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.1450 10.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.9610 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9500 119.9490 11.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1260 120.1090 12.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7480 120.2890 12.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1810 120.3180 11.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7200 120.5100 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7830 119.3820 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4670 119.6100 10.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 120.9150 10.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 121.3490 10.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 122.6640 10.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9200 123.5500 10.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 123.1190 10.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8660 122.0150 10.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2590 121.7750 10.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9060 120.4940 13.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4390 120.1720 14.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.1890 15.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4640 120.2130 16.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7020 120.1090 13.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (1969) 52_2H42_II260802140919497973673b > (1969) CCC(=CC(C)C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1969) -13.5 > (1969) 391.48 > (1969) 3.84 > (1969) 94.5 > (1969) 0.644 > (1969) 0 > (1969) 17 > (1969) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497973696a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 35.2660 121.6410 7.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0270 121.6890 6.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2670 122.5390 5.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5030 120.3200 6.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1080 120.3550 5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1950 121.5050 5.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7090 121.3160 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1100 120.2060 6.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9260 119.9310 7.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4310 121.1360 8.1620 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0070 120.8080 9.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3850 120.5700 9.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 120.2550 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1020 120.1520 12.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7270 120.3650 11.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.6980 10.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 120.9060 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.7930 10.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4710 120.0350 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 121.3380 10.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7280 121.7900 10.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 123.0980 10.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8940 123.9950 10.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 123.5320 10.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 122.4210 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2300 122.1650 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8750 120.3130 12.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4010 119.7220 14.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.6730 14.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4230 119.4340 15.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.8540 13.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4280 121.7170 7.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 6 5 1 1 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 32 1 0 32 6 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 2 1 M END > (1970) 52_2H42_II260802140919497973696a > (1970) C[NH+](C)CCC1CCOC(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)O1 > (1970) -13.5 > (1970) 439.5 > (1970) 0.65 > (1970) 117.4 > (1970) 0.534 > (1970) 1 > (1970) 14 > (1970) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497974631a RDKit 3D 29 34 0 0 0 0 0 0 0 0999 V2000 23.9180 123.9120 10.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 123.0000 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 123.4280 10.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 122.3030 10.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 122.0320 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 120.7550 10.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1370 120.5260 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9670 120.3900 9.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4530 120.4800 8.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 119.3970 7.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3990 119.7090 6.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 121.2800 5.8930 S 0 0 0 0 0 0 0 0 0 0 0 0 30.5900 121.5730 7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2930 122.9230 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 123.6410 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 122.9970 7.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3370 120.1240 9.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8990 120.0180 11.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 120.1500 12.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 120.3950 11.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.5650 13.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4160 120.1130 14.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.0820 14.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.0230 15.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 120.0530 13.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7290 119.6450 10.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 119.9040 10.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 121.2210 10.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 121.6860 10.1490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 13 9 2 0 16 14 1 0 25 19 1 0 M END > (1971) 52_2H42_II260802140919497974631a > (1971) Nc1nc2cc(-c3c(-c4ncsc4C4CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1971) -13.5 > (1971) 404.46 > (1971) 3.31 > (1971) 107.4 > (1971) 0.542 > (1971) 0 > (1971) 15 > (1971) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497974818a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 32.6230 123.5190 7.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6900 122.8050 7.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5310 121.9450 7.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8920 120.4870 8.1920 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8700 119.7980 7.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4310 119.9180 5.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.7090 4.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3510 120.3660 9.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7160 120.1770 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1760 120.0750 11.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2760 120.1550 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9140 120.3470 12.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 120.4680 10.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9910 120.6820 10.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0800 119.5700 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 119.8180 10.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 121.1240 10.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 121.5760 9.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 122.8840 10.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2010 123.7840 10.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4330 123.3190 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 122.2070 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5170 121.9470 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9970 120.4810 13.0810 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.0670 14.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.0700 14.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.0160 15.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7590 120.0670 13.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1972) 52_2H42_II260802140919497974818a > (1972) C#CCC(CCC)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1972) -13.5 > (1972) 375.43 > (1972) 3.22 > (1972) 94.5 > (1972) 0.668 > (1972) 0 > (1972) 13 > (1972) A:N661;A:S663;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497975769a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 33.3650 120.3110 4.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8820 121.3650 5.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6190 121.3730 6.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1680 121.7620 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3660 122.0080 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2100 123.0830 8.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5440 120.5980 8.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0420 120.3950 9.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 120.1110 9.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 119.9190 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1240 120.0010 12.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.2590 12.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1990 120.4410 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 120.6530 10.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 119.5360 10.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 119.7860 10.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 121.1020 10.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 121.5590 10.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 122.8740 10.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9540 123.7800 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 123.3120 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 122.1920 10.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2840 121.9290 10.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8980 120.2790 13.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.4060 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9380 119.9150 14.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.7020 15.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.7870 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1973) 52_2H42_II260802140919497975769a > (1973) C=CCC(C)(C)Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1973) -13.5 > (1973) 377.45 > (1973) 3.45 > (1973) 94.5 > (1973) 0.664 > (1973) 0 > (1973) 12 > (1973) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497976541b RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 28.3510 120.1520 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4700 119.2380 7.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3800 118.3790 6.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 119.5150 7.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.7880 8.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0790 120.5230 10.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4470 120.2470 10.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 119.9870 11.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0980 120.0050 12.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7360 120.2800 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.5400 11.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 120.8190 11.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.7730 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 120.0830 11.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 121.3950 10.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 121.9070 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0860 123.1810 10.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1680 124.1170 10.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 123.5500 10.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 122.4190 10.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3860 122.0940 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8510 120.2540 13.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4300 120.3100 14.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 119.7920 15.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3050 119.5140 16.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.7210 13.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.5480 121.7240 7.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1020 123.1870 7.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6620 121.2680 6.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 27 29 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (1974) 52_2H42_II260802140919497976541b > (1974) CC(=O)OC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C(C)C > (1974) -13.5 > (1974) 395.42 > (1974) 2.57 > (1974) 120.8 > (1974) 0.651 > (1974) 0 > (1974) 13 > (1974) A:HOH86;A:H613;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497976834a RDKit 3D 31 34 0 0 0 0 0 0 0 0999 V2000 34.3470 121.1360 7.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9810 122.5150 6.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5440 122.6800 5.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5800 123.6020 7.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 122.6660 6.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 123.7060 6.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8620 121.4880 6.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4380 121.5350 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7310 121.4740 7.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 120.1140 8.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.1000 9.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0050 119.7850 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.7710 10.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.0590 12.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 120.3670 12.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9120 120.3900 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4690 120.7300 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4280 119.6990 10.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 120.0600 10.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8000 121.4070 10.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5710 121.9690 10.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8580 123.2610 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9660 124.2430 10.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 123.5870 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7620 122.4170 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1320 122.0360 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8260 120.7100 13.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.3550 14.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9180 120.2570 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5110 120.2860 15.5830 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 120.0600 13.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1975) 52_2H42_II260802140919497976834a > (1975) CC(C)(C)C(=O)OCCCc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1975) -13.5 > (1975) 423.47 > (1975) 2.83 > (1975) 120.8 > (1975) 0.478 > (1975) 0 > (1975) 13 > (1975) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497979452b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 23.3080 120.4460 9.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5660 120.7940 9.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4930 119.8120 9.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 120.4840 10.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9400 120.0690 10.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9040 120.9860 10.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 120.4990 10.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1210 120.1670 9.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6700 120.2970 8.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7620 120.6900 7.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5900 121.8660 6.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 122.4180 6.6130 O 0 0 0 0 0 0 0 0 0 0 0 0 32.9360 122.3830 6.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0710 121.7170 7.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3000 122.6090 7.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5140 123.5190 6.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3250 124.4550 5.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0050 123.9090 6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.7440 10.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 119.6200 11.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0830 119.9180 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7720 120.3550 12.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9370 120.7160 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3210 120.2620 14.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 120.0070 14.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2470 119.9270 15.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.8020 13.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 122.4130 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3010 122.8030 10.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 121.8510 10.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 122.0350 10.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 8 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 2 2 0 30 4 1 0 22 7 2 0 18 13 1 0 27 21 1 0 M END > (1976) 52_2H42_II260802140919497979452b > (1976) Nc1nc2cc(-c3c(COC(=O)C4CCCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1976) -13.5 > (1976) 421.46 > (1976) 2.93 > (1976) 120.8 > (1976) 0.621 > (1976) 0 > (1976) 10 > (1976) A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497980322a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.9960 121.4090 6.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6640 121.8640 6.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 120.8950 6.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8850 119.7270 6.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3740 121.4820 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 120.3560 8.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1600 120.1920 9.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 119.9030 9.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0300 119.7630 11.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1900 119.9170 12.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8320 120.1980 12.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3020 120.3250 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8520 120.5890 10.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8740 119.5090 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 119.8070 10.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 121.1370 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 121.6430 10.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1300 122.9490 10.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 123.8910 10.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 123.3390 10.3630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 122.1940 10.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 121.8800 10.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 120.3030 13.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.4720 14.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 119.9620 14.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.7950 15.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7590 13.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5630 122.4150 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3730 123.6020 6.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5650 122.7920 8.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 11 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 5 28 1 0 28 29 1 0 29 30 1 0 30 5 1 0 12 7 1 0 22 13 2 0 27 10 1 0 21 16 1 0 M END > (1977) 52_2H42_II260802140919497980322a > (1977) COC(=O)C1(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (1977) -13.5 > (1977) 407.43 > (1977) 2.2 > (1977) 120.8 > (1977) 0.636 > (1977) 0 > (1977) 13 > (1977) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497982437a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.9090 121.4160 6.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 121.2690 5.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 120.5470 6.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 119.9800 7.8060 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3160 120.5730 6.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 119.9690 7.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 30.2310 119.2460 6.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4800 119.6130 5.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1660 120.8010 6.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2040 121.7550 7.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1310 121.0420 8.0840 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6510 120.7100 9.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.5090 9.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7230 120.1970 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9990 120.0780 11.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6120 120.2580 11.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9200 120.5690 10.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 120.7020 10.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 119.6740 11.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 119.8720 11.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 121.0590 11.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4360 121.4350 11.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4800 122.6500 10.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4340 123.4510 10.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 123.0770 10.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 122.0770 10.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 121.8740 10.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 120.0760 13.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5730 120.1590 14.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 119.7050 14.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.3850 15.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.7460 13.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 6 5 1 6 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M END > (1978) 52_2H42_II260802140919497982437a > (1978) COC(=O)NC1C=CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1978) -13.5 > (1978) 434.46 > (1978) 2.47 > (1978) 132.9 > (1978) 0.539 > (1978) 0 > (1978) 14 > (1978) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:R667;A:T723;A:L725;A:D764;A:L765;A:V782;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497983169a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 31.3090 120.1410 6.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6920 120.8670 7.4740 C 0 0 1 0 0 0 0 0 0 0 0 0 31.8720 122.3860 7.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2600 122.7570 6.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6640 123.7570 5.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9860 123.8160 5.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4480 122.9000 6.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 36.8720 122.7220 6.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4480 122.2220 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.6790 8.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0870 120.4320 9.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 120.2160 10.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9730 119.9960 11.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1210 120.0000 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.2330 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 120.4680 10.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7700 120.7560 10.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 119.6970 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 120.0190 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 121.3520 10.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8640 121.8860 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0970 123.1860 10.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 124.1480 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 123.5400 10.7330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 122.3820 10.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3680 122.0430 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.2960 13.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 119.8560 14.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8840 119.7510 14.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.5930 15.9390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.7970 13.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 2 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 10 1 M END > (1979) 52_2H42_II260802140919497983169a > (1979) CC(Cc1cnn(C)c1)[NH2+]c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1979) -13.5 > (1979) 419.47 > (1979) 0.87 > (1979) 129.0 > (1979) 0.412 > (1979) 1 > (1979) 13 > (1979) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497985267a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.9070 123.7840 10.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 122.8820 10.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 123.3210 10.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 122.2040 10.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 121.9540 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7110 120.6840 10.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1790 120.4750 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0240 120.4220 9.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6360 120.5610 8.2000 N 0 0 2 0 0 0 0 0 0 0 0 0 30.2890 119.2720 7.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8530 119.8090 6.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6530 120.8020 7.1100 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5710 122.3030 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 122.7850 6.3240 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8440 122.9900 6.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7700 122.7380 7.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8490 123.5790 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 124.4280 6.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2210 124.1740 5.4800 S 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 120.1240 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9380 119.9460 11.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1170 120.0330 12.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.2870 12.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 120.4140 13.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 119.9260 14.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 119.8720 14.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.7710 15.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.8810 13.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 119.5600 10.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 119.8020 10.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 121.1140 10.5010 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 121.5650 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 6 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 12 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 9 1 M END > (1980) 52_2H42_II260802140919497985267a > (1980) Nc1nc2cc(-c3c([NH+]4CCC4C(=O)c4nccs4)ccc4c3OCC(=O)N4)ccn2n1 > (1980) -13.5 > (1980) 448.49 > (1980) 0.94 > (1980) 128.9 > (1980) 0.396 > (1980) 1 > (1980) 14 > (1980) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497985602a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 31.1180 122.7500 7.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 121.4790 7.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2390 121.7120 6.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4540 120.4050 6.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 32.9880 120.6020 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6220 121.7890 6.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9460 121.4660 6.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0540 120.1140 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8810 119.5630 6.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 30.6850 120.1470 8.0900 C 0 0 1 0 0 0 0 0 0 0 0 0 31.2150 120.1070 9.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 119.7370 9.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0700 119.6850 11.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2520 119.9640 12.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.2820 11.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.3450 10.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9240 120.6160 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9530 119.5500 10.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6530 119.8520 10.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 121.1770 10.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 121.6820 10.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1980 122.9840 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2560 123.9230 10.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 123.3640 10.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1300 122.2230 10.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5080 121.9050 10.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0670 120.5820 13.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.1870 14.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 120.0890 14.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 120.0900 15.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7950 119.9260 13.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 4 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 9 5 1 0 31 14 1 0 25 20 1 0 M END > (1981) 52_2H42_II260802140919497985602a > (1981) CC1(C)C(c2c[nH]cn2)C1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1981) -13.5 > (1981) 415.46 > (1981) 2.94 > (1981) 123.2 > (1981) 0.473 > (1981) 0 > (1981) 12 > (1981) A:N661;A:N662;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497987730c RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.6500 125.0580 6.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7230 123.9010 6.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5540 124.0630 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6790 122.9880 7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9330 121.7270 6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9940 120.5540 6.8550 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0550 120.6880 8.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 120.4560 9.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 120.2130 9.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7340 119.9930 10.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 120.0280 11.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.2780 11.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.4880 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5060 120.7650 10.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 119.6900 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 119.9880 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 121.3120 10.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 121.8130 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 123.1150 10.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8250 124.0520 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 123.4980 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 122.3600 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0990 122.0450 10.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8820 120.2820 12.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6070 120.3400 14.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0550 119.8700 14.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 119.6310 15.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6850 119.7880 13.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.3460 119.2220 6.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.0550 5.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 33.1040 121.5900 5.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9850 122.6590 5.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 1 0 5 31 1 0 31 32 2 0 32 2 1 0 30 6 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (1982) 52_2H42_II260802140919497987730c > (1982) Cc1ccc(C2(Cc3ccc4c(c3-c3ccn5nc(N)nc5c3)OCC(=O)N4)CO2)cc1 > (1982) -13.5 > (1982) 427.46 > (1982) 3.09 > (1982) 107.1 > (1982) 0.485 > (1982) 0 > (1982) 17 > (1982) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497988476a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 32.3670 122.0540 5.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9510 122.1850 6.3030 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9650 121.2300 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6780 119.9080 6.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3770 120.0640 7.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 119.6240 7.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.7320 8.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.5370 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4070 120.2760 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9520 120.0820 11.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 120.1220 12.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7570 120.3530 12.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1960 120.5650 10.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7230 120.7200 10.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.5620 10.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 119.7550 10.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 121.0510 10.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7140 121.4530 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 122.7740 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8340 123.6350 10.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 123.2640 10.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.1760 10.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 121.9750 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.4310 13.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4190 119.9360 14.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 119.8970 14.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7710 15.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6890 119.9460 13.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 122.0840 7.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 1 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 29 1 0 29 2 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M CHG 1 5 1 M END > (1983) 52_2H42_II260802140919497988476a > (1983) CC1CC([NH3+])CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1 > (1983) -13.5 > (1983) 394.46 > (1983) 0.77 > (1983) 125.4 > (1983) 0.589 > (1983) 1 > (1983) 13 > (1983) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497988936b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5200 122.0170 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 121.7800 7.9680 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4560 120.3500 8.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9690 120.2000 9.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3440 119.9630 10.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8970 119.8520 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0890 119.9920 12.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 120.2320 12.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1410 120.3270 11.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6700 120.5030 11.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7760 119.3780 10.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 119.6080 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 120.9140 10.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.3890 9.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9880 122.7010 10.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 123.6140 9.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 123.1210 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 122.0020 10.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 121.7460 11.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3280 13.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.5440 14.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9390 120.0560 14.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.8990 16.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6600 119.8610 13.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0020 122.0410 7.4370 N 0 0 2 0 0 0 0 0 0 0 0 0 32.1150 123.3390 6.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5880 123.6700 6.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2950 122.4880 5.6160 N 0 0 1 0 0 0 0 0 0 0 0 0 35.7560 122.8160 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1620 121.1970 6.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 120.8720 6.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 1 6 26 27 1 0 27 28 1 0 28 29 1 1 28 30 1 0 30 31 1 0 9 4 1 0 19 10 2 0 31 25 1 0 24 7 1 0 18 13 1 0 M CHG 2 25 1 28 1 M END > (1984) 52_2H42_II260802140919497988936b > (1984) CC(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)[NH+]1CC[NH+](C)CC1 > (1984) -13.5 > (1984) 423.52 > (1984) -1.35 > (1984) 103.4 > (1984) 0.416 > (1984) 2 > (1984) 15 > (1984) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497989161a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.1870 123.8330 10.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 122.9130 10.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 123.3260 10.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0430 122.1960 10.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4160 121.9100 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8440 120.6270 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 120.3930 11.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1650 120.3270 9.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.4700 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2090 119.3920 7.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3030 118.2900 7.4780 O 0 0 0 0 0 0 0 0 0 0 0 0 31.3650 119.9250 6.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5750 120.8240 5.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7150 120.4260 6.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9760 121.1690 6.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6630 122.6170 6.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4600 123.3420 5.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3380 123.1310 6.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2320 122.3070 5.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5390 120.1170 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0470 119.9680 11.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 120.0200 12.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.2290 12.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9410 120.3220 13.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4420 119.9740 14.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 119.8890 14.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4360 119.7870 16.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 119.8850 13.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 119.5250 10.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5830 119.7980 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 121.1230 10.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 121.6020 10.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 13 1 0 28 22 1 0 M CHG 1 13 1 M END > (1985) 52_2H42_II260802140919497989161a > (1985) Nc1nc2cc(-c3c(CC(O)C[NH+]4CCC(=O)CC4)ccc4c3OCC(=O)N4)ccn2n1 > (1985) -13.5 > (1985) 437.48 > (1985) -0.54 > (1985) 136.3 > (1985) 0.421 > (1985) 1 > (1985) 13 > (1985) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497989486a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 23.8030 123.8660 10.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 122.9260 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 123.3180 10.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 122.1750 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 121.8640 10.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4860 120.5730 10.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9440 120.3050 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6960 120.1010 9.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 120.1650 7.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5560 119.1060 7.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2420 121.5160 7.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6780 122.0360 7.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7360 123.5640 7.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1210 123.8890 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4260 122.7990 5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3250 121.7490 5.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0800 119.8530 9.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7040 119.7990 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9550 119.9840 11.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5810 120.2300 11.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8100 120.4600 12.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1100 14.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 120.0480 14.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.0350 15.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6000 119.9410 13.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 119.4880 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 119.7850 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7820 121.1170 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 121.6170 10.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 12 1 0 25 19 1 0 M END > (1986) 52_2H42_II260802140919497989486a > (1986) Nc1nc2cc(-c3c(C(O)CC4CCCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1986) -13.5 > (1986) 393.45 > (1986) 2.92 > (1986) 114.8 > (1986) 0.628 > (1986) 0 > (1986) 13 > (1986) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991042a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0080 124.1350 10.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 123.1820 10.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 123.5460 10.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 122.3980 10.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2360 122.0610 10.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6140 120.7700 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0690 120.4760 10.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8580 120.2170 9.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.3560 8.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2060 119.7240 7.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9720 120.2480 6.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 121.1680 6.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7770 121.1890 7.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0810 121.9420 7.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 31.9880 123.2640 6.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3490 123.9500 6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4070 122.9830 6.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3740 121.6810 6.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0710 121.1000 6.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2090 119.8520 9.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7910 119.7430 11.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0250 119.9890 12.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6750 120.3500 12.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.6390 13.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4130 120.1630 14.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.0230 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.9640 15.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6320 119.8920 13.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5990 119.7100 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 120.0320 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9240 121.3640 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6810 121.8840 10.5500 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 14 13 1 6 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 13 9 1 0 19 14 1 0 28 22 1 0 M END > (1987) 52_2H42_II260802140919497991042a > (1987) Nc1nc2cc(-c3c(-n4ccnc4C4CCCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (1987) -13.5 > (1987) 431.46 > (1987) 2.74 > (1987) 121.6 > (1987) 0.511 > (1987) 0 > (1987) 15 > (1987) A:HOH86;A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991376b RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.3030 120.6550 9.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5870 120.9610 10.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4830 119.9470 10.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 120.5800 10.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9580 120.1190 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9740 121.0040 10.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.4720 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 120.1680 9.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7210 120.3260 8.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5800 121.5520 7.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3120 122.9140 7.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0580 123.9520 7.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1020 123.6590 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3850 122.3330 5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3870 122.0380 5.1010 F 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 121.3000 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1630 120.2540 7.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4730 119.4700 6.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 118.9920 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4880 119.7230 9.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9510 119.5670 11.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1110 119.8540 12.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8130 120.3070 12.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 120.6650 13.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 120.1870 14.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7910 119.9130 14.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2280 119.8160 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.7140 13.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 122.4440 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4360 122.8790 10.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4020 121.9580 10.2650 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0830 122.1900 10.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 9 17 1 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 19 9 1 0 28 22 1 0 16 10 1 0 M END > (1988) 52_2H42_II260802140919497991376b > (1988) Nc1nc2cc(-c3c(C4(c5cccc(F)c5)CCC4)ccc4c3OCC(=O)N4)ccn2n1 > (1988) -13.5 > (1988) 429.46 > (1988) 3.92 > (1988) 94.5 > (1988) 0.515 > (1988) 0 > (1988) 13 > (1988) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497991912a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 33.1360 121.8530 5.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7560 122.0380 7.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8820 122.6830 7.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4520 122.7890 7.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2650 121.8470 7.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6230 121.3540 6.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7710 120.1750 6.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5220 119.5440 7.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6680 120.5130 8.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 31.0810 120.4240 9.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4570 120.1670 9.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9990 120.0270 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1710 120.1180 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 120.3550 11.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2430 120.5130 10.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.7720 10.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8080 119.6730 10.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 119.9490 10.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 121.2730 10.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8140 121.7540 10.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 123.0650 10.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0570 123.9910 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 123.4720 10.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.3400 10.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3610 122.0480 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9630 120.5050 13.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 119.9780 14.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 119.9810 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.9130 15.6570 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7260 119.9960 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 2 1 M END > (1989) 52_2H42_II260802140919497991912a > (1989) C[NH+](C)CC1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1989) -13.5 > (1989) 407.5 > (1989) 1.34 > (1989) 99.0 > (1989) 0.606 > (1989) 1 > (1989) 12 > (1989) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497992082c RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.4920 125.2620 5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7490 124.0080 5.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2360 122.7680 5.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5280 121.6030 5.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0860 120.2780 5.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 121.7240 6.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5170 120.5200 6.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 30.6750 119.8830 5.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6410 120.9180 8.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1620 120.5670 9.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5500 120.4660 9.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 120.1400 10.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2620 119.9340 11.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8740 120.0580 11.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 120.3830 10.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 120.5310 10.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9500 119.3960 10.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6240 119.5920 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 120.8680 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 121.2820 10.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 122.5880 10.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.4530 10.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 123.0540 10.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 121.9680 10.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 121.7600 10.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 119.8340 12.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5970 119.7730 14.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0760 119.4340 14.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5890 119.0960 15.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.5870 13.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 123.0160 6.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 124.1360 6.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 6 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 6 31 1 0 31 32 2 0 32 2 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 9 1 M END > (1990) 52_2H42_II260802140919497992082c > (1990) Cc1cc(C)c(C(C)[NH2+]c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (1990) -13.5 > (1990) 430.49 > (1990) 2.28 > (1990) 124.0 > (1990) 0.427 > (1990) 1 > (1990) 16 > (1990) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802140919497992587a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.6610 119.4710 6.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0860 119.3580 7.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 120.7040 8.1210 C 0 0 1 0 0 0 0 0 0 0 0 0 31.0720 120.4800 9.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4450 120.2340 9.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 120.0520 11.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1220 120.0940 12.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7540 120.3110 11.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.4970 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7450 120.6830 10.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 119.5530 10.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 119.7860 10.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 121.0960 10.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 121.5360 10.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 122.8530 10.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9140 123.7440 10.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 123.3060 10.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 122.1960 10.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 121.9530 10.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 120.4040 13.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3800 119.8810 14.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8820 119.8770 14.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3750 119.7720 15.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 119.9350 13.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4810 121.5470 7.2010 C 0 0 1 0 0 0 0 0 0 0 0 0 31.9790 122.8580 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1840 123.4710 7.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3220 122.9590 5.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4450 121.4400 5.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 120.7830 6.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 1 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 9 4 1 0 19 10 2 0 30 25 1 0 24 7 1 0 18 13 1 0 M CHG 1 30 1 M END > (1991) 52_2H42_II260802140919497992587a > (1991) CCC(c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCCC[NH2+]1 > (1991) -13.5 > (1991) 407.5 > (1991) 1.92 > (1991) 111.1 > (1991) 0.612 > (1991) 1 > (1991) 14 > (1991) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497992907a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 31.7430 122.8210 7.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3670 121.3430 7.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8420 121.0630 6.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1170 119.6300 5.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8380 118.8710 5.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0730 119.8780 6.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5740 119.6650 6.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 121.1300 6.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5690 119.7780 8.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2730 120.9560 8.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8380 120.6710 9.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2190 120.4120 10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8030 120.1610 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.1480 12.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.3850 12.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0360 120.6450 11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 120.8740 11.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 119.7880 11.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 120.0540 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8610 121.3550 10.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 121.8230 10.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7900 123.1080 10.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 124.0110 10.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 123.5220 10.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 122.4110 10.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 122.1330 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8290 120.4300 13.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3690 119.8260 14.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8010 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4190 119.6280 15.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6130 119.9170 13.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 1 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 2 1 0 16 11 1 0 26 17 2 0 8 3 1 0 31 14 1 0 25 20 1 0 M END > (1992) 52_2H42_II260802140919497992907a > (1992) CC1C2CCC(C)(O2)OC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1992) -13.5 > (1992) 421.46 > (1992) 2.91 > (1992) 113.0 > (1992) 0.654 > (1992) 0 > (1992) 14 > (1992) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497993084a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 24.1720 123.8440 10.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 122.9090 10.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 123.2800 10.4630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 122.1460 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 121.8200 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8520 120.5530 10.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.2800 10.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1630 120.0590 9.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 120.0650 8.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6820 120.8700 7.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 122.2620 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9180 122.4920 6.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 123.8560 6.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9470 123.8670 5.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8050 124.2660 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2220 121.3300 5.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 120.3100 6.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 119.8290 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0290 119.8060 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1680 120.0040 12.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.2360 11.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9270 120.4770 12.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3980 120.1660 14.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1170 14.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 120.1290 15.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 119.9920 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9050 119.5010 9.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 119.8090 9.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 121.1190 10.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9370 121.6330 9.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 10 2 0 26 20 1 0 15 13 1 0 M END > (1993) 52_2H42_II260802140919497993084a > (1993) Nc1nc2cc(-c3c(Cc4cc(C5CC5)on4)ccc4c3OCC(=O)N4)ccn2n1 > (1993) -13.5 > (1993) 402.41 > (1993) 2.77 > (1993) 120.6 > (1993) 0.538 > (1993) 0 > (1993) 13 > (1993) A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497993566a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 33.1730 120.9840 5.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 122.0300 6.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8510 121.4660 6.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 121.4940 7.3520 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6110 121.5540 6.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2540 120.1090 6.7200 N 0 0 2 0 0 0 0 0 0 0 0 0 26.7740 119.8610 6.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 121.1480 6.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0070 119.3270 7.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.1210 8.0270 C 0 0 2 0 0 0 0 0 0 0 0 0 30.7920 120.1080 9.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1760 119.8760 9.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7720 119.8460 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 120.0360 12.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6220 120.2630 11.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.3050 10.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5500 120.5680 10.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5580 119.4920 10.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 119.7860 10.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 121.1070 10.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6000 121.6260 10.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 122.9270 10.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8930 123.8760 10.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 123.2990 10.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 122.1500 10.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 121.8310 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8210 120.5000 13.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.1810 14.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.1450 14.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 120.1640 15.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6090 120.0260 13.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 6 4 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 6 9 1 0 9 10 1 0 10 11 1 1 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 4 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M CHG 1 6 1 M END > (1994) 52_2H42_II260802140919497993566a > (1994) CCOC1C[NH+](CC)CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1994) -13.5 > (1994) 423.5 > (1994) 0.72 > (1994) 108.2 > (1994) 0.558 > (1994) 1 > (1994) 13 > (1994) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497993637a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 34.4990 119.5750 3.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0430 120.6320 4.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7310 121.8560 4.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2790 122.8680 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1390 122.6320 6.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 121.4230 6.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8810 120.4270 5.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2830 121.4320 7.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 30.8160 120.1780 7.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2920 120.0600 9.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6530 119.8060 9.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1390 119.7010 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2710 119.8630 11.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 120.1210 11.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.2140 10.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9690 120.4860 10.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0270 119.4230 9.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 119.7090 9.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 121.0130 9.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0200 121.5020 9.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1920 122.7790 9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2280 123.6950 10.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 123.1710 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1440 122.0540 10.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5270 121.7520 10.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0150 120.2360 12.6410 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5840 120.4610 13.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9950 119.9640 14.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8290 15.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7740 119.7390 13.1170 N 0 0 0 0 0 0 0 0 0 0 0 0 31.4810 122.5900 8.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 123.5670 7.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 8 31 1 0 31 32 1 0 7 2 1 0 15 10 1 0 25 16 2 0 32 5 1 0 30 13 1 0 24 19 1 0 M END > (1995) 52_2H42_II260802140919497993637a > (1995) Cc1ccc2c(c1)N(Cc1ccc3c(c1-c1ccn4nc(N)nc4c1)OCC(=O)N3)CC2 > (1995) -13.5 > (1995) 426.48 > (1995) 3.18 > (1995) 97.8 > (1995) 0.522 > (1995) 0 > (1995) 13 > (1995) A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497993789a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 24.1930 123.9190 9.9880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0810 122.9720 10.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 123.3340 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9680 122.1940 10.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 121.8580 10.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6870 120.5650 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.2900 11.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9230 120.0680 10.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.0550 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3400 120.4150 7.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0690 121.6190 6.9770 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3670 122.9430 7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 122.9820 7.0190 C 0 0 1 0 0 0 0 0 0 0 0 0 33.9570 122.4240 7.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2230 123.0410 7.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 122.0190 5.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3060 119.8680 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9000 119.8640 11.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.0590 12.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7390 120.2700 12.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 120.5330 13.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 120.1810 14.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0090 120.1960 15.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.2510 16.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 120.0760 13.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 119.5110 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 119.8320 10.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 121.1600 10.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 121.6860 10.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 11 10 1 1 11 12 1 0 12 13 1 0 13 14 1 1 14 15 1 0 13 16 1 0 8 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 6 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 2 2 0 28 4 1 0 20 7 2 0 16 11 1 0 25 19 1 0 M CHG 1 15 1 M END > (1996) 52_2H42_II260802140919497993789a > (1996) Nc1nc2cc(-c3c(COC4CC(C[NH3+])C4)ccc4c3OCC(=O)N4)ccn2n1 > (1996) -13.5 > (1996) 395.44 > (1996) 0.85 > (1996) 131.4 > (1996) 0.587 > (1996) 1 > (1996) 14 > (1996) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994094a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.1160 119.5300 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2070 119.7200 7.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8630 120.7580 8.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1360 122.1420 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4130 122.3500 7.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 122.3660 5.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9480 122.5810 5.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5190 122.6940 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9680 122.9320 7.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6110 122.5590 7.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2010 120.5520 9.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5790 120.3670 9.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0830 120.1360 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 120.0870 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.2580 12.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3120 120.4880 10.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8410 120.6200 10.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 119.4520 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6280 119.6290 10.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 120.9190 10.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 121.3050 10.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9080 122.6280 10.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8870 123.4780 10.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 123.1340 10.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.0540 10.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 121.8680 10.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9360 120.1430 13.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.2750 14.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9300 119.8500 14.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3830 119.5990 15.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7220 119.8330 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 15 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 10 5 1 0 16 11 1 0 26 17 2 0 31 14 1 0 25 20 1 0 M END > (1997) 52_2H42_II260802140919497994094a > (1997) CCN(Cc1c[nH]c(C)n1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (1997) -13.5 > (1997) 418.46 > (1997) 2.37 > (1997) 126.5 > (1997) 0.454 > (1997) 0 > (1997) 15 > (1997) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802140919497994460c RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.9920 121.7760 5.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4030 121.4830 6.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3450 121.2130 5.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6620 120.7300 7.4780 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5610 120.1730 8.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0180 120.0020 9.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 119.6500 9.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8770 119.5180 11.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 119.7420 12.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7010 120.0810 12.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1740 120.2170 10.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.5540 10.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7210 119.5100 10.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 119.8590 10.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 121.2050 10.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 121.7490 10.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 123.0440 10.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1990 124.0260 10.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 123.3860 10.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 122.2260 10.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 121.8610 10.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 120.2170 13.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 120.5650 14.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.9250 14.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.7670 15.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.5950 13.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9150 122.2300 7.4160 C 0 0 1 0 0 0 0 0 0 0 0 0 33.3150 122.6950 7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7050 123.5430 6.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0330 122.2060 8.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 4 27 1 0 27 28 1 6 28 29 2 0 28 30 1 0 27 2 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M CHG 1 30 -1 M END > (1998) 52_2H42_II260802140919497994460c > (1998) CC1(C)C(Cc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)C1C(=O)[O-] > (1998) -13.5 > (1998) 406.42 > (1998) 0.87 > (1998) 134.7 > (1998) 0.656 > (1998) -1 > (1998) 14 > (1998) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994506a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.7220 119.5410 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8720 120.4060 7.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4680 119.7500 8.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.5870 8.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9610 120.4540 10.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 120.1520 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8660 120.0020 11.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0460 120.1380 12.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6870 120.4230 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 120.5860 11.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6730 120.8610 11.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 119.8620 11.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 120.1800 11.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 121.4510 11.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 121.9870 11.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9870 123.2230 10.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 124.1610 10.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 123.5380 10.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 122.4150 10.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 122.0680 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 120.6030 13.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.1360 14.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 120.0500 15.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3550 119.9640 16.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6070 120.0060 13.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7050 120.7090 7.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2300 121.3980 6.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9120 122.8820 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3970 121.3510 5.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 120.6110 6.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4300 121.2880 4.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 4 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 27 30 1 0 30 31 1 6 30 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M CHG 1 31 1 M END > (1999) 52_2H42_II260802140919497994506a > (1999) CC1CN(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC(C)(C)C1[NH3+] > (1999) -13.5 > (1999) 422.51 > (1999) 1.4 > (1999) 125.4 > (1999) 0.573 > (1999) 1 > (1999) 16 > (1999) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497994520a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 31.7660 123.9150 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 122.3960 7.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2100 122.0690 5.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4470 121.7880 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.3740 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0220 120.2360 9.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3980 119.9910 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9460 119.8470 11.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 119.9550 12.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7610 120.2040 12.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2010 120.3460 10.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7450 120.6100 10.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 119.5350 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 119.8330 10.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 121.1590 10.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 121.6620 10.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0220 122.9610 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0860 123.8970 10.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 123.3510 10.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9600 122.2110 10.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 121.8980 10.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.2660 13.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5230 120.4590 14.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 119.9610 14.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 119.7840 15.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6830 119.7880 13.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4060 119.4130 7.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 119.2410 7.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 5 27 1 0 27 28 1 0 28 5 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (2000) 52_2H42_II260802140919497994520a > (2000) CC(C)CC1(c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (2000) -13.5 > (2000) 377.45 > (2000) 3.39 > (2000) 94.5 > (2000) 0.727 > (2000) 0 > (2000) 13 > (2000) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497994552a RDKit 3D 28 31 0 0 0 0 0 0 0 0999 V2000 29.8880 118.8840 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 119.4660 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3750 120.5730 8.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 30.5050 122.0260 7.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5590 122.2740 6.5870 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9500 122.5810 7.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1330 123.3280 5.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9560 120.4170 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3410 120.2250 9.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0680 11.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0870 12.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.2710 12.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 120.4470 10.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6690 120.6550 10.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 119.5330 10.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 119.7790 10.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 121.0950 10.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 121.5480 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 122.8630 10.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8770 123.7660 10.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 123.3060 10.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8180 122.1880 10.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 121.9290 10.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.3450 13.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4200 119.8690 14.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.8810 14.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4530 119.7810 15.6930 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.9440 13.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (2001) 52_2H42_II260802140919497994552a > (2001) CCC(CC(C)O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2001) -13.5 > (2001) 381.44 > (2001) 2.57 > (2001) 114.8 > (2001) 0.626 > (2001) 0 > (2001) 14 > (2001) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497995752a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 30.9750 120.8550 5.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6090 121.3680 6.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5400 120.3130 7.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4450 120.5430 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9750 120.3700 10.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3460 120.1030 10.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9010 119.9590 11.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0920 120.0770 12.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7260 120.3460 12.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1560 120.5010 11.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7120 120.8090 11.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6770 119.8080 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 120.1430 11.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 121.4350 11.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 121.9660 10.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0820 123.2170 10.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1830 124.1570 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 123.5370 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.4130 10.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3650 122.0590 10.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9050 120.5270 13.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4140 120.0510 14.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 119.9820 15.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.8980 16.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.9510 14.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 33.0120 121.9270 6.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1000 123.0520 7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 123.5990 7.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8190 122.4950 7.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 2 1 0 10 5 1 0 20 11 2 0 25 8 1 0 19 14 1 0 M END > (2002) 52_2H42_II260802140919497995752a > (2002) CC1(CCc2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCCO1 > (2002) -13.5 > (2002) 393.45 > (2002) 2.81 > (2002) 103.8 > (2002) 0.706 > (2002) 0 > (2002) 15 > (2002) A:HOH86;A:H613;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996296b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.9780 123.8500 10.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9190 122.9090 10.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2110 123.2900 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 122.1480 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 121.8290 10.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6520 120.5430 10.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 120.2640 10.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9080 120.1210 9.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 120.2840 7.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9400 121.4850 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 122.2590 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3030 122.5460 6.9730 C 0 0 1 0 0 0 0 0 0 0 0 0 33.2300 123.8910 6.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6140 124.4680 5.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6640 123.3710 5.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6790 122.5740 7.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4190 122.5580 7.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 119.8180 9.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8410 119.6650 10.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0520 119.8150 11.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6900 120.1110 11.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.2020 12.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5220 120.3890 14.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9310 119.8420 14.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.6540 15.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6330 119.6350 13.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 119.4690 10.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 119.7720 10.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 121.1000 10.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7020 121.6050 10.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 12 11 1 1 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 17 12 1 0 26 20 1 0 M END > (2003) 52_2H42_II260802140919497996296b > (2003) Nc1nc2cc(-c3c(CCCC4CCCCO4)ccc4c3OCC(=O)N4)ccn2n1 > (2003) -13.5 > (2003) 407.47 > (2003) 3.2 > (2003) 103.8 > (2003) 0.673 > (2003) 0 > (2003) 12 > (2003) A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497996381a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 30.2000 119.4530 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4080 120.7770 8.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 31.3520 121.7460 7.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 121.1680 6.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3300 121.5500 6.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5720 121.6550 4.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6780 122.8830 6.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2220 120.5750 6.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 30.9220 120.5230 9.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2990 120.3000 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8190 120.0600 11.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9690 120.0470 12.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5980 120.2670 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0620 120.5030 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 120.7100 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.5860 10.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 119.8280 10.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8890 121.1410 10.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 121.5890 10.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7890 122.9020 10.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 123.8010 10.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0650 123.3500 10.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 122.2360 10.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1490 121.9830 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.2040 13.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 120.3020 14.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 119.8320 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.5720 16.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.7840 13.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 14 9 1 0 24 15 2 0 29 12 1 0 23 18 1 0 M END > (2004) 52_2H42_II260802140919497996381a > (2004) CC(CCC(C)(C)O)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2004) -13.5 > (2004) 395.46 > (2004) 2.96 > (2004) 114.8 > (2004) 0.612 > (2004) 0 > (2004) 13 > (2004) A:HOH86;A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497996923a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.6590 121.8050 6.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2810 121.2440 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0000 120.0650 6.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 122.1460 5.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 123.3000 6.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2990 122.8600 7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 121.7340 7.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7780 120.3510 8.0730 N 0 0 2 0 0 0 0 0 0 0 0 0 29.9210 119.1780 7.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1770 120.2290 9.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.9440 9.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0480 119.8140 11.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2010 119.9500 12.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.2140 11.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 120.3560 10.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8500 120.6230 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8670 119.5400 10.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5630 119.8390 10.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 121.1710 10.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 121.6730 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 122.9820 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 123.9200 10.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 123.3650 10.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 122.2230 10.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4410 121.9120 10.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.3990 12.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4460 119.9610 14.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9450 119.8920 14.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4310 119.8300 15.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 119.8420 13.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8620 121.7440 6.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0560 121.6250 5.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 1 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 1 0 32 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 8 1 M END > (2005) 52_2H42_II260802140919497996923a > (2005) CC(=O)N1CCC([NH+](C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (2005) -13.5 > (2005) 436.5 > (2005) 0.47 > (2005) 119.3 > (2005) 0.549 > (2005) 1 > (2005) 13 > (2005) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497997946a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.5910 124.2700 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7830 123.0690 5.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7300 122.7280 6.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 121.4750 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2890 121.6310 7.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4410 120.6040 8.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 30.3210 119.3160 7.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0270 120.4410 9.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 120.2340 9.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9800 120.0970 11.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 120.1580 12.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.3630 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.5100 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7500 120.7420 10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 119.6380 10.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 119.9020 10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 121.2190 10.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 121.6900 10.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 123.0010 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0110 123.9160 10.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 123.4210 10.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 122.2960 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3200 122.0180 10.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9720 120.4830 13.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.0170 14.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0190 120.0170 14.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5480 119.9420 15.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 120.0400 13.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.2050 123.0380 7.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 123.7000 7.1160 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 6 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 5 29 1 0 29 30 2 0 30 3 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (2006) 52_2H42_II260802140919497997946a > (2006) CCn1cc(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)cn1 > (2006) -13.5 > (2006) 403.45 > (2006) 2.68 > (2006) 112.4 > (2006) 0.542 > (2006) 0 > (2006) 14 > (2006) A:HOH86;A:H613;A:N661;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497998425a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1230 118.7960 6.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 118.9090 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3910 120.3160 7.9220 N 0 0 1 0 0 0 0 0 0 0 0 0 30.9780 120.2550 9.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3570 120.0440 9.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9250 119.9800 10.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 120.1130 11.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7410 120.3140 11.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1540 120.3870 10.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 120.6090 10.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7390 119.5010 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 119.7630 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 121.0800 10.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 121.5470 10.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 122.8560 10.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9200 123.7640 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 123.2770 10.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 122.1570 10.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2480 121.8880 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9150 120.4910 12.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4640 120.1730 14.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1390 14.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5200 120.1270 15.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7110 120.0680 13.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 31.0060 121.3760 6.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0180 120.8250 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6840 121.9400 5.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3370 122.9670 6.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8940 123.9480 5.3260 F 0 0 0 0 0 0 0 0 0 0 0 0 34.3340 122.3610 6.7560 F 0 0 0 0 0 0 0 0 0 0 0 0 32.3420 123.5520 7.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6720 122.4540 7.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 8 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 1 0 9 4 1 0 19 10 2 0 32 25 1 0 24 7 1 0 18 13 1 0 M CHG 1 3 1 M END > (2007) 52_2H42_II260802140919497998425a > (2007) CC[NH+](c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)C1CCC(F)(F)CC1 > (2007) -13.5 > (2007) 443.48 > (2007) 2.42 > (2007) 99.0 > (2007) 0.575 > (2007) 1 > (2007) 16 > (2007) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999524b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.8800 122.1020 6.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0300 121.5770 7.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4750 122.7590 8.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.3590 7.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 120.2670 9.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.0230 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9700 119.9270 10.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 120.0700 12.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7700 120.2910 11.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.3770 10.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7450 120.5540 10.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8280 119.4120 10.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 119.6270 10.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 120.9320 10.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.3550 10.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 122.6750 10.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8880 123.5540 9.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1490 123.1450 10.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 122.0430 10.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2620 121.8160 10.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.3670 12.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5100 120.5850 14.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.1390 14.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4350 120.0100 15.5530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.9520 13.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 121.1000 6.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5400 121.6050 6.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3910 121.0350 5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5940 119.8930 4.3960 S 0 0 0 0 0 0 0 0 0 0 0 0 32.1070 120.1630 5.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 2 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 10 5 1 0 20 11 2 0 30 26 2 0 25 8 1 0 19 14 1 0 M END > (2008) 52_2H42_II260802140919497999524b > (2008) CC(C)(Cc1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2)c1ccsc1 > (2008) -13.5 > (2008) 419.51 > (2008) 3.89 > (2008) 94.5 > (2008) 0.523 > (2008) 0 > (2008) 13 > (2008) A:H613;A:N661;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999587a RDKit 3D 28 32 0 0 0 0 0 0 0 0999 V2000 34.3240 122.1980 7.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4830 123.3370 7.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2020 123.1680 6.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1970 122.5570 7.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5870 121.2330 7.5880 C 0 0 1 0 0 0 0 0 0 0 0 0 31.4140 120.0120 7.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4750 120.0120 8.4950 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9830 119.9900 9.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 119.8270 10.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 119.8000 11.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0740 119.9730 12.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 120.1780 12.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1510 120.1940 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6960 120.4430 10.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 119.3470 10.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 119.6270 10.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 120.9540 10.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 121.4390 10.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 122.7510 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 123.6780 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2300 123.1580 10.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 122.0230 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2710 121.7290 10.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.3250 13.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4480 120.6220 14.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.1750 14.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 120.1000 16.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 119.9230 13.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 1 1 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 7 5 1 0 13 8 1 0 23 14 2 0 28 11 1 0 22 17 1 0 M END > (2009) 52_2H42_II260802140919497999587a > (2009) COCCC1CC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2009) -13.5 > (2009) 379.42 > (2009) 2.45 > (2009) 103.8 > (2009) 0.706 > (2009) 0 > (2009) 13 > (2009) A:HOH86;A:H613;A:N661;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802140919497999730b RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 29.4350 121.6590 5.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4890 121.9880 6.8190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7040 121.6490 7.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4830 120.2830 8.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 30.9810 119.1210 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0340 120.2070 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3840 119.8650 9.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9310 119.8010 11.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1320 120.0580 12.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7810 120.3730 12.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 120.4470 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 120.7380 10.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 119.6790 10.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 120.0030 10.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 121.3390 10.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8420 121.8670 10.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 123.1690 10.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1780 124.1260 10.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 123.5280 10.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 122.3740 10.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3930 122.0310 10.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.6690 13.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 120.2660 14.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.1640 14.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4660 120.1530 15.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7030 120.0120 13.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9710 121.7990 6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6490 122.6460 7.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2790 122.8640 8.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 1 0 28 29 1 0 29 3 1 0 11 6 1 0 21 12 2 0 26 9 1 0 20 15 1 0 M END > (2010) 52_2H42_II260802140919497999730b > (2010) COC1(C(C)c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CCC1 > (2010) -13.5 > (2010) 393.45 > (2010) 2.98 > (2010) 103.8 > (2010) 0.706 > (2010) 0 > (2010) 14 > (2010) A:H613;A:N661;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802140919497999821a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 34.1590 121.9310 7.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 121.5760 6.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6500 122.3500 7.6700 C 0 0 1 0 0 0 0 0 0 0 0 0 31.3730 123.7520 7.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 121.6200 7.8980 N 0 0 1 0 0 0 0 0 0 0 0 0 29.3350 121.5210 6.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7840 120.1060 6.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0340 119.6650 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.2550 8.5630 C 0 0 2 0 0 0 0 0 0 0 0 0 30.8580 120.1910 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2220 119.8810 10.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7680 119.7670 11.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9580 119.9450 12.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.2460 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0420 120.3800 11.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 120.7270 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5390 119.7380 11.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2530 120.1150 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 121.4430 10.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 122.0030 10.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0520 123.2570 10.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 124.2170 10.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 123.5550 10.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 122.4160 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2840 122.0310 10.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.4810 13.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.0670 14.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.9480 15.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2820 119.8890 16.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.8470 13.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 9 5 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 5 1 M END > (2011) 52_2H42_II260802140919497999821a > (2011) CCC(C)[NH+]1CCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2011) -13.5 > (2011) 407.5 > (2011) 1.83 > (2011) 99.0 > (2011) 0.613 > (2011) 1 > (2011) 13 > (2011) A:HOH86;A:H613;A:N662;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021428031315101643b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.7880 122.3570 16.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 120.8380 16.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2340 120.1570 14.8060 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6080 120.7960 13.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2140 120.5390 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4370 120.7770 11.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.5770 10.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1840 120.8230 8.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6040 121.0730 7.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5730 121.2160 6.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5040 121.0490 7.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8010 120.8090 8.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7380 120.5480 9.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4060 121.0100 9.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1400 120.5860 7.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1730 121.1890 6.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3100 120.1660 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1190 119.9520 11.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5650 119.5400 10.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1620 119.9710 9.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1900 119.2340 8.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7210 119.6350 7.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2390 120.7580 7.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7480 121.1420 5.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2470 122.2410 5.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2460 122.9120 5.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6850 122.5890 7.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 34.1930 121.5030 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6710 121.0950 8.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5520 120.1420 12.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.0020 13.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 120.1440 14.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4950 120.1540 15.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (2012) 52_2H42_II2608021428031315101643b > (2012) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Cc3ccc4nncnc4c3)c2NC1=O > (2012) -13.5 > (2012) 442.5 > (2012) 1.67 > (2012) 111.4 > (2012) 0.497 > (2012) 1 > (2012) 14 > (2012) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315107716b RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 28.9960 122.1260 15.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7510 120.8340 16.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1380 14.7490 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7550 120.8060 13.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.4590 12.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6090 120.7040 11.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 120.4520 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 120.6900 8.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.6250 7.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 120.9420 6.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 121.1990 7.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0600 121.0970 8.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0520 121.3920 9.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 122.1860 9.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4130 121.6300 7.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 121.6620 6.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4510 119.9380 9.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2840 119.6640 11.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7170 119.0580 10.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0100 117.6570 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9600 116.8040 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1970 115.5530 11.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4810 115.1710 12.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5510 116.0570 13.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2960 117.2710 12.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4520 119.3830 9.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9370 119.9810 10.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6910 119.9570 12.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3820 119.8120 13.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 119.9850 14.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.9300 15.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 26 1 0 26 27 1 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 25 20 1 0 M CHG 1 14 1 M END > (2013) 52_2H42_II2608021428031315107716b > (2013) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3(c4ccccn4)CC3)c2NC1=O > (2013) -13.5 > (2013) 416.51 > (2013) 2.21 > (2013) 85.7 > (2013) 0.683 > (2013) 1 > (2013) 15 > (2013) A:HOH86;A:Y612;A:N662;A:L725;A:L765;A:A767;A:I768;A:A779;A:V782;A:A783;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315109211a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.3820 122.4110 15.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 121.0240 15.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3370 120.2440 14.7380 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7850 120.9060 13.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 120.5330 12.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5930 120.8420 11.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0930 120.5320 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4010 120.9380 8.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 121.6130 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 121.7760 6.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8320 121.1830 7.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0700 120.6520 8.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0250 119.9040 9.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6650 120.2180 8.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6060 120.1750 7.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 121.2060 6.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3290 119.8870 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1590 119.6800 11.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5750 119.1750 10.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9890 119.4070 9.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 35.0770 118.5560 8.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3180 120.0220 9.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 35.3560 120.9560 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3580 120.5200 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4040 121.6630 5.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4260 121.7470 4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4290 122.7240 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4010 122.3320 7.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6280 119.9670 12.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.7470 13.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.9570 14.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5490 119.8300 15.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 20 19 1 1 20 21 1 0 21 22 1 0 22 23 1 6 23 24 2 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 22 20 1 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (2014) 52_2H42_II2608021428031315109211a > (2014) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC3CC3c3cn(C)cn3)c2NC1=O > (2014) -13.5 > (2014) 433.54 > (2014) 1.82 > (2014) 90.6 > (2014) 0.642 > (2014) 1 > (2014) 11 > (2014) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315110727a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9240 122.1330 15.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7550 120.9130 16.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3870 120.2120 15.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8660 120.8500 13.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.4860 12.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 120.6730 11.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4040 120.4010 10.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6990 120.6600 9.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 121.1400 7.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1650 121.2790 6.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 120.9120 7.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 120.5250 8.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2480 120.1300 9.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 119.7990 9.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6730 120.8140 8.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7840 120.8820 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7200 119.9240 10.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4700 119.7430 11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9010 119.2650 11.3220 C 0 0 2 0 0 0 0 0 0 0 0 0 34.4850 119.4460 9.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5540 118.3570 9.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0710 117.2920 10.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4760 115.9690 10.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9390 115.1630 11.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3160 113.8790 11.7930 F 0 0 0 0 0 0 0 0 0 0 0 0 34.0310 115.6620 12.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6460 116.9950 12.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7960 117.4880 13.4930 F 0 0 0 0 0 0 0 0 0 0 0 0 34.1490 117.8030 11.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 120.0420 12.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.9830 13.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9210 120.2020 15.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 120.2890 16.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 19 1 0 16 11 1 0 29 22 1 0 M CHG 1 14 1 M END > (2015) 52_2H42_II2608021428031315110727a > (2015) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C3CCc4cc(F)cc(F)c43)c2NC1=O > (2015) -13.5 > (2015) 451.5 > (2015) 3.09 > (2015) 72.8 > (2015) 0.643 > (2015) 1 > (2015) 17 > (2015) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021428031315118439c RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 33.9990 119.7440 8.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1850 120.4800 9.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6300 119.8030 10.9570 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8710 118.2900 11.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8930 117.6970 10.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4120 116.4620 10.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0200 115.7930 11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7610 114.8320 12.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 116.3460 12.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4670 115.9400 13.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 33.2890 117.5260 12.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1620 120.1680 11.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3230 120.5580 10.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9350 120.7000 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1680 120.9040 9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5530 120.9570 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5040 120.9430 6.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4520 120.8050 7.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 120.9290 9.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 120.9480 10.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5490 120.2040 9.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0550 120.5080 8.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 120.3430 7.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3650 120.6030 11.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1840 120.3310 12.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5710 120.1000 12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3230 119.7700 13.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7870 119.7660 14.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.4170 15.9050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.3170 15.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 30.4270 121.7720 15.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0470 122.3960 15.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5270 120.2410 13.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 14 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 6 31 32 1 0 30 33 1 0 11 4 1 0 26 12 1 0 19 15 2 0 33 25 1 0 23 18 1 0 M CHG 3 8 -1 10 -1 21 1 M END > (2016) 52_2H42_II2608021428031315118439c > (2016) CCC(c1ccc([O-])c([O-])c1)c1cc(-c2cnn3c2C[NH2+]CC3)cc2c1NC(=O)[C@@H](CC)O2 > (2016) -13.5 > (2016) 447.52 > (2016) 1.43 > (2016) 118.9 > (2016) 0.613 > (2016) -1 > (2016) 15 > (2016) A:HOH86;A:H613;A:N661;A:N662;A:L725;A:L765;A:A779;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131516211a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.2170 122.5080 15.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 121.6740 15.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.2130 15.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3640 120.0820 14.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8890 120.1910 13.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9630 120.4140 12.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3880 120.4970 10.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4320 120.7070 9.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4080 120.1930 8.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3250 120.5910 7.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6540 121.3330 8.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2680 121.4450 9.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6410 122.1870 10.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5640 123.0980 10.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6470 122.4320 9.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4210 121.9870 8.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7510 120.3730 10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6960 120.1350 11.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1550 120.0090 11.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3320 119.4710 9.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9700 120.5050 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2810 120.6520 8.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4970 121.6860 7.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3910 122.2910 7.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9830 121.5960 7.8600 S 0 0 0 0 0 0 0 0 0 0 0 0 34.6960 123.4020 6.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2230 123.6050 6.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7510 122.2920 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2500 120.0450 12.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1400 119.7740 13.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7410 119.7370 15.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 119.4070 16.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 25 21 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (2017) 52_2H42_II260802142803131516211a > (2017) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3nc4c(s3)CCC4)c2NC1=O > (2017) -13.5 > (2017) 450.59 > (2017) 2.47 > (2017) 85.7 > (2017) 0.625 > (2017) 1 > (2017) 11 > (2017) A:HOH86;A:L725;A:L765;A:Q775;A:A779;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131524920a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.7450 122.2280 15.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7860 120.7060 15.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3160 120.0870 14.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7190 120.7720 13.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3470 120.5420 12.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 120.7920 11.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1600 120.6540 9.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3880 120.9200 8.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7670 121.5650 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 121.6470 6.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 121.0480 7.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0490 120.6150 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 119.9710 9.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6520 120.2500 8.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5190 120.0520 7.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 121.0090 6.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4970 120.2480 9.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 119.9950 10.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7240 119.5860 10.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9840 119.0480 9.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8960 119.9520 8.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0860 119.4750 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9610 120.2340 7.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6380 121.5400 7.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 122.1130 7.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1420 123.7780 7.2680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.5990 121.3080 8.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 120.1530 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 119.9770 13.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8530 120.0560 14.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5450 120.0170 15.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 18 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (2018) 52_2H42_II260802142803131524920a > (2018) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CCc3cncc(Cl)c3)c2NC1=O > (2018) -13.5 > (2018) 438.94 > (2018) 2.57 > (2018) 85.7 > (2018) 0.641 > (2018) 1 > (2018) 11 > (2018) A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131531041a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 35.8870 118.9450 8.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9810 118.8150 9.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9500 119.8410 10.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2720 119.3010 11.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9230 119.6970 11.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0740 119.7970 10.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.2700 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9020 120.3810 9.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2370 120.3610 8.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1590 120.4660 7.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1460 120.5590 8.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5220 120.4870 9.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 120.5320 10.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1560 120.2210 10.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 120.9790 8.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 120.6030 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2750 120.6370 11.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 120.5100 13.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3970 120.0350 12.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1850 119.9130 14.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6940 120.1600 15.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 120.1560 16.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1620 120.3270 15.3470 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7260 121.1520 16.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9850 122.4300 16.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5610 120.9350 14.1960 O 0 0 0 0 0 0 0 0 0 0 0 0 33.8020 117.9910 11.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4270 117.0780 12.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0650 115.8350 12.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0700 115.5180 11.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4530 116.4410 10.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8130 117.6720 10.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 1 24 25 1 0 23 26 1 0 4 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 2 1 0 19 5 1 0 32 27 1 0 12 8 2 0 26 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (2019) 52_2H42_II260802142803131531041a > (2019) C=C1CN(c2cc(-c3cnn4c3C[NH2+]CC4)cc3c2NC(=O)[C@@H](CC)O3)c2ccccc21 > (2019) -13.5 > (2019) 428.52 > (2019) 2.9 > (2019) 76.0 > (2019) 0.673 > (2019) 1 > (2019) 15 > (2019) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131536687b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.0480 122.1440 16.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 121.0840 16.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4250 120.2910 15.3440 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8510 120.9850 14.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.5590 13.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4880 120.8790 11.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8910 120.5330 10.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1460 120.8490 9.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 120.5880 9.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5730 120.8210 7.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7770 121.1780 7.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 29.7190 121.3470 8.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0520 121.8710 7.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4340 121.3750 6.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4510 121.6640 5.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0660 121.1120 5.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1030 119.8550 10.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0150 119.6370 11.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3410 119.2050 11.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 34.0260 120.0110 10.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 119.6260 9.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6370 120.4750 8.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9260 120.2210 7.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8800 119.0340 6.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2920 121.1720 6.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 35.6470 118.3290 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1070 117.5490 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8740 117.9600 11.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4130 117.1840 12.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5740 119.9420 12.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3760 119.7540 13.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9290 119.9880 15.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6710 119.8730 16.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 21 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (2020) 52_2H42_II260802142803131536687b > (2020) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(-n3cc(CC(=O)[O-])ccc3=O)c2NC1=O > (2020) -13.5 > (2020) 449.47 > (2020) -0.82 > (2020) 134.9 > (2020) 0.523 > (2020) 0 > (2020) 16 > (2020) A:HOH86;A:Y612;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131545054b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.2740 121.9620 15.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8410 120.5620 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 119.9880 14.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8550 120.6430 13.5080 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.4090 12.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7060 120.6090 11.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2790 120.4490 9.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5570 120.7960 8.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 121.3860 7.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9890 121.5090 6.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 120.9720 7.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 120.5170 8.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1840 119.8390 9.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8100 120.1480 8.8160 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 120.0110 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 120.9760 6.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6150 120.0460 9.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.9610 10.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9440 119.7910 10.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3600 120.3810 9.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6390 121.4410 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1230 122.1200 7.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3300 123.2650 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3240 121.6870 7.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8580 122.4020 6.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 36.4110 123.6340 6.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0540 120.6140 7.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3380 120.1350 7.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5470 119.9530 8.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8550 120.1080 12.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 120.0330 13.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 120.1050 14.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7060 120.1720 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 2 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2021) 52_2H42_II260802142803131545054b > (2021) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(Cc3cc(C)c(OC)c(C)c3)c2NC1=O > (2021) -13.5 > (2021) 447.56 > (2021) 2.95 > (2021) 82.0 > (2021) 0.63 > (2021) 1 > (2021) 13 > (2021) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802142803131557957b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.6490 122.3600 15.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 120.8450 15.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3190 120.1700 14.5180 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7400 120.8030 13.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3890 120.5330 12.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6580 120.7890 11.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2490 120.6120 9.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5130 120.9060 8.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9570 121.4000 7.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9480 121.5760 6.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 121.2290 7.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 120.8110 8.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0650 120.4360 9.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 120.1640 8.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4710 121.2110 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 121.2570 6.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5720 120.1630 9.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3340 119.9000 10.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7770 119.4400 10.7460 C 0 0 1 0 0 0 0 0 0 0 0 0 33.8810 118.0360 10.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 119.7520 9.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7580 120.0280 8.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2710 120.3700 7.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2710 121.7010 6.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7730 122.0340 5.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2740 121.0380 4.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2740 119.7070 4.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7730 119.3730 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7240 120.1040 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9430 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8520 120.0820 14.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5280 120.0500 15.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 3 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 23 1 0 16 11 1 0 M CHG 1 14 1 M END > (2022) 52_2H42_II260802142803131557957b > (2022) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(O)C#Cc3ccccc3)c2NC1=O > (2022) -13.5 > (2022) 429.5 > (2022) 1.82 > (2022) 93.0 > (2022) 0.554 > (2022) 1 > (2022) 12 > (2022) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802142803131574483b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.8120 121.9550 15.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9090 120.9900 15.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 120.2780 14.5750 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0550 120.8510 13.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7880 120.5320 12.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1280 120.6730 11.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8080 120.4480 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1500 120.6170 8.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 121.0940 7.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7390 121.1470 6.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.6890 6.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8080 120.3890 8.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 119.9230 9.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 120.2300 8.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 119.8640 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3830 120.6620 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1510 120.0500 9.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8340 119.8980 11.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2880 119.4790 11.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5710 118.4970 9.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0740 118.7690 8.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4820 120.0790 8.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5410 121.1610 8.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9460 122.3400 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0530 123.5160 7.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2970 122.5630 7.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 37.2300 121.5770 7.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4080 121.7320 7.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7650 120.2860 7.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1390 120.1600 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7780 120.1100 13.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0950 120.2920 14.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.3720 15.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 29 22 2 0 16 11 1 0 M CHG 1 14 1 M END > (2023) 52_2H42_II260802142803131574483b > (2023) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC=Cc3cc(C)oc(=O)c3)c2NC1=O > (2023) -13.5 > (2023) 447.52 > (2023) 2.25 > (2023) 103.0 > (2023) 0.625 > (2023) 1 > (2023) 14 > (2023) A:HOH86;A:Y612;A:N661;A:N662;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802142803131576380b RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.5670 122.0580 16.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 120.5360 16.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2110 119.9890 14.7710 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5430 120.6250 13.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.5260 12.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4020 120.7270 11.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9840 120.6750 10.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1870 120.7750 8.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5580 120.9040 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 120.9070 6.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4550 120.8020 7.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 120.7460 8.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 120.6950 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5040 120.1450 9.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 120.8130 8.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1160 120.6250 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3640 120.4760 9.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1790 120.2630 11.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6410 119.9630 10.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7980 118.9070 9.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0430 119.0840 8.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2430 120.3750 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3080 121.1970 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5040 122.4200 7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5210 123.2030 7.9370 F 0 0 0 0 0 0 0 0 0 0 0 0 34.6640 122.8430 6.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6060 122.0280 6.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4030 120.8020 6.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 120.0410 6.3660 F 0 0 0 0 0 0 0 0 0 0 0 0 31.5760 120.2890 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 120.1250 13.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7440 120.0890 14.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 120.0440 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 18 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (2024) 52_2H42_II260802142803131576380b > (2024) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(CC=Cc3cc(F)ccc3F)c2NC1=O > (2024) -13.5 > (2024) 451.5 > (2024) 3.27 > (2024) 72.8 > (2024) 0.626 > (2024) 1 > (2024) 16 > (2024) A:HOH86;A:Y612;A:H613;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802142803131578665a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.7020 122.2960 15.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8140 120.7820 15.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4110 120.1340 14.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8180 120.7450 13.5380 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.5080 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7600 120.6750 11.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3810 120.5270 9.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 120.7030 8.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0920 121.0080 7.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0860 121.1320 6.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9960 120.9300 7.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2560 120.6680 8.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1640 120.4780 9.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 120.1750 8.9070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6030 121.0890 7.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 120.9410 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7420 120.1980 9.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 120.0260 11.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0150 119.6820 10.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 34.5090 120.2750 9.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8120 120.3440 11.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 34.2680 118.1790 11.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0240 117.4160 10.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2080 116.0420 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6840 115.4000 11.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7650 114.0100 11.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8890 116.1370 12.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7020 117.5100 12.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 120.1890 12.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5580 120.0850 13.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9480 120.1610 14.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 120.1610 15.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 18 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 28 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (2025) 52_2H42_II260802142803131578665a > (2025) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)cc(C(C)(O)c3ccc(N)cc3)c2NC1=O > (2025) -13.5 > (2025) 434.52 > (2025) 1.57 > (2025) 119.0 > (2025) 0.465 > (2025) 1 > (2025) 13 > (2025) A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:A783;A:F786;A:L804;A:I813;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823301523a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3930 122.5940 15.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 121.6250 16.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 120.2290 15.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4460 120.1810 14.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 30.0530 120.2490 13.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2100 120.3980 12.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7340 120.4640 10.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7920 120.5780 9.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8190 119.9980 8.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 120.3390 7.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 121.1060 8.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 121.2980 9.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 122.1110 10.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9060 122.9910 10.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 122.2590 9.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8100 121.7250 7.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1300 120.3850 10.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7460 120.4570 9.1330 C 0 0 2 0 0 0 0 0 0 0 0 0 32.9420 119.5060 8.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3660 119.4140 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4710 120.7540 6.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1260 120.7570 5.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2550 121.9130 4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9710 121.8910 3.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 33.7350 123.1040 5.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0400 123.0970 6.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8840 121.9000 7.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1720 121.8810 8.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9590 120.1920 11.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4240 120.1340 12.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2690 119.9290 14.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8000 119.8850 15.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5550 119.6450 16.2490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (2026) 52_2H42_II260802143321823301523a > (2026) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CCc4nc(N)ccc4C3)cc2NC1=O > (2026) -13.5 > (2026) 445.55 > (2026) 1.99 > (2026) 111.7 > (2026) 0.571 > (2026) 1 > (2026) 12 > (2026) A:HOH86;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823303726a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 30.0890 122.3910 16.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 120.9050 15.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3290 120.1980 14.7530 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8260 120.8990 13.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4570 120.5590 12.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7730 120.8120 11.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3780 120.5550 10.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6190 120.8890 8.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 121.5670 7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9950 121.6400 6.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9990 120.9830 7.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 120.5150 8.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3320 119.7480 9.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 119.9300 8.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 119.8070 7.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7070 120.8810 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6860 120.0240 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.7170 8.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4550 120.7340 8.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1040 122.0810 8.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 123.0850 7.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4110 122.8440 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8340 121.5200 7.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0970 121.0760 7.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0520 119.4630 8.0810 S 0 0 0 0 0 0 0 0 0 0 0 0 35.4260 119.2520 8.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 120.4470 8.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3700 119.8020 11.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7560 120.0620 12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4620 119.8790 13.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8660 120.0710 14.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5350 120.0570 15.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (2027) 52_2H42_II260802143321823303726a > (2027) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cccc4nsnc34)cc2NC1=O > (2027) -13.5 > (2027) 447.54 > (2027) 2.33 > (2027) 98.5 > (2027) 0.5 > (2027) 1 > (2027) 13 > (2027) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823304201a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.5190 122.4580 15.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7460 120.9900 16.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.1670 14.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9020 120.8350 13.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6370 120.4650 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1150 120.8020 11.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.5110 10.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 120.8760 8.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6320 121.7740 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 121.9160 6.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7630 121.0580 7.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9960 120.3800 8.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 119.4080 8.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 119.8620 8.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 120.0350 7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 121.0810 6.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0790 119.8660 10.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9490 119.5320 9.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9940 120.5830 8.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4700 120.4140 7.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8340 119.8950 6.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 35.7600 120.9050 6.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4130 120.8490 5.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6360 121.4420 5.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7610 121.8630 7.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 36.6350 121.5310 7.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5960 119.5510 11.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.8440 12.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4340 119.5550 13.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 119.7890 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2900 119.6170 16.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (2028) 52_2H42_II260802143321823304201a > (2028) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCC(=O)n3ccnc3)cc2NC1=O > (2028) -13.5 > (2028) 421.48 > (2028) 1.21 > (2028) 107.7 > (2028) 0.644 > (2028) 1 > (2028) 14 > (2028) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823306347a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5130 120.0820 16.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8120 120.9920 15.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3350 120.2410 14.4640 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7740 120.8870 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3990 120.5780 12.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6900 120.8200 10.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2680 120.5760 9.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4430 120.8760 8.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7810 121.5820 7.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7510 121.6800 6.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 121.0050 7.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1020 120.5750 8.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1210 119.8790 9.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 120.0740 8.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 119.8500 7.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 120.8680 6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6020 120.1110 9.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3540 119.7740 8.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4380 120.7140 7.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1090 121.8760 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1300 122.7370 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4420 122.4380 7.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6810 121.2700 7.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7210 120.3870 8.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 36.5230 123.2020 6.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2020 124.5240 6.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0690 124.5220 5.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8120 123.9780 5.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 119.8780 10.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7050 120.1130 12.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.9290 13.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8740 120.1160 14.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 120.0860 15.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 28 21 1 0 M CHG 1 14 1 M END > (2029) 52_2H42_II260802143321823306347a > (2029) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc4c(cn3)OCCC4)cc2NC1=O > (2029) -13.5 > (2029) 446.53 > (2029) 2.05 > (2029) 94.9 > (2029) 0.64 > (2029) 1 > (2029) 16 > (2029) A:Y612;A:N661;A:N662;A:I665;A:L725;A:A767;A:I768;A:I778;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II260802143321823308940a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9810 122.1830 15.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8590 120.9850 16.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4090 120.2650 14.7620 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8480 120.9230 13.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4590 120.5780 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7280 120.7740 11.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.5080 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4990 120.7360 8.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8790 121.0340 7.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8210 121.1760 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 120.9390 7.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 120.6530 8.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 120.3640 9.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 119.9930 9.1920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4030 120.9270 8.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 120.8980 6.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 120.0460 9.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3270 119.7140 8.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2530 120.7800 8.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0960 122.1260 7.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3660 122.6110 7.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8950 123.8350 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2070 123.9290 6.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 37.0100 122.8340 6.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4500 123.0240 6.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5690 121.5760 7.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2230 121.5230 7.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5520 120.4120 7.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3610 119.8570 11.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 120.1230 12.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5160 119.9850 13.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9510 120.1860 14.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 120.2110 15.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (2030) 52_2H42_II260802143321823308940a > (2030) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc4cnc(C)cc4o3)cc2NC1=O > (2030) -13.5 > (2030) 444.52 > (2030) 2.78 > (2030) 98.8 > (2030) 0.504 > (2030) 1 > (2030) 15 > (2030) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233100855a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1170 122.2760 15.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.9260 16.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 120.1530 14.9050 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7940 120.7850 13.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 120.5450 12.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9710 120.8820 11.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6780 120.7040 10.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0020 121.0980 8.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3940 122.0600 7.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5130 122.1670 6.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5690 121.2760 7.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 120.6240 8.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 119.6290 8.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 119.8140 8.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 119.9350 6.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3850 121.1620 6.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0000 120.1910 10.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8140 119.9780 8.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2670 119.4120 7.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0600 119.1620 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4250 119.4830 6.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2380 119.2300 5.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6010 119.5550 5.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4430 119.3230 4.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1470 120.1650 6.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3510 120.4240 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9900 120.0840 7.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1750 120.3320 8.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5680 119.8780 11.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8480 120.0520 12.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.7700 13.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.8980 15.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3560 119.7290 16.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (2031) 52_2H42_II2608021433218233100855a > (2031) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4cc(C)ccc4c3)cc2NC1=O > (2031) -13.5 > (2031) 439.54 > (2031) 3.87 > (2031) 72.8 > (2031) 0.509 > (2031) 1 > (2031) 15 > (2031) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233104037b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.1370 122.2140 16.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7290 120.7460 16.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.0060 15.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7040 120.5920 13.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.4190 12.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.7180 11.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4550 120.5970 10.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.9040 9.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 121.3380 7.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1690 121.4050 7.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0900 121.0480 7.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 120.7770 9.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2690 120.3960 9.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 119.7940 9.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6970 120.6200 8.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8320 120.8010 7.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8050 120.1790 10.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6110 120.0300 9.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1380 120.0090 9.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9340 120.7930 8.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0770 120.2800 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8420 120.9510 6.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3420 122.1430 6.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2100 122.7490 6.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7100 124.0580 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5060 122.0560 7.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4510 119.9100 11.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 120.0240 12.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4410 119.7820 13.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.8580 15.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.7250 16.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2032) 52_2H42_II2608021433218233104037b > (2032) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cncc(C)c3)cc2NC1=O > (2032) -13.5 > (2032) 418.52 > (2032) 2.23 > (2032) 85.7 > (2032) 0.665 > (2032) 1 > (2032) 13 > (2032) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233104143a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 30.0860 122.0920 16.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5090 120.7320 16.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1950 120.0850 14.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8120 120.8480 13.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5680 120.5890 12.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0080 120.9180 11.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7430 120.7410 10.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0700 121.0420 8.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5140 121.8870 7.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6120 122.0030 6.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6010 121.2330 7.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8310 120.5890 8.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8340 119.6450 9.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 119.9190 8.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 120.0710 6.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3520 121.2340 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0710 120.2280 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9050 120.0770 9.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 120.6500 8.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8340 120.8130 7.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 120.4210 6.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7980 120.9110 5.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6480 122.4140 4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1910 120.3190 4.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4980 119.1480 4.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3610 120.0510 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0570 119.6620 6.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 119.4880 7.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6160 119.9140 11.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8670 120.0900 12.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8210 13.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 119.9370 15.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2740 119.8380 16.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (2033) 52_2H42_II2608021433218233104143a > (2033) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4(C)COC4)cc3)cc2NC1=O > (2033) -13.5 > (2033) 445.54 > (2033) 2.69 > (2033) 82.0 > (2033) 0.647 > (2033) 1 > (2033) 14 > (2033) A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233107458a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9920 122.1790 15.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0170 121.1230 15.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5490 120.3240 14.4580 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0810 120.9870 13.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7050 120.5720 12.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0410 120.8050 10.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6490 120.4680 9.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9390 120.7710 8.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2980 121.5590 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2760 121.7200 6.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2760 121.0380 7.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 120.3810 8.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6770 119.5410 8.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 120.0800 8.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 120.2660 7.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9130 121.2220 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9430 119.8960 9.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.4870 8.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6500 120.4330 7.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4770 121.8170 8.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5480 122.4150 7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3200 121.5450 6.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7300 120.2160 7.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1510 119.1700 6.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5600 121.8610 6.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0540 123.2750 6.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9030 124.2880 6.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8420 123.8780 7.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5970 119.6760 10.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9820 120.0140 12.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6690 119.8470 13.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0780 120.1250 14.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7410 120.1190 15.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 23 19 1 0 16 11 1 0 28 21 1 0 M CHG 1 14 1 M END > (2034) 52_2H42_II2608021433218233107458a > (2034) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cn3[nH]c4c(c3=O)CCCC4)cc2NC1=O > (2034) -13.5 > (2034) 449.54 > (2034) 1.15 > (2034) 110.5 > (2034) 0.555 > (2034) 1 > (2034) 15 > (2034) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:A823;A:I824 $$$$ 52_2H42_II2608021433218233107755a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4250 122.4310 15.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8460 121.0000 16.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2820 120.2290 14.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8210 120.9420 13.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4350 120.5650 12.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7740 120.8770 11.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.5860 10.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6260 120.9450 8.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0310 121.6590 7.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0480 121.7610 6.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0360 121.0940 7.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3140 120.5880 8.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3120 119.8170 9.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 120.0460 8.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 119.9580 7.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 121.0280 6.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6320 119.9730 9.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3240 119.5950 8.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4020 120.5340 8.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2990 121.2940 8.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4040 122.2250 7.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4160 121.6240 6.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9670 120.3090 7.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 37.8520 120.0620 6.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 37.2700 120.9220 5.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 37.7900 121.0090 3.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4890 121.9140 5.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9620 122.8590 5.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 32.2850 119.6640 11.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6890 119.9630 12.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3710 119.7020 13.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7930 119.9300 14.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.8140 15.8420 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 3 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 22 1 0 16 11 1 0 M CHG 1 14 1 M END > (2035) 52_2H42_II2608021433218233107755a > (2035) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC#CCN3CCN(C)C3=O)cc2NC1=O > (2035) -13.5 > (2035) 449.54 > (2035) 0.65 > (2035) 96.3 > (2035) 0.67 > (2035) 1 > (2035) 11 > (2035) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233114884b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8410 122.1960 16.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6610 120.6850 16.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 120.0320 14.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9270 120.8110 13.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6550 120.5340 12.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0810 120.8820 11.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.6890 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1390 121.0310 8.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 121.8720 7.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6910 121.9200 6.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6990 121.1240 7.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9060 120.5620 8.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9090 119.6610 9.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 119.7820 8.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6720 119.7940 6.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 120.9680 6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0960 120.1490 10.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8930 119.9700 9.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6650 119.4130 7.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8690 119.5690 7.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7630 120.1980 7.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1770 120.6320 7.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2860 121.7010 6.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7750 122.9640 6.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1530 123.5940 5.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 36.9280 122.7630 4.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 36.9070 121.6050 5.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1740 120.4260 9.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6640 119.8070 11.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9440 120.0010 12.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5320 119.7180 13.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 119.8520 15.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.7450 16.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (2036) 52_2H42_II2608021433218233114884b > (2036) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(Cn4ccnc4)o3)cc2NC1=O > (2036) -13.5 > (2036) 445.5 > (2036) 2.24 > (2036) 103.7 > (2036) 0.49 > (2036) 1 > (2036) 14 > (2036) A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233115020a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 36.9610 121.7080 7.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6790 122.2890 7.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5140 121.3310 7.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7480 121.3420 8.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7000 120.4310 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9190 120.4720 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5660 120.1580 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 120.1710 12.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5150 120.5030 12.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8610 120.8360 11.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5470 120.8120 9.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8190 121.1730 8.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 121.9730 7.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2600 122.0530 6.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 121.2940 7.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5420 120.7460 8.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 119.8580 9.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 120.0010 8.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 119.9970 7.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 121.1700 6.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7700 120.5780 13.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 119.9590 14.6520 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7690 120.6090 15.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7110 122.1300 15.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8970 119.8770 14.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5220 119.7200 15.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5410 119.8940 13.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 119.4710 7.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1730 119.4450 6.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1950 120.3790 6.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9050 120.2490 4.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3300 118.8840 4.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1800 121.2660 4.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 9 21 1 0 21 22 1 0 22 23 1 1 23 24 1 0 22 25 1 0 25 26 2 0 25 27 1 0 5 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 30 3 1 0 11 6 1 0 16 12 2 0 27 8 1 0 20 15 1 0 M CHG 1 18 1 M END > (2037) 52_2H42_II2608021433218233115020a > (2037) CCc1cc(-c2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)ccc1C(C)=O > (2037) -13.5 > (2037) 445.54 > (2037) 3.17 > (2037) 89.8 > (2037) 0.591 > (2037) 1 > (2037) 12 > (2037) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233118399a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.6850 122.1200 16.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1240 121.6340 16.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 120.1780 15.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3860 120.0050 14.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 120.2230 13.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1080 120.4270 12.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 120.6100 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6840 120.8160 9.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7550 120.4310 8.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 120.7590 7.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8820 121.3540 8.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4640 121.4490 10.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 122.1100 11.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2990 122.0790 10.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 122.5740 9.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5100 121.7000 8.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0150 120.5860 10.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6370 120.7540 9.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1890 119.4290 8.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5030 119.6070 8.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7470 119.3800 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8550 118.8990 10.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9300 119.5950 8.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8910 120.0310 6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6670 120.2540 6.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4920 120.0420 6.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3210 120.2520 6.2180 F 0 0 0 0 0 0 0 0 0 0 0 0 31.8700 120.3730 11.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 120.1950 13.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 119.9420 14.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7320 119.7950 15.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4770 119.4400 16.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2038) 52_2H42_II2608021433218233118399a > (2038) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3c(C)cccc3F)cc2NC1=O > (2038) -13.5 > (2038) 435.52 > (2038) 2.97 > (2038) 72.8 > (2038) 0.647 > (2038) 1 > (2038) 15 > (2038) A:HOH86;A:Y612;A:L725;A:D764;A:L765;A:A767;A:I768;A:Q775;A:A779;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233122466a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8730 122.4950 15.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 120.9940 15.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2130 120.1550 14.7210 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8230 120.7940 13.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5530 120.4250 12.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0050 120.7290 11.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.4360 9.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0040 120.7410 8.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3600 121.6590 7.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4140 121.7680 6.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 120.9530 7.2160 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8090 120.2030 8.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8570 119.2200 8.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.8680 8.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 120.2220 7.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 121.1320 6.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9790 119.8320 10.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 119.5110 8.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 119.0600 7.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 34.0830 119.9160 9.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 34.9300 119.9210 7.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7080 121.1360 7.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3240 122.4300 7.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2570 123.1660 6.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9320 124.5710 5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5740 122.3690 5.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8570 121.0920 5.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5170 119.5310 11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8060 119.8270 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3770 119.5610 13.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7010 119.7980 14.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2570 119.6470 15.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 22 2 0 16 11 1 0 M CHG 1 14 1 M END > (2039) 52_2H42_II2608021433218233122466a > (2039) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C(=O)OCc3cc(C)on3)cc2NC1=O > (2039) -13.5 > (2039) 438.46 > (2039) 1.39 > (2039) 125.1 > (2039) 0.577 > (2039) 1 > (2039) 12 > (2039) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233125588b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.0940 122.5500 15.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7520 121.2500 16.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2750 120.4030 14.9610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7390 120.9330 13.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 120.5450 12.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7480 120.7100 11.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3830 120.3970 10.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6470 120.6330 8.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0710 121.1680 7.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0600 121.3040 6.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9990 120.8620 7.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2900 120.3970 8.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2400 119.8610 9.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 119.7890 9.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6280 120.8990 8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 120.9070 6.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7110 119.9020 10.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4710 119.5070 8.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5880 120.4380 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8300 119.8250 8.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8240 120.5810 7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1540 120.0460 7.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6780 121.9770 7.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 34.5040 122.5840 7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2330 123.7320 7.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 33.4800 121.7720 8.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3690 119.7490 11.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7250 120.0700 12.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4100 119.9560 13.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8010 120.2130 15.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 120.2040 16.0930 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 2 0 16 11 1 0 M CHG 1 14 1 M END > (2040) 52_2H42_II2608021433218233125588b > (2040) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C)oc(=O)c3)cc2NC1=O > (2040) -13.5 > (2040) 421.48 > (2040) 1.59 > (2040) 103.0 > (2040) 0.666 > (2040) 1 > (2040) 16 > (2040) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233134243a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4040 122.0470 15.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4520 120.5250 15.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 119.9270 14.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6560 120.5910 13.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.4590 12.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.7430 11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5520 120.6680 10.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8560 121.0160 8.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 121.8230 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3460 121.9070 6.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 121.1640 7.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 120.6060 8.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5830 119.7350 9.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 119.9200 8.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 119.9240 7.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 121.0750 6.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9240 120.3290 10.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 120.2240 8.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9280 119.2970 7.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 119.8130 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3200 121.0270 7.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3020 121.9770 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8580 122.8130 7.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 35.5180 121.8070 5.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 36.0270 122.9480 5.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8870 123.9540 4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5000 122.5170 3.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6150 121.2720 8.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5260 120.0760 11.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7840 120.1370 12.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4110 119.9330 13.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 119.9620 14.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2960 119.9240 16.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (2041) 52_2H42_II2608021433218233134243a > (2041) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C(=O)OC(C)C)o3)cc2NC1=O > (2041) -13.5 > (2041) 451.5 > (2041) 2.56 > (2041) 112.2 > (2041) 0.577 > (2041) 1 > (2041) 14 > (2041) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233134260a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 29.4540 122.5220 15.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 121.1300 15.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4400 120.3140 14.7680 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9460 120.9150 13.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6110 120.5160 12.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.7040 11.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5920 120.3830 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 120.6270 8.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3130 121.0790 7.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2940 121.2830 6.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 120.9960 7.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5000 120.5040 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4440 120.0740 9.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 120.0860 8.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 121.2620 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 121.2130 6.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8730 10.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6480 119.4710 8.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7850 120.3780 8.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6080 121.6360 7.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7240 122.4890 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9720 122.0440 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1910 120.7810 8.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1900 119.8970 8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4500 118.7830 9.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5530 119.6870 11.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 120.0120 12.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.8760 13.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9670 120.1350 14.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6050 120.1300 15.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 17 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 2 0 29 3 1 0 27 5 1 0 12 8 2 0 24 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (2042) 52_2H42_II2608021433218233134260a > (2042) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc[nH]c3=O)cc2NC1=O > (2042) -13.5 > (2042) 406.47 > (2042) 1.02 > (2042) 105.6 > (2042) 0.601 > (2042) 1 > (2042) 13 > (2042) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II2608021433218233135979a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5310 121.9490 15.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5600 120.4320 15.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3320 119.9240 14.5450 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8040 120.6170 13.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5790 120.5020 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9550 120.7370 11.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6970 120.7010 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9820 120.9290 8.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3380 121.7340 7.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3660 121.7910 6.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 121.0250 7.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 120.4180 8.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 119.4840 8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 119.9120 8.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 120.0350 7.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0690 121.0610 6.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 120.4330 9.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9370 120.3920 8.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0970 119.2170 7.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8540 119.2120 6.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4770 120.3810 6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3690 121.5790 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0780 122.8760 6.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9400 123.1900 5.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4780 124.0710 7.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5860 122.7750 6.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5960 121.5530 8.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6990 120.2090 11.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9470 120.2410 12.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 120.0670 13.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8580 120.0450 14.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 120.0390 15.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 22 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (2043) 52_2H42_II2608021433218233135979a > (2043) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(C(C)(C)C)c3)cc2NC1=O > (2043) -13.5 > (2043) 431.56 > (2043) 3.7 > (2043) 72.8 > (2043) 0.664 > (2043) 1 > (2043) 15 > (2043) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II2608021433218233137273c RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.8960 122.4010 15.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2660 121.7410 15.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.2590 15.4310 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3000 120.1140 14.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8230 120.2110 13.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9250 120.4250 12.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 120.5090 10.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2680 120.6510 9.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1480 119.9370 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 120.0090 8.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 120.8740 8.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 121.2290 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 122.0700 10.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1340 122.6970 10.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2240 121.8680 9.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 121.2520 8.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7230 120.3650 10.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3770 120.5530 9.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 121.9710 8.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8860 121.9680 7.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1820 121.5980 7.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3350 121.9880 7.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4650 121.9650 7.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 35.1300 122.5870 5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0640 123.1450 5.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7930 122.6770 5.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 122.4140 6.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4640 122.6870 5.8550 F 0 0 0 0 0 0 0 0 0 0 0 0 31.6160 120.1320 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1700 120.0550 12.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0750 119.7890 13.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6780 119.7490 15.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.3940 16.0490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 20 1 0 16 11 1 0 M CHG 3 14 1 23 -1 25 -1 M END > (2044) 52_2H42_II2608021433218233137273c > (2044) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc([O-])c([O-])cc3F)cc2NC1=O > (2044) -13.5 > (2044) 451.48 > (2044) 0.81 > (2044) 118.9 > (2044) 0.595 > (2044) -1 > (2044) 14 > (2044) A:HOH86;A:Y612;A:N661;A:I665;A:D764;A:L765;A:Q775;A:A779;A:V782;A:F786;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II2608021433218233141647b RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.2020 122.3690 15.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 121.0550 16.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 120.2500 14.8020 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9010 120.9520 13.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5320 120.5410 12.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 120.8510 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5180 120.5250 10.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.8920 8.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 121.7780 7.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2190 121.9190 6.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 121.1060 7.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5770 120.4270 8.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6400 119.4670 9.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 119.7960 8.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0690 119.9990 7.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9400 121.1420 6.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7780 119.8850 10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.4940 8.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0340 119.6820 8.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6430 120.3450 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0180 120.2640 6.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5500 120.9450 5.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7230 121.6710 5.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2810 122.4490 4.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4030 121.7130 6.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 35.8010 121.1100 7.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.5790 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 119.9090 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4200 119.6490 13.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 119.9130 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4460 119.7960 15.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2045) 52_2H42_II2608021433218233141647b > (2045) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc(C)nc3)cc2NC1=O > (2045) -13.5 > (2045) 418.52 > (2045) 2.23 > (2045) 85.7 > (2045) 0.665 > (2045) 1 > (2045) 12 > (2045) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823314322a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3380 122.3130 15.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9580 120.9820 15.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4790 120.1820 14.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1630 120.9050 13.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.8750 120.4960 12.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.8450 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0580 120.5320 9.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4770 120.9660 8.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9440 121.9000 7.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1110 122.0220 6.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1360 121.1520 6.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3040 120.4680 8.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 119.4660 8.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4410 119.0240 7.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9220 120.1730 6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 120.9360 5.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2810 119.8270 10.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1060 119.4050 8.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3820 120.2250 8.5440 C 0 0 1 0 0 0 0 0 0 0 0 0 35.5440 119.3720 8.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7470 120.1430 7.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 36.5030 121.3660 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6010 122.1120 6.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3920 123.3520 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0880 123.7940 6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0010 123.0950 6.5940 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2300 121.9080 7.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0920 121.2610 7.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7870 119.4930 11.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0930 119.8300 12.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6430 119.5450 13.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9620 119.8130 14.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4990 119.6790 15.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (2046) 52_2H42_II260802143321823314322a > (2046) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3COc4cccnc4O3)cc2NC1=O > (2046) -13.5 > (2046) 448.5 > (2046) 1.51 > (2046) 104.1 > (2046) 0.627 > (2046) 1 > (2046) 12 > (2046) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823314981a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3750 121.8060 16.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9610 121.6160 14.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.1480 14.6420 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5450 119.8320 13.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.0270 12.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5140 120.0940 11.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1640 120.2450 9.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3460 120.2800 8.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5230 119.6720 7.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4700 119.8690 6.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 120.6220 7.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 120.9110 8.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2710 121.6840 9.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 121.1030 9.4230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3190 120.9630 8.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 121.0100 6.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5750 120.3290 9.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.4680 8.4800 C 0 0 1 0 0 0 0 0 0 0 0 0 32.5010 121.9010 8.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6380 122.7540 7.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9020 122.1290 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4860 123.2740 7.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8610 123.2480 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6100 122.0930 7.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9920 120.9480 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6220 120.9750 7.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7560 119.8870 8.5330 C 0 0 2 0 0 0 0 0 0 0 0 0 33.8700 118.6950 7.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3010 120.2410 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6410 120.0980 12.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3790 119.9800 13.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7700 119.8750 14.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4250 119.6400 15.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 6 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 26 21 1 0 M CHG 1 14 1 M END > (2047) 52_2H42_II260802143321823314981a > (2047) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3C(=O)c4ccccc4C3O)cc2NC1=O > (2047) -13.5 > (2047) 445.5 > (2047) 1.75 > (2047) 110.1 > (2047) 0.569 > (2047) 1 > (2047) 15 > (2047) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823318531a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3500 122.2700 15.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6190 120.7850 15.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2800 120.1140 14.7230 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8300 120.8210 13.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5910 120.6110 12.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0090 120.9430 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7130 120.7910 10.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0320 121.1330 8.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4500 121.9460 7.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5360 122.0190 6.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5130 121.3060 7.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7610 120.7120 8.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 119.8530 9.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6750 119.4440 8.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 120.5890 7.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3100 121.1480 6.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0570 120.3580 10.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9240 120.2610 8.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8600 119.2610 7.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8220 119.6030 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3930 120.7470 7.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4150 121.5550 6.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3340 123.0340 7.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4140 123.8470 6.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 37.7500 123.2430 6.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 37.8820 121.8180 6.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8170 120.9850 7.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8780 121.1650 8.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.0470 11.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9070 120.1650 12.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5080 119.9040 13.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8090 119.9970 14.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3920 119.8980 15.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 21 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 2 0 16 11 1 0 27 22 1 0 M CHG 2 14 1 25 1 M END > (2048) 52_2H42_II260802143321823318531a > (2048) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccn(C4CC[NH2+]CC4)n3)cc2NC1=O > (2048) -13.5 > (2048) 449.56 > (2048) 0.5 > (2048) 107.2 > (2048) 0.539 > (2048) 2 > (2048) 15 > (2048) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823322702a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.0020 122.0440 15.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.9070 15.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4840 120.1610 14.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9390 120.8210 13.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.5540 12.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9100 120.8510 11.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5050 120.6400 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7160 120.9480 8.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 121.8030 7.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0280 121.8110 6.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 121.0430 7.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4320 120.4830 8.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5010 119.5780 9.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 119.7820 8.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 119.8100 7.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 120.9560 6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 120.1760 9.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6250 120.0110 8.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5460 121.1610 8.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 122.4370 7.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8250 123.4870 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1270 125.0170 7.0340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.1890 123.2970 7.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7460 122.0510 7.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9470 120.9740 7.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6580 119.6840 8.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 36.7500 119.4090 7.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5230 119.9000 11.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8980 120.0810 12.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6040 119.8580 13.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0200 120.0160 14.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7010 119.9480 15.6720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 25 19 1 0 16 11 1 0 M CHG 2 14 1 27 1 M END > (2049) 52_2H42_II260802143321823322702a > (2049) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(Cl)ccc3C[NH3+])cc2NC1=O > (2049) -13.5 > (2049) 453.97 > (2049) 1.72 > (2049) 100.4 > (2049) 0.548 > (2049) 2 > (2049) 14 > (2049) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823323239a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.8740 121.7230 15.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9620 120.6910 15.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 120.0200 14.4240 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0200 120.8060 13.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6350 120.5040 12.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 120.8510 10.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5540 120.6340 9.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 120.9840 8.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1350 121.8220 7.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1410 121.9260 6.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 121.1540 7.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5150 120.5390 8.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5830 119.6230 8.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 119.9180 8.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 120.0050 7.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 121.1300 6.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8540 120.0800 9.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 119.8440 8.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8050 120.7450 8.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 33.4230 122.2340 8.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5230 123.0400 7.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6020 122.6900 5.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 121.3520 5.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4440 121.0060 4.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7560 119.6760 4.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4680 118.6940 5.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8520 119.0380 6.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5040 120.3700 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5150 119.7270 10.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 119.9420 12.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5990 119.6500 13.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0140 119.8040 14.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6800 119.6890 15.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 19 18 1 6 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (2050) 52_2H42_II260802143321823323239a > (2050) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC3CCOc4ccccc43)cc2NC1=O > (2050) -13.5 > (2050) 445.54 > (2050) 2.85 > (2050) 82.0 > (2050) 0.647 > (2050) 1 > (2050) 12 > (2050) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823329148a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4250 122.3740 15.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7580 120.9190 16.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2890 120.1650 14.8550 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7110 120.7440 13.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4990 12.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7180 120.7280 11.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 120.5390 10.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5960 120.7840 8.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0240 121.1440 7.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9950 121.3010 6.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 121.0900 7.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2170 120.7690 8.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 120.5240 9.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 120.2450 9.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5410 121.2140 8.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 121.1280 6.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7090 120.1290 10.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4820 119.9440 8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7450 120.8110 8.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0000 121.3280 7.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 122.5210 6.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5760 123.0620 5.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4280 122.4170 4.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7010 123.0830 3.2130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.0660 121.2330 5.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8640 120.6760 6.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5720 119.3960 6.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3900 119.9260 11.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 120.1070 12.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.9410 13.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 120.0780 14.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4840 120.0330 15.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2051) 52_2H42_II260802143321823329148a > (2051) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ccc(Cl)cc3C)cc2NC1=O > (2051) -13.5 > (2051) 451.98 > (2051) 3.48 > (2051) 72.8 > (2051) 0.623 > (2051) 1 > (2051) 15 > (2051) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823330472b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 37.3540 120.7810 6.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 36.8750 121.4360 7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4010 121.7350 7.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9320 122.9700 7.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5570 123.2350 7.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5740 122.3140 7.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3320 122.6220 7.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 33.0800 121.0640 8.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1290 119.9520 8.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3760 120.0830 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 120.0040 11.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5970 120.0600 12.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 120.1910 12.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4200 120.2770 11.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9770 120.2100 9.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0440 120.3410 8.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2120 119.9700 7.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1570 120.2910 6.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2860 120.7620 7.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8020 120.9390 8.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 121.5880 9.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5690 121.1090 9.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 120.9550 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 121.1420 7.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5870 120.3000 13.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3640 119.8620 14.7340 C 0 0 2 0 0 0 0 0 0 0 0 0 29.7870 120.4990 16.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4440 121.9750 15.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.0340 14.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6260 120.0880 15.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4160 120.0220 13.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4680 120.7840 8.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 13 25 1 0 25 26 1 0 26 27 1 1 27 28 1 0 26 29 1 0 29 30 2 0 29 31 1 0 8 32 2 0 32 3 1 0 15 10 1 0 20 16 2 0 31 12 1 0 24 19 1 0 M CHG 2 7 -1 22 1 M END > (2052) 52_2H42_II260802143321823330472b > (2052) CCc1ccc([O-])c(Cc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c1 > (2052) -13.5 > (2052) 432.52 > (2052) 1.96 > (2052) 95.8 > (2052) 0.644 > (2052) 0 > (2052) 13 > (2052) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823330860c RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6110 122.6660 15.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1270 121.3050 16.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5110 120.3860 14.9160 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0560 120.9870 13.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.7300 120.5960 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1470 120.9340 11.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7740 120.5990 10.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 120.9800 8.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5410 121.7550 7.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6070 121.8540 6.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5980 121.1180 7.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8110 120.5990 8.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8050 119.7600 9.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 119.8790 8.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 119.8210 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3800 120.9770 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.9210 10.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8000 119.5490 8.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2180 119.4990 9.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0250 120.1580 8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3870 119.9660 8.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0810 120.6530 7.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3820 121.5500 6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0220 122.4810 4.8890 S 0 0 0 0 0 0 0 0 0 0 0 0 35.5170 123.2180 4.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5340 122.7610 5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0160 121.7840 6.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3430 121.0710 7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.6200 11.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 119.9480 12.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5820 119.6630 13.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9850 119.9480 15.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5840 119.7710 16.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 23 1 0 M CHG 1 14 1 M END > (2053) 52_2H42_II260802143321823330860c > (2053) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(COc3ccc4sccc4c3)cc2NC1=O > (2053) -13.5 > (2053) 461.57 > (2053) 3.53 > (2053) 82.0 > (2053) 0.476 > (2053) 1 > (2053) 15 > (2053) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823331487a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.9380 122.2260 15.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8520 121.0770 16.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3430 120.2420 14.9690 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8900 120.8670 13.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5780 120.4870 12.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9780 120.7670 11.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6280 120.4610 10.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9510 120.8320 8.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 121.6250 7.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4190 121.7570 6.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3670 121.1220 7.5120 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6600 120.4490 8.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6560 119.5890 9.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 119.7870 8.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1840 120.0460 7.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 121.2230 6.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9100 119.8600 10.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.4230 9.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8830 120.2490 8.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2200 119.9170 8.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0800 120.8420 8.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3590 121.8280 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9600 122.7700 6.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1570 122.4880 6.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 35.3230 123.8120 6.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7180 121.8120 7.9220 S 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.5940 11.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8430 119.9080 12.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.6730 13.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 119.9170 15.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.7940 16.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 22 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 2 14 1 25 -1 M END > (2054) 52_2H42_II260802143321823331487a > (2054) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(C(=O)[O-])s3)cc2NC1=O > (2054) -13.5 > (2054) 438.51 > (2054) 0.75 > (2054) 112.9 > (2054) 0.611 > (2054) 0 > (2054) 15 > (2054) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823334537a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.8280 122.2240 16.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2760 121.8570 15.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4850 120.3670 15.4900 C 0 0 1 0 0 0 0 0 0 0 0 0 29.5340 120.0010 14.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9960 120.0930 13.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0380 120.0920 12.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4220 120.1490 10.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3630 120.1700 9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 119.3390 8.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 119.6930 8.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5370 120.6900 8.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 121.1020 9.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 122.2800 10.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5720 122.6920 10.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 121.7010 9.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2120 121.2220 8.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 120.1990 10.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3020 120.2770 9.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5360 121.7070 8.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7920 122.6390 8.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7650 121.9410 7.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9740 121.3830 8.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1950 121.7660 7.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3160 121.3400 8.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 35.0870 122.7400 6.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9020 123.4230 6.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9280 124.5250 5.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7250 122.9080 6.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7430 120.1950 11.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3470 120.1380 12.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3120 120.0850 13.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9660 120.0680 15.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8060 119.9000 16.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 3 14 1 24 -1 27 -1 M END > (2055) 52_2H42_II260802143321823334537a > (2055) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC(=O)c3cc([O-])cc([O-])c3)cc2NC1=O > (2055) -13.5 > (2055) 447.47 > (2055) 0.31 > (2055) 135.9 > (2055) 0.54 > (2055) -1 > (2055) 15 > (2055) A:HOH86;A:Y612;A:N661;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823334981a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.1480 122.2670 15.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9320 121.0140 16.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 120.1950 14.8040 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7390 120.7410 13.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3900 120.5010 12.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6730 120.7700 11.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 120.5780 10.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4470 120.8440 8.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 121.3020 7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7570 121.3830 6.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 121.0410 7.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 120.6800 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 120.2480 9.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 119.8690 9.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3510 120.8710 8.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 120.9730 6.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5960 120.1340 9.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.9130 8.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1320 121.1330 8.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 120.7340 7.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2470 119.8220 6.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3140 119.4400 5.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2430 118.4970 4.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6720 119.9680 5.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 37.6540 119.6320 5.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 36.7200 120.8360 7.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 38.0090 121.3590 7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5920 121.2030 7.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3100 119.8810 11.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7080 120.0640 12.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4490 119.8460 13.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9010 119.9970 14.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.8880 15.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 2 0 16 11 1 0 M CHG 1 14 1 M END > (2056) 52_2H42_II260802143321823334981a > (2056) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(C)c(=O)n(C)c3)cc2NC1=O > (2056) -13.5 > (2056) 448.55 > (2056) 1.53 > (2056) 94.8 > (2056) 0.619 > (2056) 1 > (2056) 14 > (2056) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823335124a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.7090 121.9640 16.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0100 121.2050 16.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4270 120.3540 15.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8800 120.9890 13.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4370 120.5730 12.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7090 120.8170 11.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2220 120.4640 10.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3840 120.7710 9.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 121.1690 7.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7040 121.3910 7.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 121.0930 7.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 120.7910 9.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 120.4970 10.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 120.9740 9.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3260 120.5690 8.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 121.2090 7.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5080 119.8850 10.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1820 119.4360 8.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4850 120.0940 8.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4780 121.3210 7.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6910 121.9310 7.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6990 123.2490 6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3490 123.1140 5.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2870 123.8310 6.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8720 121.2890 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7910 120.0810 8.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6320 119.4540 8.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 32.2290 119.6530 11.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6990 119.9960 12.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 119.8090 13.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9490 120.1020 15.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6750 120.0620 16.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 21 25 2 0 25 26 1 0 26 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (2057) 52_2H42_II260802143321823335124a > (2057) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(C(C)C)ccn3)cc2NC1=O > (2057) -13.5 > (2057) 432.55 > (2057) 2.85 > (2057) 85.7 > (2057) 0.649 > (2057) 1 > (2057) 15 > (2057) A:HOH86;A:Y612;A:N661;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823335398a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.4140 122.1930 15.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6310 120.6970 15.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.0350 14.3720 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7580 120.6610 13.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5010 120.4180 12.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 120.6390 10.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5930 120.4670 9.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9520 120.8520 8.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2100 121.8810 7.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2010 122.0360 6.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 121.1730 7.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7390 120.3220 8.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 119.2440 8.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 119.6550 8.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 120.2000 7.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8690 121.3720 6.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9530 120.0620 9.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.7410 8.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0140 120.5230 8.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2620 119.9270 8.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4130 118.5100 8.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4090 120.6780 8.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4210 121.9290 7.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 35.2220 122.4670 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3200 123.8560 6.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9540 121.8300 7.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8670 122.3720 7.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.8780 10.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8460 120.0560 12.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4930 119.9130 13.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 120.0190 14.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4030 120.0040 15.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 2 14 1 27 -1 M END > (2058) 52_2H42_II260802143321823335398a > (2058) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3c(C)cnc(C)c3[O-])cc2NC1=O > (2058) -13.5 > (2058) 433.51 > (2058) 1.41 > (2058) 108.7 > (2058) 0.647 > (2058) 0 > (2058) 14 > (2058) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823340182a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4930 122.0890 16.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 120.5650 16.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1850 119.9310 14.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6150 120.5130 13.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 120.4360 12.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7770 120.7140 11.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5040 120.6920 10.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7780 121.0090 8.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 121.8730 7.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2190 121.9230 6.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 121.0970 7.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5260 120.5410 8.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5620 119.6280 9.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 119.7930 8.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2170 119.7840 7.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 120.9510 6.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8940 120.4040 10.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7310 120.3680 8.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5860 119.3600 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4240 119.3040 6.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4360 120.2660 6.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3360 120.2630 5.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2810 119.2110 4.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3070 121.1980 5.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 36.3780 122.1930 6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5430 122.2890 7.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5640 121.3090 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7090 121.3530 8.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 120.1470 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7630 120.1620 12.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4060 119.9430 13.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7180 119.9220 14.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3130 119.8150 16.0550 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (2059) 52_2H42_II260802143321823340182a > (2059) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc4c(C)nccc4c3)cc2NC1=O > (2059) -13.5 > (2059) 440.53 > (2059) 3.26 > (2059) 85.7 > (2059) 0.512 > (2059) 1 > (2059) 12 > (2059) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823340313a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 30.0990 122.2450 16.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.7590 16.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3500 120.0490 14.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8830 120.7160 13.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6600 120.5340 12.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0880 120.8920 11.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8220 120.7700 10.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1660 121.1020 8.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5660 121.9660 7.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6930 121.9700 6.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7330 121.1340 7.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 120.5980 8.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9620 119.6930 9.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1290 119.0350 8.0940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 120.0240 7.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 120.7650 6.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1570 120.3120 10.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9860 120.2100 9.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1700 119.2470 8.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1150 119.7760 7.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4520 121.0240 7.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4340 122.0100 6.9360 C 0 0 1 0 0 0 0 0 0 0 0 0 35.5520 121.9950 5.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9180 123.1730 6.1200 C 0 0 1 0 0 0 0 0 0 0 0 0 33.4650 123.4490 5.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7980 121.2780 8.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7210 119.9570 11.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.0690 12.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5640 119.7560 13.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8650 119.8230 15.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.6270 16.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 21 1 6 22 23 1 0 23 24 1 0 24 25 1 6 21 26 1 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 18 1 0 16 11 1 0 24 22 1 0 M CHG 1 14 1 M END > (2060) 52_2H42_II260802143321823340313a > (2060) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4CC4C)o3)cc2NC1=O > (2060) -13.5 > (2060) 419.51 > (2060) 3.12 > (2060) 85.9 > (2060) 0.68 > (2060) 1 > (2060) 14 > (2060) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823341679b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7330 122.2680 15.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9340 121.3920 16.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3580 120.4760 15.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8920 121.0520 13.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5880 120.6740 12.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 120.9870 11.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6570 120.6640 10.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0340 121.0260 9.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 121.7180 7.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6800 121.8440 6.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6030 121.2060 7.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7440 120.7000 8.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6690 119.9290 9.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3560 120.1590 8.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 120.0800 7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3960 121.1540 6.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.0430 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4910 119.7390 9.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 33.9160 119.5570 9.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5460 120.6800 8.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9570 121.6900 7.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 35.0040 122.3950 7.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0310 123.5670 6.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2780 124.0560 5.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4670 123.3950 6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.4560 122.2220 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2010 121.7710 7.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9150 120.6630 8.2110 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5070 119.7410 11.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8410 120.0630 12.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4580 119.8060 13.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8450 120.0870 15.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.9440 16.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 27 22 1 0 M CHG 1 14 1 M END > (2061) 52_2H42_II260802143321823341679b > (2061) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(OCc3nc4ccccc4o3)cc2NC1=O > (2061) -13.5 > (2061) 446.49 > (2061) 2.46 > (2061) 108.0 > (2061) 0.488 > (2061) 1 > (2061) 17 > (2061) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:D764;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823345063a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.2300 122.0360 15.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4550 120.5340 15.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1650 119.9310 14.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7430 120.6410 13.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5610 120.4690 12.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0190 120.7700 11.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8060 120.6770 10.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1670 120.9760 8.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5650 121.8790 7.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6560 121.9740 6.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6920 121.1330 7.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9750 120.4470 8.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0430 119.4300 8.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 119.8230 8.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 120.0530 7.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4040 121.1640 6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1690 120.2800 10.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 120.1740 8.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6860 119.4710 7.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5140 119.4340 6.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7610 120.0760 6.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6600 120.0290 5.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4360 121.1890 4.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9950 121.4850 4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0980 118.6560 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0880 119.5380 5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1470 120.7570 7.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3210 120.7990 8.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6920 119.9890 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8950 120.0820 12.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4480 119.8320 13.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 31.6850 119.8630 14.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2080 119.7550 16.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (2062) 52_2H42_II260802143321823345063a > (2062) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4(CC)CC4)cc3)cc2NC1=O > (2062) -13.5 > (2062) 443.57 > (2062) 3.85 > (2062) 72.8 > (2062) 0.629 > (2062) 1 > (2062) 14 > (2062) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823345402b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.9530 122.4770 15.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 121.8790 15.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4100 120.3840 15.5320 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4740 120.1450 14.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 29.9930 120.2390 13.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0850 120.3720 12.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5180 120.4270 10.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 120.5570 9.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4530 120.1460 8.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3320 120.5190 7.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 121.1780 8.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 121.2860 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 122.0480 11.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6650 122.9800 10.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6900 122.3110 9.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3950 121.8210 8.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8960 120.3550 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5440 120.3740 9.1400 C 0 0 1 0 0 0 0 0 0 0 0 0 31.5590 121.8070 8.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3640 121.9640 7.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1530 121.0040 6.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8700 121.3260 5.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5710 121.1860 4.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6520 121.7180 3.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5740 122.1930 4.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0840 121.9710 5.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 33.3120 119.6700 7.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9210 119.7220 8.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7970 120.2070 11.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3500 120.1540 12.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2600 119.9650 13.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8610 119.9400 15.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6460 119.6400 16.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 18 17 1 1 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 21 27 1 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (2063) 52_2H42_II260802143321823345402b > (2063) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(C3CC=C(c4ccc[nH]4)CC3)cc2NC1=O > (2063) -13.5 > (2063) 444.56 > (2063) 3.42 > (2063) 88.5 > (2063) 0.576 > (2063) 1 > (2063) 12 > (2063) A:HOH86;A:S663;A:I665;A:L725;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823356578b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6080 122.1770 15.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6810 120.6570 15.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3010 119.9970 14.7220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7360 120.6040 13.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4970 120.4980 12.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8640 120.8020 11.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5700 120.7520 10.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 121.0820 8.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1680 121.9900 7.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2260 122.0450 6.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3010 121.1800 7.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5930 120.5880 8.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 119.6280 9.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 119.7890 8.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 119.8380 7.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0600 121.0370 6.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9460 120.4100 10.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7630 120.3550 8.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5940 119.3370 7.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3860 119.2870 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3780 120.2480 6.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2690 120.1670 5.0970 C 0 0 1 0 0 0 0 0 0 0 0 0 35.1350 118.9480 4.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9430 120.0040 3.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9690 120.0670 1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7840 121.0010 3.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 34.5230 121.2700 7.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7300 121.3340 8.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5670 120.1240 11.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.1670 12.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5020 119.9180 13.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8350 119.9230 14.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7900 15.8980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 22 21 1 1 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (2064) 52_2H42_II260802143321823356578b > (2064) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4CC(=O)N4)cc3)cc2NC1=O > (2064) -13.5 > (2064) 444.52 > (2064) 1.96 > (2064) 101.9 > (2064) 0.536 > (2064) 1 > (2064) 13 > (2064) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823359482a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 28.6840 121.8830 15.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8350 120.9330 15.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.1560 14.4520 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8690 120.8580 13.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5130 120.4760 12.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8830 120.7790 10.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5020 120.4820 9.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8080 120.8580 8.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2690 121.5170 7.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3060 121.6460 6.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2570 121.0310 6.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4900 120.5420 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4530 119.8130 8.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 120.0500 8.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 119.9400 6.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 120.9860 6.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7740 119.8680 9.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5030 119.4940 8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7790 120.2660 8.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0360 119.7210 8.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1980 120.4570 8.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1200 121.7500 7.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5960 122.6010 7.4100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 34.8740 122.3290 7.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7540 123.7220 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7120 121.5780 7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4010 119.5800 10.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7730 119.8810 12.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4260 119.6340 13.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8170 119.8670 14.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7630 15.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (2065) 52_2H42_II260802143321823359482a > (2065) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3ccc(Cl)c(C)c3)cc2NC1=O > (2065) -13.5 > (2065) 437.95 > (2065) 3.29 > (2065) 72.8 > (2065) 0.657 > (2065) 1 > (2065) 13 > (2065) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823360807a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.3400 122.1870 15.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7880 120.7560 15.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3970 120.0630 14.5810 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8720 120.6830 13.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6050 120.4510 12.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.6990 11.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6630 120.5400 9.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 120.8090 8.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 121.5450 7.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3840 121.6810 6.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 121.0460 7.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 120.4360 8.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 119.6390 9.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 120.1790 8.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0200 120.2890 7.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 121.2100 6.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0160 120.1320 9.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8270 119.9710 8.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9200 121.0350 8.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7620 120.8440 7.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 35.4460 119.6670 7.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 36.0490 119.8510 5.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7840 121.1100 5.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1610 121.7760 4.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 123.0650 3.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8250 123.6830 4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4380 123.0340 6.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9370 121.7430 6.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6470 119.8940 11.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9410 120.0520 12.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5920 119.8520 13.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9280 119.9480 14.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5380 119.8640 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 20 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (2066) 52_2H42_II260802143321823360807a > (2066) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCn3ncc4ccccc43)cc2NC1=O > (2066) -13.5 > (2066) 443.53 > (2066) 2.33 > (2066) 90.6 > (2066) 0.495 > (2066) 1 > (2066) 11 > (2066) A:HOH86;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823362047a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.1020 122.2770 15.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5710 120.8670 15.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 120.1440 14.7400 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7660 120.7900 13.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4930 120.4700 12.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8870 120.6730 11.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.4090 9.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8270 120.7030 8.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3070 120.8340 7.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3400 121.1610 6.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 121.0150 7.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4870 121.0220 8.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3890 121.2110 9.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1090 120.7110 9.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7980 121.0440 7.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 120.7900 6.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9120 119.9590 10.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.5390 8.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9650 120.3990 8.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7180 121.7390 8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7410 122.5720 7.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2500 124.1800 7.0840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 36.0780 122.1410 7.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0490 122.8150 6.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 36.2790 120.8160 7.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2870 119.8920 8.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6010 118.6670 8.5640 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5040 119.7740 11.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8070 120.0260 12.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4420 119.8760 13.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7640 120.0600 14.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3580 120.0570 15.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 19 1 0 16 11 1 0 M CHG 3 14 1 24 -1 27 -1 M END > (2067) 52_2H42_II260802143321823362047a > (2067) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3cc(Cl)c([O-])cc3[O-])cc2NC1=O > (2067) -13.5 > (2067) 453.91 > (2067) 1.13 > (2067) 118.9 > (2067) 0.613 > (2067) -1 > (2067) 15 > (2067) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823367076a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.6660 122.3380 15.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6470 120.8310 16.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2510 120.0340 14.8820 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7160 120.5470 13.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.3610 12.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8900 120.6150 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6030 120.4770 10.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.7880 8.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 121.6350 7.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4860 121.6570 6.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4430 120.9550 7.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 120.4030 8.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 119.5930 9.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 119.8750 8.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 119.8650 7.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2100 120.9370 6.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9700 120.1080 10.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8050 119.9660 9.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 34.2730 120.2630 9.2280 C 0 0 1 0 0 0 0 0 0 0 0 0 35.0460 118.9560 9.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6910 121.2830 8.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8670 121.4160 7.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6730 122.5260 6.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 36.4530 123.1490 5.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 35.7600 124.1690 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1320 124.4090 6.0830 S 0 0 0 0 0 0 0 0 0 0 0 0 34.4390 123.0050 7.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7910 122.3100 7.9060 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.8820 11.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8440 120.0020 12.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4650 119.8110 13.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.9130 15.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.8260 16.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 6 19 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 27 23 1 0 M CHG 2 14 1 18 1 M END > (2068) 52_2H42_II260802143321823367076a > (2068) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c([NH2+]C(C)c3cn4ncsc4n3)cc2NC1=O > (2068) -13.5 > (2068) 466.57 > (2068) 0.8 > (2068) 119.6 > (2068) 0.376 > (2068) 2 > (2068) 16 > (2068) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823368579a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.1000 121.9670 15.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 120.5600 15.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 119.9490 14.4650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8480 120.6560 13.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6470 120.5170 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 120.8660 10.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8420 120.8040 9.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 121.1250 8.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 122.1160 7.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 122.2340 6.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 121.3300 6.9860 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 120.5720 8.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1120 119.4760 8.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 119.8090 8.1930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 120.1590 6.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3560 121.3600 6.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.3840 9.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0680 120.3410 8.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7970 119.4720 7.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4510 119.6170 6.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4230 120.6110 6.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.9650 120.8830 4.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1210 120.1020 4.5100 O 0 0 0 0 0 0 0 0 0 0 0 0 37.1460 121.0370 4.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4050 122.3100 3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3160 122.2880 4.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 34.7860 121.3980 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1210 121.2580 8.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7500 120.0430 11.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9770 120.1060 12.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5560 119.8000 13.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8270 119.8070 14.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.6300 15.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 26 22 1 0 M CHG 1 14 1 M END > (2069) 52_2H42_II260802143321823368579a > (2069) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(C4OCCO4)cc3)cc2NC1=O > (2069) -13.5 > (2069) 447.52 > (2069) 2.45 > (2069) 91.2 > (2069) 0.641 > (2069) 1 > (2069) 12 > (2069) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823370768a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.6790 122.1890 15.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0430 121.6360 15.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 120.1700 15.4730 C 0 0 1 0 0 0 0 0 0 0 0 0 29.4720 119.9340 14.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1360 120.1160 13.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3510 120.2520 11.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9400 120.4000 10.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0270 120.5690 9.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1970 120.1650 8.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 120.5120 7.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3310 121.1180 8.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 121.2370 9.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0460 121.9370 10.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0390 122.8580 10.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2200 122.1670 8.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 121.7050 7.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3500 120.4000 10.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0660 120.5330 9.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9160 119.5470 8.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4680 119.9740 7.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 34.4730 119.2330 6.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8590 119.8380 7.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9470 121.2020 7.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1810 122.0160 6.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 123.2580 6.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7190 123.6860 7.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4970 122.8740 8.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1000 121.5990 8.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1270 120.2580 11.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5220 120.1190 13.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3070 119.9390 14.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7490 119.8290 15.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4380 119.5380 16.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 28 23 1 0 M CHG 1 14 1 M END > (2070) 52_2H42_II260802143321823370768a > (2070) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cn(CC)c4ccccc34)cc2NC1=O > (2070) -13.5 > (2070) 442.54 > (2070) 3.38 > (2070) 77.7 > (2070) 0.509 > (2070) 1 > (2070) 14 > (2070) A:HOH86;A:Y612;A:I665;A:L725;A:L765;A:Q775;A:A779;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823372596a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 30.0880 122.3740 15.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6170 120.9250 15.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 120.1610 14.6740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8570 120.8610 13.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6040 120.4980 12.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0720 120.8000 11.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8030 120.5160 9.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2230 120.8510 8.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6940 121.7040 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7920 121.8640 6.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7530 121.1280 7.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9790 120.4390 8.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9550 119.5380 8.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 120.0670 8.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 120.2760 7.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4650 121.2740 6.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0860 119.9250 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9330 119.6190 8.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3760 120.1020 9.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8150 120.9440 7.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1990 120.7650 6.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 34.6460 121.5790 5.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6620 122.5030 5.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0960 123.3970 4.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2030 122.5880 7.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8010 121.8230 8.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6120 119.6400 11.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8710 119.9220 12.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4210 119.6770 13.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7040 119.8910 14.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.7840 15.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 17 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 31 2 0 30 3 1 0 28 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2071) 52_2H42_II260802143321823372596a > (2071) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3ncc(C)cn3)cc2NC1=O > (2071) -13.5 > (2071) 419.51 > (2071) 1.62 > (2071) 98.5 > (2071) 0.655 > (2071) 1 > (2071) 13 > (2071) A:Y612;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823376332a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.8060 122.4980 15.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8600 120.9950 15.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 120.2080 14.7270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8030 120.9090 13.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 120.5210 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7210 120.8220 11.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.5180 9.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5620 120.8270 8.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 121.4990 7.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0120 121.5940 6.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9740 120.9940 7.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2310 120.5280 8.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1860 119.8650 9.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8240 120.1690 8.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7400 120.0100 7.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 120.9790 6.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5650 119.9150 9.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0940 119.5980 8.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 33.3170 120.1320 8.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4810 119.3680 8.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6930 119.9810 8.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7540 121.3580 7.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3480 122.0480 7.3190 S 0 0 0 0 0 0 0 0 0 0 0 0 37.8850 120.7950 6.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5800 122.1330 7.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5790 123.6110 7.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3670 121.5060 8.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.5970 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6570 119.9120 12.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3500 119.6590 13.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7880 119.9040 14.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4500 119.7960 15.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 19 1 0 16 11 1 0 M CHG 1 14 1 M END > (2072) 52_2H42_II260802143321823376332a > (2072) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Oc3ccc(SC)c(C)c3)cc2NC1=O > (2072) -13.5 > (2072) 451.57 > (2072) 3.56 > (2072) 82.0 > (2072) 0.58 > (2072) 1 > (2072) 12 > (2072) A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:M816;A:Q817;A:G819;A:F820;A:I824 $$$$ 52_2H42_II260802143321823377142a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.4310 122.4730 15.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9810 121.1060 15.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4990 120.2960 14.6370 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9990 120.9380 13.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6400 120.5690 12.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9760 120.8130 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5740 120.5090 9.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7840 120.8290 8.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2190 121.2370 7.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2010 121.4290 6.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1250 121.1420 7.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 120.8490 8.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3160 120.5430 9.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 119.7990 8.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7390 120.5900 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 120.9580 6.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8830 119.9760 9.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6760 119.5470 8.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5500 120.5360 7.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2370 121.5440 8.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7280 122.1960 7.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4830 123.3700 7.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8730 123.7800 5.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5170 123.0410 4.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7460 121.8660 4.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3670 121.1020 3.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3800 121.5060 6.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6140 120.4410 6.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5360 119.7430 11.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9220 120.0400 12.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6140 119.8510 13.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 32.0270 120.0970 14.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6960 120.0590 15.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 19 1 0 16 11 1 0 27 21 1 0 M CHG 1 14 1 M END > (2073) 52_2H42_II260802143321823377142a > (2073) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(Cc3nc4cccc(C)c4o3)cc2NC1=O > (2073) -13.5 > (2073) 444.52 > (2073) 2.78 > (2073) 98.8 > (2073) 0.504 > (2073) 1 > (2073) 13 > (2073) A:HOH86;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823379227a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.5290 122.4040 15.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6810 120.9130 16.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2710 120.1370 14.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7860 120.7310 13.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5360 120.4470 12.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9470 120.7170 11.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6690 120.5330 10.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0120 120.8630 8.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4800 121.5900 7.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5390 121.7230 6.8380 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 121.0780 7.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7080 120.5250 8.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6430 119.8080 9.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.4220 8.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 120.5470 7.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2600 120.9640 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0010 120.0680 10.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8720 119.8890 8.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3330 119.6680 9.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3780 120.1490 8.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1970 121.0960 7.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0380 121.0910 6.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8650 122.0270 5.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8450 122.9730 5.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9860 122.9880 6.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8700 123.9890 6.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 34.1530 122.0250 7.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5710 119.7800 11.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8470 119.9830 12.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4670 119.7810 13.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7940 119.9560 15.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.8930 16.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (2074) 52_2H42_II260802143321823379227a > (2074) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CC=Nc3cccc(C)c3)cc2NC1=O > (2074) -13.5 > (2074) 430.53 > (2074) 2.99 > (2074) 85.1 > (2074) 0.61 > (2074) 1 > (2074) 16 > (2074) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823382342a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.9870 124.2790 6.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8750 123.1980 6.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7490 121.9120 7.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 35.8900 121.1780 7.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 35.7680 119.9200 8.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5030 119.3960 8.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3640 120.1420 8.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0870 119.6690 8.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 31.5210 119.9400 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2380 119.6740 10.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6690 119.9820 12.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4030 120.5680 12.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7010 120.8610 11.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2560 120.5550 9.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4940 120.8480 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8860 121.5390 7.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9030 121.5980 6.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8980 120.9390 7.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 120.4500 8.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2110 119.6520 9.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8250 119.8870 8.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7370 119.8020 7.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6090 120.8660 6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8240 120.9560 13.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3150 120.2480 14.6020 C 0 0 2 0 0 0 0 0 0 0 0 0 29.8410 121.0210 15.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0370 122.2700 15.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8390 120.0090 14.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5330 119.9480 15.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 32.3870 119.7610 13.3860 N 0 0 0 0 0 0 0 0 0 0 0 0 33.4820 121.3910 7.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 3 1 0 14 9 1 0 19 15 2 0 30 11 1 0 23 18 1 0 M CHG 1 21 1 M END > (2075) 52_2H42_II260802143321823382342a > (2075) C#Cc1cccc(Oc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c1 > (2075) -13.5 > (2075) 415.47 > (2075) 2.51 > (2075) 82.0 > (2075) 0.642 > (2075) 1 > (2075) 13 > (2075) A:HOH86;A:N661;A:N662;A:L725;A:L765;A:I768;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823382696a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 29.7170 122.0880 15.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6420 120.5660 15.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 119.9670 14.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8000 120.6060 13.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5820 120.4820 12.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 120.7640 11.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7110 120.7160 9.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0460 121.0440 8.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4020 121.9720 7.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4640 122.0710 6.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5240 121.2050 7.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8410 120.5150 8.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 119.4800 8.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 119.8100 8.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 120.0380 6.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 121.2010 6.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0820 120.3710 9.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8880 120.2970 8.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0150 119.3780 7.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8800 119.9590 6.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3850 119.5690 5.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2420 120.4440 4.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5940 121.6800 5.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1040 122.1010 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5290 123.4130 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2510 121.1970 7.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6390 121.4030 8.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6910 120.1120 11.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9400 120.1640 12.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5630 119.9400 13.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 119.9360 14.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4390 119.8350 15.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 27 18 1 0 16 11 1 0 26 20 1 0 M CHG 1 14 1 M END > (2076) 52_2H42_II260802143321823382696a > (2076) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cc4cccc(C)c4o3)cc2NC1=O > (2076) -13.5 > (2076) 429.5 > (2076) 3.46 > (2076) 85.9 > (2076) 0.522 > (2076) 1 > (2076) 12 > (2076) A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820 $$$$ 52_2H42_II260802143321823385204a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.3880 122.4130 15.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 120.9490 15.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2620 120.2030 14.7740 C 0 0 1 0 0 0 0 0 0 0 0 0 29.8640 120.9070 13.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 120.5980 12.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0440 120.9490 11.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 120.7210 10.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1290 121.1000 8.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5670 121.9850 7.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6820 122.0860 6.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7010 121.2550 7.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9200 120.6110 8.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9490 119.6480 8.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 119.1860 7.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 120.3190 7.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5750 121.0350 6.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0390 120.1400 10.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8480 119.8510 8.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3370 120.1710 9.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8320 121.0360 7.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6440 120.4980 6.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 36.0580 121.2980 5.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 37.0190 120.6110 4.5870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 35.6820 122.6390 5.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8740 123.1820 6.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4530 122.3790 7.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6500 122.9050 8.7610 F 0 0 0 0 0 0 0 0 0 0 0 0 32.5850 119.7920 11.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8680 120.0230 12.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4440 119.7160 13.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 31.7600 119.8820 14.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3140 119.7040 16.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2077) 52_2H42_II260802143321823385204a > (2077) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CCc3cc(Cl)ccc3F)cc2NC1=O > (2077) -13.5 > (2077) 455.94 > (2077) 3.31 > (2077) 72.8 > (2077) 0.62 > (2077) 1 > (2077) 12 > (2077) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:V782;A:F786;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823386146a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 29.4060 122.4380 15.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6770 120.9760 16.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3280 120.2060 14.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 29.9430 120.8730 13.6590 O 0 0 0 0 0 0 0 0 0 0 0 0 30.6740 120.4870 12.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 120.7270 11.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8210 120.4300 10.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.7460 8.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7000 121.3630 7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7710 121.5020 6.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6850 120.9320 7.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8700 120.4490 8.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 119.7710 9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 120.0980 8.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4340 119.9860 7.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4250 120.9600 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1140 119.8680 10.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9650 119.4850 9.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3000 120.1140 9.0950 N 0 0 0 0 0 0 0 0 0 0 0 0 35.3660 119.2150 9.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7190 120.8790 7.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2040 122.1810 7.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5350 122.9790 6.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3860 122.4720 5.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 35.6530 123.1870 4.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 35.9280 121.2030 5.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.6840 120.6820 4.9460 F 0 0 0 0 0 0 0 0 0 0 0 0 35.6180 120.4130 7.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6700 119.6450 11.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9560 119.9550 12.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5440 119.7880 13.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8490 120.0400 15.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4220 120.0410 16.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 21 1 0 16 11 1 0 M CHG 1 14 1 M END > (2078) 52_2H42_II260802143321823386146a > (2078) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(CN(C)c3ccc(F)c(F)c3)cc2NC1=O > (2078) -13.5 > (2078) 454.5 > (2078) 2.65 > (2078) 76.0 > (2078) 0.622 > (2078) 1 > (2078) 15 > (2078) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823387736a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.9970 122.0110 16.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3460 121.6480 15.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4540 120.1760 15.2240 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6590 120.0170 14.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3360 120.1180 12.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5680 120.2690 11.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1690 120.3540 10.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2560 120.4720 9.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4750 120.1550 7.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4000 120.3940 7.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5110 120.8820 8.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 120.9060 9.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 121.3740 10.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 122.3410 9.9020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3250 121.7850 8.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 121.4590 7.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5840 120.2840 10.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3150 120.3680 9.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0310 119.2980 8.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6780 119.4420 7.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5910 120.6450 6.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2080 120.8740 5.3650 O 0 0 0 0 0 0 0 0 0 0 0 0 34.8140 119.7430 4.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8750 121.6890 7.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6660 123.0440 6.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 33.9380 123.8930 6.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4720 123.8110 7.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2790 121.5540 8.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 32.3300 120.0960 11.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7150 120.0200 12.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4870 119.7980 13.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 31.9260 119.7360 15.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6010 119.4190 16.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 6 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 24 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 M CHG 1 14 1 M END > (2079) 52_2H42_II260802143321823387736a > (2079) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3ccc(OC)c(C(C)C)n3)cc2NC1=O > (2079) -13.5 > (2079) 448.55 > (2079) 2.93 > (2079) 94.9 > (2079) 0.626 > (2079) 1 > (2079) 15 > (2079) A:HOH86;A:Y612;A:N662;A:I665;A:L725;A:L765;A:A767;A:Q775;A:A779;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823388139a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 29.2470 122.3710 15.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 121.0040 16.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3060 120.2050 15.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7650 120.8000 13.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4320 120.4810 12.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.7400 11.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3790 120.4960 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6180 120.7280 9.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0990 121.1200 7.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1150 121.2900 6.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0110 121.0270 7.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 120.6120 8.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 120.2020 9.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 119.9020 9.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5960 120.9910 8.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 121.1050 7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6870 119.9760 10.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3630 119.7880 9.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 33.7770 120.0120 9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0940 121.0550 8.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2010 122.1210 8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4120 123.0450 7.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4960 122.8650 6.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7700 123.8470 5.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3540 121.8260 6.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 35.1870 120.9700 7.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 36.2910 119.9700 7.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3740 119.7410 11.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7370 119.9870 12.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4270 119.7880 13.9420 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8280 119.9810 15.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4790 119.8910 16.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 17 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 32 2 0 31 3 1 0 29 5 1 0 12 8 2 0 26 20 1 0 16 11 1 0 M CHG 1 14 1 M END > (2080) 52_2H42_II260802143321823388139a > (2080) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(OCc3ccc(C)nc3C)cc2NC1=O > (2080) -13.5 > (2080) 434.52 > (2080) 2.33 > (2080) 94.9 > (2080) 0.643 > (2080) 1 > (2080) 15 > (2080) A:HOH86;A:Y612;A:N661;A:N662;A:I665;A:L725;A:L765;A:A767;A:I768;A:Q775;A:V782;A:F786;A:M816;A:Q817;A:F820 $$$$ 52_2H42_II260802143321823389864b RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5510 122.0670 15.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7610 120.5640 15.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3530 119.9080 14.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7590 120.5160 13.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4910 120.4060 12.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.7090 11.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5030 120.6580 9.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7360 121.0320 8.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0940 121.9210 7.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1570 121.9940 6.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2120 121.1500 7.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 120.5800 8.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5160 119.6540 9.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 119.7920 8.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 119.7860 6.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 120.9800 6.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 120.3070 9.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6670 120.2160 8.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3620 119.2440 7.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0560 119.1910 6.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0580 120.1210 6.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3980 121.0950 7.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 35.4030 122.1110 6.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 35.2930 123.5310 6.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 36.5160 124.0620 6.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 37.3750 123.0240 6.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 36.7070 121.8360 6.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 33.7190 121.1090 8.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5290 120.0300 11.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8420 120.0760 12.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5270 119.8340 13.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 31.8900 119.8390 14.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5250 119.7100 15.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 2 1 1 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 22 28 2 0 17 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 2 0 32 3 1 0 30 5 1 0 12 8 2 0 28 18 1 0 16 11 1 0 27 23 2 0 M CHG 1 14 1 M END > (2081) 52_2H42_II260802143321823389864b > (2081) CC[C@H]1Oc2cc(-c3cnn4c3C[NH2+]CC4)c(-c3cccc(-c4cc[nH]c4)c3)cc2NC1=O > (2081) -13.5 > (2081) 440.53 > (2081) 3.4 > (2081) 88.5 > (2081) 0.454 > (2081) 1 > (2081) 13 > (2081) A:HOH86;A:Y612;A:N661;A:N662;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:G819;A:F820;A:A823 $$$$ 52_2H42_II260802143321823394099a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 34.4000 124.1830 5.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6690 124.0290 7.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 34.7420 122.5860 7.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9670 121.9500 7.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1040 120.6610 8.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 34.9710 119.9660 8.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6920 120.4970 8.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4730 119.6530 8.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7780 119.9120 9.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4600 119.6560 11.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 119.9030 12.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5710 120.4320 12.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8970 120.7390 11.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4870 120.4830 9.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7420 120.8530 8.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1210 121.6590 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1470 121.7570 6.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 121.0250 7.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4440 120.4640 8.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4700 119.6150 9.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 119.8220 8.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 119.8190 7.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8810 120.9520 6.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9240 120.7410 13.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5000 120.1660 14.6480 C 0 0 2 0 0 0 0 0 0 0 0 0 30.0950 121.0270 15.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5660 120.2050 17.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0110 119.8650 14.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6780 119.7280 15.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5650 119.6570 13.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 33.5890 121.8390 7.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 1 26 27 1 0 25 28 1 0 28 29 2 0 28 30 1 0 7 31 2 0 31 3 1 0 14 9 1 0 19 15 2 0 30 11 1 0 23 18 1 0 M CHG 1 21 1 M END > (2082) 52_2H42_II260802143321823394099a > (2082) CCc1cncc(Cc2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)c1 > (2082) -13.5 > (2082) 418.52 > (2082) 2.28 > (2082) 85.7 > (2082) 0.666 > (2082) 1 > (2082) 14 > (2082) A:Y612;A:N661;A:N662;A:I665;A:L725;A:A767;A:I778;A:V782;A:F786;A:L804;A:M816;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260802143321823398339a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 34.5520 119.8360 3.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 35.0490 120.2530 4.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2790 120.3310 6.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2820 119.3750 6.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5520 119.3860 7.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8020 120.3480 8.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9740 120.4340 9.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5690 120.1820 11.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8180 120.2600 12.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4660 120.5960 12.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 120.8620 11.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5960 120.7830 9.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9070 121.0500 8.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2670 121.9140 7.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3100 121.9950 6.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 121.1870 7.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 120.5320 8.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 119.5490 8.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 119.9570 8.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 120.1460 7.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0290 121.2250 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6980 120.7570 13.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 30.1860 120.0380 14.5030 C 0 0 2 0 0 0 0 0 0 0 0 0 29.4400 120.5890 15.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8180 122.0220 16.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7160 120.0760 14.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 120.0420 15.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4330 120.0560 13.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 121.2670 8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 34.5630 121.2900 7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 35.5830 122.3430 7.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3650 123.5430 6.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 10 22 1 0 22 23 1 0 23 24 1 1 24 25 1 0 23 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 30 3 1 0 12 7 1 0 17 13 2 0 28 9 1 0 21 16 1 0 M CHG 1 19 1 M END > (2083) 52_2H42_II260802143321823398339a > (2083) C=Cc1ccc(-c2cc3c(cc2-c2cnn4c2C[NH2+]CC4)O[C@H](CC)C(=O)N3)cc1C=C > (2083) -13.5 > (2083) 427.53 > (2083) 3.69 > (2083) 72.8 > (2083) 0.652 > (2083) 1 > (2083) 15 > (2083) A:HOH86;A:Y612;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:A767;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260807195421470300055a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 33.2450 122.8660 5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1760 122.7730 6.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4440 122.6250 7.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 34.4570 123.6050 8.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 31.9090 122.9940 7.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 121.9400 7.6650 N 0 0 1 0 0 0 0 0 0 0 0 0 29.9750 121.9660 6.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3540 120.8350 5.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1300 119.4690 6.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2300 119.5070 7.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2510 120.5520 8.1210 C 0 0 2 0 0 0 0 0 0 0 0 0 31.5490 120.3770 9.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.8550 119.9260 9.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2700 119.6960 11.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3810 119.8910 12.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0760 120.3180 12.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 120.5640 10.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2460 121.0230 10.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9030 122.4510 10.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6230 122.8190 10.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6330 121.8470 10.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3200 122.0030 9.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 120.7500 9.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6390 120.3740 9.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 119.7880 10.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9180 120.4850 10.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 120.0920 10.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1800 120.5720 13.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5060 120.0120 14.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9680 119.7780 14.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3670 119.6270 15.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8150 119.6810 13.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 2 5 1 0 6 5 1 6 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 1 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 16 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 11 6 1 0 17 12 1 0 27 18 2 0 32 15 1 0 26 21 1 0 M CHG 1 6 1 M END > (2084) 52_2H42_II260807195421470300055a > (2084) C=C(CO)C[NH+]1CCCCC1c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2084) -13.5 > (2084) 435.51 > (2084) 0.97 > (2084) 119.2 > (2084) 0.444 > (2084) 1 > (2084) 13 > (2084) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300247a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 23.8420 123.5420 10.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8500 122.6890 10.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 123.1870 10.5320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 122.1050 10.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2390 121.9170 10.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7670 120.6720 10.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2400 120.5240 10.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0910 120.6070 9.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6640 120.9180 8.2430 C 0 0 2 0 0 0 0 0 0 0 0 0 29.9060 119.7580 7.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2340 120.1920 6.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0560 121.2180 5.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5330 121.1270 5.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7670 121.4360 7.3140 N 0 0 1 0 0 0 0 0 0 0 0 0 32.0740 122.8980 7.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5350 123.2650 7.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3270 122.9120 8.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4800 120.4240 9.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0140 120.1570 11.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1740 120.0780 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7970 120.2610 12.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9250 120.1380 13.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 30.5090 120.2040 14.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9570 119.7700 14.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4400 119.4790 15.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 119.7870 13.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 119.5030 10.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 119.6850 10.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 120.9750 10.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 121.3660 10.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 8 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 6 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 30 2 2 0 29 4 1 0 21 7 2 0 14 9 1 0 26 20 1 0 M CHG 1 14 1 M END > (2085) 52_2H42_II260807195421470300247a > (2085) Nc1nc2cc(-c3c(C4CCCC[NH+]4CCO)ccc4c3OCC(=O)N4)ccn2n1 > (2085) -13.5 > (2085) 409.47 > (2085) 0.41 > (2085) 119.2 > (2085) 0.496 > (2085) 1 > (2085) 14 > (2085) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300261a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 31.2970 123.8650 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4540 122.9080 7.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2950 121.5670 7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0290 120.8050 7.6590 N 0 0 1 0 0 0 0 0 0 0 0 0 31.2570 119.5660 6.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 119.1080 6.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7190 119.3690 7.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1040 119.4380 8.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0830 120.5990 8.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 30.7370 120.4520 10.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1160 120.1790 10.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7400 120.0420 11.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9960 120.1610 12.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6250 120.4200 12.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9870 120.5700 11.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5280 120.8340 11.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5460 119.8220 11.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 120.1000 11.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8210 121.3400 11.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5680 121.7920 11.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7820 122.9990 10.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8380 123.8510 10.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 123.3730 10.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 122.3300 10.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1150 122.0520 10.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 120.5890 13.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4430 120.1660 15.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9600 120.0840 15.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 32.5460 120.0080 16.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6420 120.0430 13.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 33.2820 123.0010 6.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8400 123.5240 7.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 1 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 2 31 1 0 31 32 1 0 32 2 1 0 9 4 1 0 15 10 1 0 25 16 2 0 30 13 1 0 24 19 1 0 M CHG 1 4 1 M END > (2086) 52_2H42_II260807195421470300261a > (2086) CC1(C[NH+]2CCCCC2c2ccc3c(c2-c2ccn4nc(N)nc4c2)OCC(=O)N3)CC1 > (2086) -13.5 > (2086) 433.54 > (2086) 2.22 > (2086) 99.0 > (2086) 0.586 > (2086) 1 > (2086) 17 > (2086) A:HOH86;A:H613;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:Q775;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300457b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 24.2800 123.9630 9.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1870 123.0140 10.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 123.3870 10.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 122.2340 10.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 121.9160 10.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8520 120.6390 10.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3080 120.4120 10.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1790 120.3250 9.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7710 120.3460 8.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 29.7350 119.2590 7.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 119.0510 6.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8110 120.3290 5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4330 121.5620 6.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3050 121.6910 7.7150 N 0 0 2 0 0 0 0 0 0 0 0 0 31.4340 122.6860 7.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3660 122.3560 6.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4430 123.0170 5.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 34.0350 124.3230 6.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 34.6270 125.0490 5.2570 N 0 0 0 0 0 0 0 0 0 0 0 0 32.5570 120.1300 10.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0640 120.0380 11.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2030 120.1210 12.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8350 120.3020 12.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9540 120.4470 13.2510 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4290 120.0180 14.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9250 120.0590 14.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4000 120.0440 15.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 32.7270 120.0530 13.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 119.5590 10.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5900 119.8570 10.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 121.1880 10.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 121.7080 10.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 28 22 1 0 M CHG 2 14 1 19 1 M END > (2087) 52_2H42_II260807195421470300457b > (2087) Nc1nc2cc(-c3c(C4CCCC[NH+]4CC=CC[NH3+])ccc4c3OCC(=O)N4)ccn2n1 > (2087) -13.5 > (2087) 435.53 > (2087) 0.22 > (2087) 126.6 > (2087) 0.427 > (2087) 2 > (2087) 15 > (2087) A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300485a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.0170 124.1240 10.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 123.1780 10.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 123.5390 10.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 122.3960 10.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 122.0580 10.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 120.7610 10.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0010 120.4690 11.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 120.3200 9.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1830 120.4460 8.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1910 119.3050 8.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 119.4960 6.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3250 120.1860 5.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8110 119.9540 6.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2360 120.4530 7.3690 N 0 0 1 0 0 0 0 0 0 0 0 0 31.8980 121.7700 7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3830 122.9680 6.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4320 123.9140 6.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 33.5150 123.2270 7.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 33.1950 121.9210 7.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 32.1610 120.0420 10.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7450 119.9200 11.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9650 120.0630 12.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6000 120.3310 12.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7960 120.5180 13.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3440 120.1230 14.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8560 120.0260 14.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4090 119.9600 15.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 32.5720 119.9570 13.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5340 119.7070 11.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 120.0340 10.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 121.3660 10.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 121.8880 10.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 6 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 14 1 M END > (2088) 52_2H42_II260807195421470300485a > (2088) Nc1nc2cc(-c3c(C4CCCC[NH+]4c4ccco4)ccc4c3OCC(=O)N4)ccn2n1 > (2088) -13.5 > (2088) 431.48 > (2088) 2.34 > (2088) 112.1 > (2088) 0.459 > (2088) 1 > (2088) 17 > (2088) A:HOH86;A:H613;A:N661;A:N662;A:S663;A:I665;A:T723;A:L725;A:D764;A:L765;A:I768;A:V782;A:F786;A:L804;A:Q817;A:F820;A:I824 $$$$ 52_2H42_II260807195421470300497a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 23.2550 120.7820 9.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5150 121.1370 10.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4590 120.1630 10.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 120.8410 10.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9130 120.4330 10.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8880 121.3590 10.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2920 120.8900 10.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1260 120.8490 9.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5940 121.2390 8.2590 C 0 0 1 0 0 0 0 0 0 0 0 0 31.1850 122.5970 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3110 122.4670 6.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8590 121.7160 5.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6950 120.7620 5.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8240 120.1760 7.1720 N 0 0 2 0 0 0 0 0 0 0 0 0 29.7750 119.1070 7.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4020 119.4530 6.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 117.9630 6.2750 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7210 117.1030 7.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8550 117.9710 6.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4780 120.4880 9.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9810 120.1380 11.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1480 120.1480 12.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8100 120.5260 12.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9650 120.6150 13.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 30.4150 119.9980 14.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9040 119.7620 14.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3910 119.4890 15.6360 O 0 0 0 0 0 0 0 0 0 0 0 0 32.6770 119.8140 13.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5450 122.7850 10.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2620 123.1650 10.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 122.2040 10.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 122.3800 10.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 9 8 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 14 13 1 6 14 15 1 0 15 16 1 6 16 17 1 0 17 18 1 1 17 19 1 0 8 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 2 2 0 31 4 1 0 23 7 2 0 14 9 1 0 19 15 1 0 28 22 1 0 M CHG 1 14 1 M END > (2089) 52_2H42_II260807195421470300497a > (2089) Nc1nc2cc(-c3c(C4CCCC[NH+]4C4CC(O)C4)ccc4c3OCC(=O)N4)ccn2n1 > (2089) -13.5 > (2089) 435.51 > (2089) 0.94 > (2089) 119.2 > (2089) 0.486 > (2089) 1 > (2089) 12 > (2089) A:H613;A:N661;A:N662;A:S663;A:I665;A:L725;A:L765;A:V782;A:F786;A:L804;A:Q817;A:F820 $$$$ 52_2H42_II260807204823019700120a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 29.1260 119.2740 7.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1060 120.3940 7.8060 C 0 0 2 0 0 0 0 0 0 0 0 0 31.1620 120.3890 6.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 31.8330 121.5590 6.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3860 122.8420 6.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 32.1910 123.9470 6.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4410 123.7580 6.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 34.2100 124.8270 5.7830 F 0 0 0 0 0 0 0 0 0 0 0 0 33.9280 122.4870 5.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 35.3250 122.3240 5.1770 C 0 0 2 0 0 0 0 0 0 0 0 0 35.6800 121.1340 4.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 36.1440 121.2120 5.6760 N 0 0 1 0 0 0 0 0 0 0 0 0 37.5510 121.5050 5.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 33.0840 121.3950 5.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 120.2700 9.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0450 119.7880 9.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 32.6170 119.6190 10.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8800 119.9120 11.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5760 120.3940 11.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9950 120.5950 10.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 121.1670 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3580 122.6020 10.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0890 123.0440 10.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 122.1370 10.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7120 122.3630 10.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2190 121.1550 9.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9230 120.8630 9.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 120.1390 9.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2640 120.7660 10.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6060 120.2980 10.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8300 120.7470 12.7610 O 0 0 0 0 0 0 0 0 0 0 0 0 30.2940 120.2390 14.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7790 119.9480 14.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 32.3160 119.8390 15.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 32.4740 119.7480 13.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 10 9 1 1 10 11 1 0 11 12 1 0 12 13 1 6 9 14 2 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 19 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 14 4 1 0 20 15 1 0 30 21 2 0 12 10 1 0 35 18 1 0 29 24 1 0 M CHG 1 12 1 M END > (2090) 52_2H42_II260807204823019700120a > (2090) CC(Oc1ccc(F)c(C2C[NH+]2C)c1)c1ccc2c(c1-c1ccn3nc(N)nc3c1)OCC(=O)N2 > (2090) -13.5 > (2090) 475.5 > (2090) 2.16 > (2090) 108.2 > (2090) 0.382 > (2090) 1 > (2090) 11 > (2090) A:MG502;A:H613;A:N661;A:I665;A:L725;A:L765;A:V782;A:F786;A:Q817;A:F820;A:I824 $$$$