41_9GIO_II2608301043099935124159a RDKit 3D 27 30 0 0 0 0 0 0 0 0999 V2000 26.6660 12.3720 38.5490 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6760 11.8690 39.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 12.0650 40.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 11.9910 41.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7100 11.4350 42.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8640 12.9810 39.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1900 13.4160 37.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 13.8180 36.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 14.0050 35.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1640 14.3860 34.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9240 14.0170 36.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 14.7130 33.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2900 14.3700 35.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3720 15.0260 33.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9520 14.6810 35.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4900 15.0130 34.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5430 15.1280 34.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0040 12.6890 34.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7190 15.4790 31.3960 Br 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 11.3390 37.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6800 12.5810 42.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 13.4230 43.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3900 12.2580 42.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 13.9230 44.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4850 12.7850 43.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7590 13.6230 44.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1610 12.4800 43.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 3 1 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 8 2 0 12 10 1 0 13 11 1 0 13 10 2 0 14 12 2 0 15 13 1 0 16 15 2 0 16 14 1 0 9 17 1 1 18 9 1 0 19 14 1 0 1 20 1 6 21 4 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 25 1 0 M END > (1) CC1(C)C(CC2(O)CN(C(=O)c3ccnc(N)n3)C2)=Nc2ccc(Br)cc21 > (1) -10.000 $$$$ 41_9GIO_II260830105510330113460a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.8960 13.6180 41.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2220 14.0430 41.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 14.6460 42.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 14.8010 43.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 14.3290 43.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 13.7580 42.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 12.9990 40.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5850 12.5950 38.3680 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0640 12.9970 39.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 13.2900 38.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 13.2710 37.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4430 14.6360 33.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4870 15.1710 32.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9860 14.2070 34.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3800 15.0560 33.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 13.6160 35.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6210 14.4640 34.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8500 14.1150 35.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4880 13.5220 37.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 14.5690 33.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 11.1550 38.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5560 14.4940 44.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9350 14.0410 45.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 14.8910 46.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 12.6550 45.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 14.3680 48.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 12.0980 47.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 12.9710 48.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 10.7290 47.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2050 12.1090 49.6580 S 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 10.5970 48.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 29 2 0 31 30 1 0 M END > (2) Cn1ncc2ccc(C3(O)CN(c4cccc(Oc5ccc6sccc6c5)n4)C3)cc21 > (2) -10.000 $$$$ 41_9GIO_II260830105510330134852a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.7790 14.7000 43.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1070 15.0150 43.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0420 14.7030 43.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 14.0820 41.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2590 13.7840 41.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 14.0700 42.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 14.9560 44.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 14.1620 45.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2280 12.4340 48.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 11.9180 46.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 13.8240 48.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7440 12.7800 45.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 14.7520 47.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 16.0010 47.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 11.5270 49.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 10.8330 49.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6460 11.0300 50.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8220 13.1450 40.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4300 12.9170 40.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0790 13.6020 39.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 12.6960 38.7230 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2630 11.3190 38.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9400 13.2840 37.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5370 13.3520 37.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5010 13.7350 36.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7040 13.8640 36.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 14.2440 35.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2860 14.3170 35.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 14.7430 34.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8250 14.8770 34.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8150 15.1380 33.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 14.8700 33.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 8 7 1 0 10 9 2 0 11 9 1 0 12 10 1 0 12 8 2 0 13 11 2 0 13 8 1 0 14 13 1 0 15 9 1 0 16 15 1 0 17 16 2 0 18 5 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 19 1 0 21 22 1 6 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 30 2 0 31 29 1 0 32 29 1 0 M CHG 1 14 -1 M END > (3) C=CCc1ccc(Oc2cccc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)n2)c([O-])c1 > (3) -10.600 $$$$ 41_9GIO_II260830105510330164068a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0490 13.7240 40.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6260 14.9910 40.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0880 15.6070 42.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9710 14.9410 43.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3890 13.6810 43.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 13.0740 42.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 13.0890 39.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 12.6670 37.9980 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2150 12.8610 39.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9300 13.4340 38.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 13.3970 36.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 14.7540 33.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7350 15.3300 32.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5250 14.3380 34.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7670 15.2660 33.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 13.7130 35.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1920 14.6600 34.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6080 14.3430 36.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3950 13.7160 37.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 14.6330 32.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 11.2840 37.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2530 12.9040 44.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 12.0750 45.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 12.8680 45.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 11.5060 46.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 12.0060 46.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 10.5990 47.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4530 11.6230 47.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 10.2210 48.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 10.7230 48.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 13.6440 45.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 9.0040 49.6020 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 24 1 0 32 29 1 0 M END > (4) Cn1ncc2ccc(C3(O)CN(c4cccc(-c5cc6cc(Br)ccc6n5C)n4)C3)cc21 > (4) -10.400 $$$$ 41_9GIO_II260830105510330169074a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.2240 13.8440 40.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1670 14.8560 40.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 15.5310 41.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 15.1830 43.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2150 14.1580 43.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 13.4970 42.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 13.1450 39.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8140 12.6410 38.0030 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3690 12.9710 39.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1370 13.3570 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 13.3340 36.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 14.8160 33.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9340 15.3010 32.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 14.3260 34.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9380 15.1190 33.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5360 13.7380 35.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3660 14.5180 34.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7620 14.1110 35.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5610 13.5260 36.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 14.8450 32.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 11.2140 37.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 13.7550 44.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4870 14.0900 45.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3180 12.9190 45.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3190 13.5280 46.2510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 12.7970 46.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 12.0300 47.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 10.6170 47.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 12.4910 48.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 10.3150 49.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 11.4500 49.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 26 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 30 1 0 31 29 1 0 M END > (5) Cn1ncc2ccc(C3(O)CN(c4cccc(-n5cnc(-c6ccoc6)c5)n4)C3)cc21 > (5) -10.000 $$$$ 41_9GIO_II260830105510330176302a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0570 13.9830 41.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 15.1570 40.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 15.8800 41.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 15.4120 43.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2790 14.2270 43.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 13.5250 42.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5840 13.2390 40.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6100 12.6930 38.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9290 13.4410 38.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1950 13.0340 39.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 13.3540 37.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6510 14.7920 33.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5500 15.2450 32.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4140 14.3120 34.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5790 15.0540 33.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2540 13.7530 35.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0490 14.4770 35.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4810 14.0750 36.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3170 13.5200 37.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 14.8390 32.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 11.2660 37.9850 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 13.6480 44.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5600 13.0340 44.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0210 12.6170 45.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 12.6370 46.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6540 11.8740 46.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 11.8470 46.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6490 11.1400 47.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 11.1000 48.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3680 10.4350 48.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 10.3820 48.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3450 9.6210 48.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 5 1 6 23 22 1 0 24 22 1 0 25 23 1 0 26 24 1 0 27 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 30 1 0 M END > (6) Cn1ncc2ccc(C3(O)CN(c4cccc(C5CCc6ccc(N)cc6C5)n4)C3)cc21 > (6) -10.700 $$$$ 41_9GIO_II260830105510330177379a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.9060 13.9820 41.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 15.0270 41.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2510 15.6630 42.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 15.2380 43.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8500 14.1830 43.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 13.5610 42.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 13.3230 39.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5970 12.8410 38.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8650 13.6330 38.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 13.1670 39.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 13.4810 36.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 14.8000 33.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 15.2900 32.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6540 14.3820 34.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9290 15.1720 33.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3980 13.8250 35.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2880 14.6160 34.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.2860 35.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3720 13.7280 36.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 14.7590 32.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 11.4160 37.9310 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 13.6850 44.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1360 14.1610 45.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8320 12.6850 45.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9070 13.4840 46.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9630 11.8470 45.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 12.6050 46.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 10.9780 46.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 11.7490 47.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1520 10.9240 47.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1660 10.1730 46.7770 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 25 1 0 27 24 2 0 28 26 2 0 29 27 1 0 30 29 2 0 30 28 1 0 31 28 1 0 M END > (7) Cn1ncc2ccc(C3(O)CN(c4cccc(-c5noc6ccc(F)cc56)n4)C3)cc21 > (7) -10.300 $$$$ 41_9GIO_II260830105510330184691a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.9940 12.9820 39.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6160 11.7450 39.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8420 11.1630 40.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4380 11.8390 41.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 13.0810 41.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 13.6400 40.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 13.6300 38.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 12.7180 37.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8440 13.1960 36.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0090 12.2220 36.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 12.7590 36.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7110 14.1540 36.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1740 14.8250 34.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1720 14.0770 36.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1890 14.6050 33.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4950 15.2220 35.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8120 15.1900 34.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 13.7720 42.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4690 13.2920 43.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3000 14.2680 43.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 14.3690 44.9300 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3720 15.6560 44.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 13.9360 46.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 14.8740 47.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 12.5690 46.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6420 14.5030 48.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6530 12.2010 48.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7430 13.1410 49.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8270 10.9860 48.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 12.3810 50.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 11.0680 50.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 9.6860 48.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 8 9 1 6 10 9 1 0 11 8 1 0 12 11 1 6 13 12 1 0 14 12 1 0 15 13 1 0 16 14 1 0 17 16 1 0 17 15 1 0 18 5 1 0 19 18 1 0 20 18 1 0 21 19 1 0 21 20 1 0 21 22 1 1 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 29 1 0 31 30 2 0 32 29 1 0 M CHG 1 7 1 M END > (8) CCC(CC1CCCCC1)[NH2+]c1cccc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)n1 > (8) -10.100 $$$$ 41_9GIO_II260830105510330187333a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.7170 12.2270 39.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7380 11.2990 39.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4470 10.8490 40.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1190 11.3390 41.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 12.2670 41.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 12.6960 40.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 12.7600 38.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 14.8510 34.5210 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0460 14.2020 34.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6510 14.2470 35.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 13.7150 36.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3060 13.7490 36.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 13.2240 37.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6840 13.3030 37.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 12.8160 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3620 14.6840 33.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8670 14.5810 32.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7330 12.7600 43.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1720 13.9790 43.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3780 12.9450 43.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 13.8880 44.7300 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1970 15.1410 44.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1420 13.2190 46.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 11.8510 46.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 13.9890 47.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 11.2540 47.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8330 13.3900 48.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5720 12.0450 48.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2810 13.8790 49.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 11.8430 50.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3350 12.9540 50.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 15.2370 50.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 1 0 12 11 2 0 12 10 1 0 13 11 1 0 13 7 2 0 14 12 1 0 15 14 2 0 15 7 1 0 8 16 1 6 17 16 1 0 18 5 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 19 1 0 21 22 1 1 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 30 2 0 31 29 1 0 32 29 1 0 M END > (9) CCC1Cc2cc(-c3cccc(N4CC(O)(c5ccc6cnn(C)c6c5)C4)n3)ccc2O1 > (9) -10.000 $$$$ 41_9GIO_II260830105510330198708a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0520 14.0170 41.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8780 15.1290 40.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3590 15.7520 42.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9980 15.2510 43.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1680 14.1350 43.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 13.5320 42.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 13.3700 39.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 12.9100 38.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9260 13.7240 38.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1710 13.2270 39.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 13.5050 36.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8530 14.7710 33.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7790 15.1900 32.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5620 14.3570 34.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7750 15.0620 33.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3570 13.8440 35.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1950 14.5520 34.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5850 14.2370 36.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3790 13.7290 37.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 14.7810 32.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 11.4910 37.8760 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 13.5750 44.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 13.5890 45.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4000 13.1810 44.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3010 13.2880 46.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 12.9160 46.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 12.9610 47.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3600 12.9810 44.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2450 13.7370 43.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4280 11.9680 43.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5540 13.2070 42.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3090 12.1330 42.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 28 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 M END > (10) Cn1ncc2ccc(C3(O)CN(c4cccc(-c5ncncc5-n5cncn5)n4)C3)cc21 > (10) -10.300 $$$$ 41_9GIO_II260830105716680709564a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.8190 13.8090 41.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8990 14.6910 40.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 15.2610 42.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8970 14.9830 43.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8260 14.1700 43.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 13.5650 42.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 12.7720 42.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5510 12.5400 43.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1400 11.5360 43.8540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25.1390 13.1040 44.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6430 12.8970 46.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2460 13.4800 47.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 14.2860 47.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 14.5030 45.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2830 13.9260 44.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3050 13.1780 39.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4300 12.8270 38.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9140 13.1300 39.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 13.6180 38.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 13.4720 36.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7970 14.8470 33.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7490 15.3060 32.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4650 14.4000 34.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7200 15.1740 33.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2230 13.8400 35.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0970 14.6160 34.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4480 14.2780 35.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2030 13.7210 36.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 14.8530 32.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6810 11.4120 37.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6210 16.2160 42.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6130 17.0620 40.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5780 17.1850 43.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9370 15.4140 42.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 5 1 0 15 14 2 0 15 10 1 0 16 1 1 0 18 17 1 0 18 16 1 0 19 17 1 0 19 16 1 0 20 17 1 0 22 21 1 0 23 21 1 0 24 22 2 0 25 23 2 0 25 20 1 0 26 24 1 0 26 23 1 0 27 26 2 0 28 27 1 0 28 20 2 0 29 21 1 0 17 30 1 6 31 3 1 0 31 32 1 6 33 31 1 0 34 31 1 0 M END > (11) Cn1ncc2ccc(C3(O)CN(c4cc(C(C)(C)C)nc5c4cc(Cl)c4ccccc45)C3)cc21 > (11) -10.000 $$$$ 41_9GIO_II2608301057166807105901a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.4750 13.1160 40.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8800 13.7210 39.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1210 12.5600 37.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5050 13.1150 38.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5660 13.1360 39.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5330 13.2580 36.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 13.9520 32.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4210 14.6240 32.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7560 13.8320 34.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3800 14.9390 32.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 13.2270 35.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 14.4770 34.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7700 14.5270 35.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2850 13.9220 36.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4960 13.4360 32.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 11.1020 37.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 12.0430 41.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6850 12.5280 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3660 12.9520 42.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 12.5150 43.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5930 13.3410 43.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4530 12.8940 44.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1300 13.3060 44.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 12.8510 46.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1160 13.6580 46.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4830 12.0040 47.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 13.6250 47.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 11.9700 48.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0970 12.7820 48.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9180 12.5030 40.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8570 13.3110 41.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9500 11.2540 40.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 6 1 17 1 6 18 17 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 1 1 0 31 30 2 0 32 30 1 0 M CHG 2 2 1 32 -1 M END > (12) Cn1ncc2ccc(C3(O)C[NH+](C(Cc4cccc(-c5ccccc5)c4)C(=O)[O-])C3)cc21 > (12) -10.400 $$$$ 41_9GIO_II2608301057166807107561a RDKit 3D 34 40 0 0 0 0 0 0 0 0999 V2000 28.0640 14.7920 39.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4040 15.0470 39.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2210 15.7530 40.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7100 16.2120 41.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 15.9680 42.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5720 15.2510 41.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2410 14.0650 39.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2000 12.6520 37.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6600 13.2150 37.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 13.2260 39.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 13.3180 36.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 14.7690 33.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5420 15.2440 32.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6090 14.2920 34.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6830 15.0740 33.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5510 13.7220 35.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2830 14.4890 35.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8660 14.1090 36.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8060 13.5390 37.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 14.7950 32.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 11.1940 37.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7890 16.4200 43.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4190 17.6590 43.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5540 15.6070 44.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 17.6340 44.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 16.3570 45.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 18.6730 45.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5830 16.0380 46.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 18.3980 47.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 17.0800 47.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4410 19.4170 47.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6130 16.8310 48.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0040 19.1490 49.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 17.8580 49.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 29 1 0 32 30 1 0 33 31 2 0 34 32 2 0 34 33 1 0 M END > (13) Cn1ncc2ccc(C3(O)CN(c4cccc(-c5nc6cc7ccccc7cc6[nH]5)c4)C3)cc21 > (13) -10.100 $$$$ 41_9GIO_II260830105716680711966a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.4110 12.9600 42.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 14.2080 43.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6550 14.0490 44.4300 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1450 12.9200 43.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6710 12.5310 41.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9640 11.2870 40.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 11.6970 41.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2010 11.7070 38.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 12.5730 39.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4380 11.2890 37.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8850 12.9770 40.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2380 13.1020 38.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 10.4710 37.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 11.8470 36.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 13.2120 36.8580 C 0 0 1 0 0 0 0 0 0 0 0 0 29.1350 10.3580 39.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0720 13.7780 35.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5710 14.1320 34.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7020 13.9550 36.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7240 14.6490 33.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8570 14.4720 35.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3670 14.8190 33.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 15.2070 44.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 13.5750 45.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 12.2150 46.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 14.5160 46.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 11.7800 47.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 14.0780 48.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 12.7360 48.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 14.7490 49.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2770 12.7230 49.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3250 13.9450 50.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 16.1760 49.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 8 1 0 11 9 1 0 11 5 2 0 12 9 1 0 13 10 2 0 14 10 1 0 15 14 1 0 15 12 1 0 16 6 1 0 15 17 1 6 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 3 23 1 1 24 3 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 30 1 0 32 31 2 0 33 30 1 0 M END > (14) Cc1nc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)nc2c1C(=O)CC(c1ccccc1)C2 > (14) -10.000 $$$$ 41_9GIO_II2608301057166807138895a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.6830 12.3580 40.3810 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9650 13.5700 39.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 12.9040 38.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5120 13.2870 39.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1470 13.7160 38.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 13.4880 36.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5770 14.6900 33.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4450 15.1440 32.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4270 14.3100 34.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5410 15.0590 33.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3210 13.7950 35.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0880 14.5480 34.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6090 14.2740 36.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4950 13.7570 37.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7860 14.6660 32.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 11.4770 37.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2220 12.3610 39.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7500 11.2150 39.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7020 10.2120 39.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2860 11.5390 37.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8110 10.0310 38.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1470 10.3350 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 12.3290 41.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6480 13.2620 42.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 11.4020 42.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 13.2520 43.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9820 11.4000 44.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 12.3210 44.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 12.3130 46.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 13.5040 46.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6720 11.1170 46.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 13.4980 48.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4880 11.1100 48.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 12.3010 48.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 1 17 1 1 18 17 1 0 19 18 1 0 20 18 1 0 21 19 1 0 22 21 1 0 22 20 1 0 23 1 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M CHG 2 2 1 18 1 M END > (15) Cn1ncc2ccc(C3(O)C[NH+](C(C[NH+]4CCCC4)c4ccc(-c5ccccc5)cc4)C3)cc21 > (15) -10.000 $$$$ 41_9GIO_II2608301057166807155205a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.8130 13.3510 39.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 12.6050 38.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0650 13.0640 37.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 14.1190 38.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7080 14.2790 39.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 13.1130 41.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2110 12.3070 42.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4310 11.8640 41.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9470 13.2900 41.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5040 13.0180 44.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 12.3530 47.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 13.3030 48.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 12.8500 46.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 14.4430 48.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7470 12.2300 45.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 14.2310 46.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 15.0370 45.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5100 14.4190 44.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 10.9600 48.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2020 11.2610 42.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9410 12.4910 36.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 13.3400 35.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6620 13.8430 34.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8340 13.8360 35.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 14.5810 33.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8310 13.7120 36.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 14.5920 34.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5910 14.3310 36.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3140 15.2190 34.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3370 15.0730 35.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 15.0150 37.5840 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5750 15.8410 38.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9990 16.0140 36.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7430 14.2710 36.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 2 0 5 4 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 1 21 3 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 25 1 0 27 24 2 0 28 26 2 0 29 27 1 0 30 29 2 0 30 28 1 0 31 4 1 0 31 32 1 1 33 31 1 0 34 31 1 0 M END > (16) Cn1ncc2ccc(C3(O)CN(c4nc(Cc5c[nH]c6ccccc56)n(C(C)(C)C)n4)C3)cc21 > (16) -10.000 $$$$ 41_9GIO_II2608301057166807158127a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.3340 14.3940 40.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6090 13.5830 42.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1760 14.3070 43.1030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 15.4790 42.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7490 15.5510 41.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 14.1770 39.4790 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2420 15.4570 38.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6680 13.0860 38.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2290 13.3800 39.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 13.1070 37.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 12.6770 37.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8570 11.2350 37.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 13.3390 36.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6430 13.4960 37.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3550 13.7570 35.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6770 14.0730 36.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 14.3330 34.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0630 14.5030 34.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4270 14.8240 33.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4240 15.1150 33.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2550 15.3250 32.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5700 14.8660 32.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2060 13.9280 44.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 29.6570 13.8530 45.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 15.1570 45.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4190 12.6200 44.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 12.6790 44.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9960 13.2710 45.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6540 12.1640 42.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6850 13.3560 44.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3420 12.2510 42.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3590 12.8490 43.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 6 7 1 6 8 6 1 0 9 8 1 0 10 8 1 0 11 9 1 0 11 10 1 0 11 12 1 1 13 11 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 2 0 18 17 1 0 18 16 2 0 19 17 1 0 20 18 1 0 21 20 2 0 21 19 1 0 22 19 1 0 23 3 1 0 23 24 1 6 25 24 1 0 26 23 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 M CHG 1 8 1 M END > (17) CC(c1cn(C(CO)Cc2ccccc2)nn1)[NH+]1CC(O)(c2ccc3cnn(C)c3c2)C1 > (17) -10.900 $$$$ 41_9GIO_II2608301057166807158335a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 25.5360 12.6780 38.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7200 13.5190 38.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 12.9100 40.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9910 12.7830 39.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6410 13.3740 37.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6500 14.7860 33.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5730 15.2960 32.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3930 14.3360 34.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6030 15.1960 33.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2000 13.7320 35.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0470 14.6060 35.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4730 14.2810 36.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2780 13.6790 37.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9210 14.7470 32.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 11.3240 37.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 13.8460 41.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3520 13.5710 42.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1710 12.6650 42.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1740 14.5040 43.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 14.0600 44.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 15.8000 43.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 12.7850 44.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 14.9760 45.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4030 16.3120 42.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 16.6150 44.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2360 12.4310 45.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7700 14.6000 46.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 16.2050 45.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9260 17.6030 42.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1110 17.8980 44.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1820 13.3420 46.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7800 18.4000 43.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 16 3 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 19 1 0 21 19 2 0 22 20 2 0 23 20 1 0 24 21 1 0 25 21 1 0 26 22 1 0 27 23 2 0 28 23 1 0 28 25 2 0 29 24 2 0 30 25 1 0 31 27 1 0 31 26 2 0 32 29 1 0 32 30 2 0 M END > (18) Cn1ncc2ccc(C3(O)CN(NC(=O)c4c5ccccc5nc5ccccc45)C3)cc21 > (18) -10.100 $$$$ 41_9GIO_II2608301057166807170659a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.3730 11.7980 41.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8070 12.3620 40.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 12.5510 38.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4040 12.9580 39.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8670 13.2370 38.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 13.0410 39.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9690 12.1990 39.9570 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3190 13.1950 37.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5080 14.7510 33.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2880 15.1780 33.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 14.2160 35.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5210 14.9000 34.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 13.6670 35.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2440 14.3020 35.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9460 13.8240 36.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9830 13.2780 37.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6160 14.8810 32.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 11.1040 37.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3710 12.1900 42.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5370 11.1440 43.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1460 13.5950 43.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 11.1540 44.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 13.6220 44.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0340 12.5560 45.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6160 12.9380 45.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 13.9620 45.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8480 12.2680 44.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 13.9390 45.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 12.9250 44.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4640 12.5890 43.3340 C 0 0 1 0 0 0 0 0 0 0 0 0 22.5510 13.7110 42.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4240 13.0330 41.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 4 1 0 6 5 1 0 6 2 1 0 7 2 2 0 8 3 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 3 18 1 1 19 1 1 0 20 19 1 0 21 19 1 0 22 20 1 0 23 21 1 0 24 23 1 0 24 22 1 0 24 25 1 6 26 25 2 0 27 25 1 0 28 26 1 0 29 28 1 0 29 27 2 0 30 29 1 1 31 30 1 0 32 31 1 0 32 30 1 0 M CHG 1 19 1 M END > (19) Cn1ncc2ccc(C3(O)CN(C(=O)C[NH+]4CCC(c5n[nH]c(C6CC6)n5)CC4)C3)cc21 > (19) -10.900 $$$$ 41_9GIO_II2608301057166807171603a RDKit 3D 34 40 0 0 0 0 0 0 0 0999 V2000 29.2900 13.0780 36.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 13.3450 35.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 13.5510 33.1260 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4990 14.6280 33.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0290 14.0410 33.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 12.2680 33.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9550 14.7440 34.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 23.9640 14.4060 32.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 14.0800 35.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 12.6860 35.4250 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8350 15.1120 35.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7110 14.8270 33.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9910 13.8300 35.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 23.5900 14.4670 35.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5650 14.8290 34.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 21.7730 15.1790 32.5050 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 13.1390 31.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 11.6680 31.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9880 11.9140 37.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9050 12.3710 38.8990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 11.4210 39.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8080 13.3720 39.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 12.2380 39.5100 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0040 11.7080 38.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 12.5010 40.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5340 12.7930 40.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 12.4050 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7280 13.0230 41.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6590 12.6360 43.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3070 12.9450 43.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 12.6160 44.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8580 13.0970 44.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 12.9010 45.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1560 12.3140 45.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 3 1 0 7 4 1 6 7 2 1 0 8 5 1 0 9 5 2 0 10 6 1 6 10 2 1 0 11 7 1 0 12 8 2 0 13 11 1 6 13 10 1 0 13 9 1 0 14 9 1 0 15 14 2 0 15 12 1 0 16 12 1 0 3 17 1 6 18 17 1 0 19 1 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 6 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 3 2 1 16 -1 20 1 M END > (20) CCC12CC3CC(c4ccc([O-])cc41)C(C2)[NH+]3CC[NH+]1CC(O)(c2ccc3cnn(C)c3c2)C1 > (20) -10.600 $$$$ 41_9GIO_II2608301057166807172679a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 27.9900 11.9070 41.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0820 11.1140 42.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 11.9040 42.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 13.5240 44.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0320 13.3770 44.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 12.7690 43.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6850 12.4930 43.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 11.7560 42.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 14.4340 45.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4910 16.2600 47.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 16.6400 46.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 14.9720 48.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 15.7360 45.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6680 14.0540 47.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 17.2350 48.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2240 12.6790 47.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3080 12.0300 41.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 13.3250 40.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 13.3840 39.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6450 12.7890 38.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8320 12.3080 39.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 12.1560 37.8440 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4770 10.7730 37.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4720 13.0090 36.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2050 13.5620 37.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 13.2390 35.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4600 14.2810 36.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 13.9620 34.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9950 14.4740 34.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5020 14.3390 33.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5800 15.1070 33.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4860 15.0080 32.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 14.0730 32.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 2 0 6 3 2 0 6 4 1 0 7 5 1 0 8 7 2 0 8 3 1 0 9 4 1 0 11 10 2 0 12 10 1 0 13 9 2 0 13 11 1 0 14 12 2 0 14 9 1 0 15 10 1 0 16 14 1 0 1 17 1 1 18 1 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 20 1 0 22 23 1 6 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M CHG 1 19 1 M END > (21) Cc1ccc(-c2cccc(CC(O)C[NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)c2)c(C)c1 > (21) -11.100 $$$$ 41_9GIO_II2608301057166807187872a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.7210 13.7240 41.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4960 14.8170 41.1080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9380 15.3900 42.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7540 16.5090 42.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2680 17.1670 43.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9610 16.6910 44.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6460 17.5610 46.0320 Br 0 0 0 0 0 0 0 0 0 0 0 0 28.1450 15.5720 44.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 14.9010 43.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 13.7560 43.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 13.1660 42.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 13.1290 39.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3890 12.8640 38.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8590 13.1250 39.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5790 13.7280 38.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5750 13.4680 36.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 14.7630 33.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7050 15.2290 32.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4370 14.3510 34.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6830 15.1150 33.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2040 13.8100 35.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0700 14.5760 34.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4280 14.2560 35.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1890 13.7140 37.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 14.7250 32.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7670 11.4630 37.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4190 11.9380 42.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9750 12.2070 42.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 13.1830 44.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2080 12.2220 45.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2210 13.5970 45.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 11.6980 46.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 13.0720 46.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6990 12.1250 47.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 3 1 0 9 8 2 0 10 9 1 0 11 10 2 0 11 1 1 0 12 1 1 0 14 13 1 0 14 12 1 0 15 13 1 0 15 12 1 0 16 13 1 0 18 17 1 0 19 17 1 0 20 18 2 0 21 19 2 0 21 16 1 0 22 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 16 2 0 25 17 1 0 13 26 1 6 27 11 1 0 28 27 1 0 29 10 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M CHG 1 28 1 M END > (22) Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Br)cc5c(-c5ccccc5)c4C[NH3+])C3)cc21 > (22) -10.400 $$$$ 41_9GIO_II2608301057166807190778a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 24.9900 12.8140 38.1640 C 0 0 2 0 0 0 0 0 0 0 0 0 24.2250 12.9700 39.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4930 13.3410 40.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 12.7230 41.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2950 12.4640 41.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 13.5770 38.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3070 13.5280 36.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 14.8340 33.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8440 15.3900 32.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3750 14.4310 34.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7620 15.3410 33.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0300 13.8170 35.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0250 14.7570 34.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2820 14.4630 35.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9320 13.8540 36.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1450 14.7090 32.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2940 11.4260 37.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2760 12.4400 42.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8380 12.7150 42.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 12.2190 43.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3490 13.1590 43.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7560 13.4560 44.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 24.3590 14.1030 44.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0350 13.0800 45.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 11.9020 46.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4940 14.0780 46.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 12.1340 47.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6580 13.4620 47.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 11.2810 48.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1100 14.0310 49.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8210 11.8170 50.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1830 13.1660 50.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 3 1 0 6 1 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 1 0 20 18 1 0 21 19 1 0 22 20 1 0 23 22 1 0 23 21 1 0 22 24 1 1 25 24 2 0 26 24 1 0 27 25 1 0 28 27 2 0 28 26 1 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 M END > (23) Cn1ncc2ccc(C3(O)CN(C(=O)N4CCCC(c5nc6ccccc6o5)C4)C3)cc21 > (23) -11.100 $$$$ 41_9GIO_II2608301057166807207034a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 25.3670 12.8390 38.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7470 12.9680 39.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 13.4130 40.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 13.7340 38.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5510 13.4850 37.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 14.7830 33.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7890 15.2710 32.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4700 14.3710 34.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7470 15.1590 33.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2060 13.8120 35.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1030 14.6050 34.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4300 14.2700 36.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1600 13.7120 37.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 14.7260 32.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8110 11.4880 37.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 12.2640 40.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 12.2950 42.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6910 12.6570 42.9580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 11.9620 42.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 12.6870 44.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9380 12.0110 44.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 12.3560 45.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2380 11.7110 44.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3610 12.5100 44.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3960 10.6410 45.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6020 12.2360 45.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6380 10.3670 46.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7400 11.1630 46.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 12.4100 46.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2500 13.3630 47.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 11.4730 47.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0260 13.3390 48.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 11.4770 48.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2310 12.4260 49.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 16 3 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 20 2 0 22 21 1 0 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 22 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M CHG 1 3 1 M END > (24) Cn1ncc2ccc(C3(O)C[NH+](Cc4nnc(-c5ccnnc5)c(-c5ccccc5)n4)C3)cc21 > (24) -10.300 $$$$ 41_9GIO_II2608301057166807212643a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.9080 13.7340 40.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9950 14.6080 40.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5290 15.1660 42.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 14.8830 43.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 14.0780 43.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 13.4860 42.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 12.7010 42.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6460 12.4640 43.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2270 11.4700 43.7940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25.2450 13.0150 44.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 12.8030 46.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 13.3740 47.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 14.1720 47.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 14.3940 45.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 13.8300 44.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 13.1160 39.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4910 12.7840 37.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9880 13.0730 39.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 13.5690 38.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 13.4420 36.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 14.7870 33.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7510 15.2680 32.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4880 14.3570 34.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7390 15.1670 33.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 13.7850 35.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1290 14.6090 34.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4990 14.2960 35.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2630 13.7270 36.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1060 14.7540 32.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7380 11.3720 37.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 16.1120 42.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 30.8220 15.5900 41.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2930 17.5020 41.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 16.2370 43.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 13 1 0 15 5 1 0 15 14 2 0 15 10 1 0 16 1 1 0 18 17 1 0 18 16 1 0 19 17 1 0 19 16 1 0 20 17 1 0 22 21 1 0 23 21 1 0 24 22 2 0 25 23 2 0 25 20 1 0 26 24 1 0 26 23 1 0 27 26 2 0 28 27 1 0 28 20 2 0 29 21 1 0 17 30 1 6 31 3 1 0 31 32 1 6 33 31 1 0 34 31 1 0 M END > (25) Cn1ncc2ccc(C3(O)CN(c4cc(C(C)(C)C)nc5c4cc(Cl)c4ccccc45)C3)cc21 > (25) -10.000 $$$$ 41_9GIO_II2608301057166807216774a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.0810 13.3100 42.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7140 12.8100 41.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 12.7390 38.4640 C 0 0 2 0 0 0 0 0 0 0 0 0 24.1560 12.6520 39.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 13.6630 39.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3070 13.1520 40.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9740 12.2160 42.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3880 13.4230 37.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 14.6660 33.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2000 15.2110 32.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6040 14.2900 34.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0690 15.1680 33.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1860 13.7010 36.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2520 14.6060 34.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4360 14.3230 35.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0150 13.7330 37.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 14.5230 33.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 11.4770 38.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1790 13.9750 43.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3840 15.4830 43.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 16.3110 44.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 16.0900 42.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2540 17.6930 44.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1350 17.4710 42.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 18.2720 43.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9270 13.1610 44.6140 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2870 12.6330 44.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 13.8660 45.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2490 13.0670 47.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 12.0170 46.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4840 13.3500 48.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7660 11.2610 47.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 12.5920 49.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 11.5470 49.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 6 4 1 0 6 2 1 0 7 2 2 0 8 3 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 3 18 1 6 19 1 1 6 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 19 1 0 27 26 1 0 28 26 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 32 2 0 34 33 1 0 M CHG 1 26 1 M END > (26) Cn1ncc2ccc(C3(O)CN(C(=O)CC(c4ccccc4)[NH+](C)Cc4ccccc4)C3)cc21 > (26) -10.000 $$$$ 41_9GIO_II2608301057166807225755a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 28.2790 13.7870 39.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9010 14.9330 39.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7070 15.7460 40.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8940 15.4340 41.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2890 14.2980 42.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 13.4480 41.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4020 12.9990 39.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8620 12.6060 37.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3740 12.9810 37.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 13.2180 39.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 13.3830 36.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5670 14.9150 33.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4550 15.5030 32.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4300 14.4330 34.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5820 15.3930 33.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3150 13.7650 35.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1250 14.7380 34.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6700 14.3710 36.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5540 13.7050 37.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7510 14.8450 32.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5990 11.1690 37.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8990 12.2000 41.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 12.4530 43.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5630 12.4310 44.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6700 12.7460 43.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7030 12.1620 44.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2970 12.8480 45.5400 S 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 12.7890 41.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 12.9960 44.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5210 13.0980 41.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7530 13.3030 44.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9610 13.3570 43.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 6 1 0 23 22 1 0 24 23 1 0 25 23 1 0 26 24 2 0 27 24 1 0 28 25 1 0 29 25 2 0 29 27 1 0 30 28 2 0 31 29 1 0 32 30 1 0 32 31 2 0 M END > (27) Cn1ncc2ccc(C3(O)CN(c4ccccc4Cn4c(=O)sc5ccccc54)C3)cc21 > (27) -10.100 $$$$ 41_9GIO_II2608301057166807231708a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.5390 13.6640 43.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1010 13.8400 42.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 12.6170 42.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 11.7060 42.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 12.3950 44.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4930 14.7660 45.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1190 14.6340 46.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2420 15.8990 46.9110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6510 16.8210 46.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8130 16.1230 44.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 13.4980 47.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 12.1390 49.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8670 11.3190 48.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 13.2290 48.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 11.5760 47.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6620 12.6640 46.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4080 11.7720 50.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 12.1610 50.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 12.3380 40.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 13.5060 40.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 13.7040 38.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 13.1400 39.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5050 12.8770 38.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8230 11.4770 37.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7000 13.5200 36.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3050 13.7330 36.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3670 13.8580 35.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5840 14.2910 35.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 14.4130 34.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2700 14.6400 34.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9990 14.8300 33.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9260 15.2060 33.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9790 15.3350 32.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 14.7950 32.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 1 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 6 1 0 10 9 2 0 11 7 1 0 13 12 2 0 14 11 2 0 14 12 1 0 15 13 1 0 16 15 2 0 16 11 1 0 17 12 1 0 18 17 1 0 19 3 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 6 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 1 20 1 M END > (28) COc1cccc(-c2[nH]ncc2-c2nc(C[NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)no2)c1 > (28) -10.200 $$$$ 41_9GIO_II2608301057166807231771a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.0240 14.0900 40.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8820 15.1640 40.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0660 15.4720 42.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3340 14.6570 42.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 13.8600 42.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 13.3710 39.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5090 12.9260 37.9530 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0950 13.3290 39.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 13.6850 38.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 13.5540 36.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 14.7730 33.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6340 15.2510 32.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4190 14.3910 34.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6460 15.1800 33.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2130 13.8490 35.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0660 14.6540 34.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4680 14.3730 35.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2620 13.8320 36.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 14.7020 32.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7090 11.4820 37.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 12.8900 42.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 12.6520 44.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0770 12.0890 44.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 13.0120 44.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2290 11.8760 45.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 12.7990 46.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 12.2350 46.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 11.9840 48.3270 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0610 10.8430 48.6140 F 0 0 0 0 0 0 0 0 0 0 0 0 25.1780 11.8630 48.9780 F 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 12.9910 48.9590 F 0 0 0 0 0 0 0 0 0 0 0 0 29.0560 16.6620 42.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7150 16.4430 43.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1080 17.7120 41.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 1 21 5 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 27 1 0 28 29 1 6 30 28 1 0 31 28 1 0 32 3 1 0 33 32 2 0 34 32 1 0 M CHG 1 34 -1 M END > (29) Cn1ncc2ccc(C3(O)CN(c4cc(C(=O)[O-])nn4Cc4ccc(C(F)(F)F)cc4)C3)cc21 > (29) -10.000 $$$$ 41_9GIO_II2608301057166807245855a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.3880 12.7490 38.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4940 13.5650 38.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 13.0810 40.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 13.5580 41.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2620 14.1490 41.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 12.8200 39.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6480 13.4430 36.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 14.7050 33.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1840 15.2360 32.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7190 14.3210 34.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1100 15.2220 33.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 13.7180 35.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3740 14.6660 34.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6420 14.4240 35.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2920 13.8270 36.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4880 14.5730 32.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8050 11.3960 37.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2350 13.3410 42.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8960 13.1270 42.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7100 13.3700 43.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0060 12.9260 43.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 13.1590 44.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4780 12.9410 44.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4210 13.2010 46.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 14.3900 46.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4560 12.0780 46.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5490 14.4390 47.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 12.1290 48.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 13.3200 48.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9600 10.9000 46.4880 F 0 0 0 0 0 0 0 0 0 0 0 0 27.0770 15.5880 48.2650 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 27 1 0 M END > (30) Cn1ncc2ccc(C3(O)CN(C(=O)c4cccc(-c5cc(F)ccc5F)n4)C3)cc21 > (30) -10.700 $$$$ 41_9GIO_II2608301057166807250430a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.4540 12.0820 37.7040 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8500 12.7960 37.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9150 12.3890 39.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 11.6880 39.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1070 11.7830 39.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 12.2410 39.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2720 12.8630 36.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3530 14.7310 33.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1370 15.2490 33.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4390 14.0970 35.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4330 14.9600 34.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4860 13.4240 35.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1830 14.2440 35.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9510 13.7170 36.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9980 13.0460 37.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 14.8690 32.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 10.6990 37.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6250 10.7720 40.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 11.5540 42.0620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3540 11.3320 42.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1230 12.6200 42.3640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4790 12.3250 43.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 13.0840 43.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6100 12.4780 45.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4440 13.2460 44.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9010 11.8600 46.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5560 13.4060 45.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0560 11.0910 46.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 12.0330 47.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8220 12.8020 47.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 10.5330 47.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 11.4210 48.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3710 10.6760 48.8540 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 1 18 4 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 20 2 0 23 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 26 1 0 30 29 1 0 30 27 2 0 31 28 1 0 32 29 2 0 33 32 1 0 33 31 2 0 M END > (31) Cn1ncc2ccc(C3(O)CN(C(=O)Cn4cc(-c5cccc6cnccc56)cn4)C3)cc21 > (31) -10.300 $$$$ 41_9GIO_II2608301057166807250961a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 27.3020 15.0200 35.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 14.1430 34.2310 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2460 14.2700 32.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5140 13.1420 32.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1730 13.3190 30.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5780 14.5840 30.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 15.5380 32.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3280 15.6930 31.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 11.7500 32.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 14.3750 34.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4670 14.5220 32.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1820 14.4660 35.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0980 14.7440 32.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8120 14.6870 35.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2700 14.8250 33.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 14.2270 36.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5170 14.3100 35.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 13.4410 37.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4490 12.8910 38.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 13.5790 37.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0370 12.5670 38.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6130 11.1880 38.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 12.9770 40.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 13.6020 41.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5760 12.7240 41.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6620 13.9700 42.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4230 13.0960 42.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 13.7080 43.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3740 12.9850 43.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 13.9080 44.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 13.4660 44.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0770 12.4150 42.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 3 1 0 8 7 2 0 8 6 1 0 9 4 1 0 10 2 1 0 11 10 2 0 12 10 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 14 1 0 16 1 1 0 17 16 2 0 18 16 1 0 19 18 1 0 20 18 1 0 21 20 1 0 21 19 1 0 21 22 1 6 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 29 1 0 31 30 2 0 32 29 1 0 M END > (32) Cc1ccccc1C(CC(=O)N1CC(O)(c2ccc3cnn(C)c3c2)C1)c1ccccc1 > (32) -10.100 $$$$ 41_9GIO_II2608301057166807256597a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.4740 12.6920 38.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7300 12.7390 39.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 13.0670 40.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 13.5680 41.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3230 14.2580 41.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4160 13.2070 42.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 13.5510 38.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 13.3860 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1250 14.8010 33.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1370 15.3620 32.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 14.3550 34.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0640 15.2310 33.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4180 13.7460 35.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3630 14.6160 34.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6430 14.2450 36.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3310 13.6340 37.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 14.7360 33.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9210 11.3560 37.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4390 13.5490 43.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 12.6040 44.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9160 14.7730 44.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9490 12.8800 46.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 15.0640 45.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4120 14.1090 46.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 16.3650 46.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 16.5520 47.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 17.4650 45.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 18.6530 45.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 19.0270 46.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 19.9050 44.4740 S 0 0 0 0 0 0 0 0 0 0 0 0 27.6930 20.4420 46.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9990 20.9510 45.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 1 0 7 1 1 0 8 1 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 1 18 1 6 19 6 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 23 1 0 26 25 2 0 27 25 1 0 28 27 2 3 29 28 1 0 30 28 1 0 31 29 1 0 32 30 1 0 32 31 1 0 M CHG 1 27 1 M END > (33) Cn1ncc2ccc(C3(O)CN(C(=O)Nc4cccc(C(=O)[NH+]=C5NCCS5)c4)C3)cc21 > (33) -10.000 $$$$ 41_9GIO_II2608301057166807258387a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 25.6400 12.8340 38.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7870 13.7080 38.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 13.2910 40.2690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 12.7110 41.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 12.9470 41.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 12.9710 39.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 13.4800 37.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1120 14.8590 33.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 15.3180 32.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7520 14.4090 34.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0330 15.1830 33.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4860 13.8510 35.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3810 14.6240 34.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7050 14.2850 36.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4380 13.7290 37.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 14.8680 33.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 11.4730 37.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 11.7460 42.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 12.4650 43.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4640 13.2830 44.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4750 12.3720 43.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5180 13.7360 45.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3090 13.1520 44.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 14.6230 46.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 14.0690 47.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 16.0070 45.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 14.8620 48.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 16.6590 44.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 16.7940 47.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 16.2170 48.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 18.0170 44.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6200 18.1530 46.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6070 18.7790 45.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 3 1 0 6 1 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 1 0 20 19 1 0 21 19 1 0 22 20 2 0 23 21 2 0 23 22 1 0 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 26 1 0 30 27 2 0 30 29 1 0 31 28 1 0 32 29 2 0 33 32 1 0 33 31 2 0 M END > (34) Cn1ncc2ccc(C3(O)CN(C(=O)Cn4cc(-c5cccc6cnccc56)cn4)C3)cc21 > (34) -11.300 $$$$ 41_9GIO_II2608301057166807260990a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 25.6730 12.5870 37.7990 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1350 12.5150 39.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5000 12.7080 39.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 13.3630 40.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7120 14.2440 40.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9620 14.8870 42.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2700 14.6720 43.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 13.7550 43.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 13.2820 44.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 12.3930 43.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9450 12.2730 42.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 13.0970 42.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 13.4220 38.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 13.3590 36.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6610 14.8800 33.2790 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5910 15.4970 32.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4470 14.4050 34.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6590 15.3910 33.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2730 13.7290 35.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1250 14.7240 34.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5880 14.3500 36.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4100 13.6720 36.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 14.7820 32.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 11.3060 37.2560 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2630 13.7150 45.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 12.7900 46.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3840 12.6230 46.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2860 12.0620 47.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0550 11.7630 47.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 11.2050 48.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3370 11.0640 48.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9830 10.2410 49.1280 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 12 4 1 0 13 1 1 0 13 3 1 0 14 1 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 1 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 32 31 1 0 M END > (35) Cn1ncc2ccc(C3(O)CN(c4nccn5c(Cc6ccc(F)cc6)nnc45)C3)cc21 > (35) -10.700 $$$$ 41_9GIO_II2608301057166807265276a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 26.8450 13.7240 41.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 14.7800 41.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1430 15.3010 42.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 14.8500 43.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 13.8320 43.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3580 13.2540 42.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 13.1670 40.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6130 12.7380 38.2110 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8560 13.5200 38.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0410 13.0100 39.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8190 13.4140 36.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1490 14.7070 33.4430 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1470 15.2370 32.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 14.3090 34.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0970 15.1740 33.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4820 13.7220 35.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4210 14.6080 34.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7350 14.3160 35.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4430 13.7290 37.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4710 14.6040 32.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 11.3220 37.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 13.3550 45.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0940 13.7680 45.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 12.4660 45.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6610 13.3280 46.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 11.8450 45.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6660 12.0470 47.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4410 12.4590 47.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6740 11.0790 46.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6190 11.2050 47.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 1 0 27 24 2 0 28 27 1 0 28 25 2 0 29 26 2 0 30 27 1 0 30 29 1 0 M END > (36) Cn1ncc2ccc(C3(O)CN(c4ccnc(-c5cccc6[nH]ccc56)c4)C3)cc21 > (36) -10.200 $$$$ 41_9GIO_II2608301057166807270520a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.7490 13.7650 41.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5390 14.9230 41.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 15.5030 42.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6020 14.8790 43.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8240 13.7100 43.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 13.1630 42.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 13.2040 39.9350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5280 12.7900 38.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9680 12.9790 39.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7280 13.6330 38.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 13.4500 36.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7980 14.7110 33.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7540 15.2280 32.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 14.3220 34.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7510 15.1660 33.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2610 13.7510 35.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1440 14.6130 34.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5240 14.3290 35.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2920 13.7560 37.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 14.6110 32.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 11.4020 37.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 16.7320 42.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 17.0790 41.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8990 17.8440 43.6500 S 0 0 0 0 0 0 0 0 0 0 0 0 30.1750 18.2690 41.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9600 18.8340 42.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 13.0640 44.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 12.1330 45.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2490 13.3340 45.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 11.4940 46.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9420 12.6940 46.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8400 11.7810 47.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0980 14.4740 44.9380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25.5470 11.1670 48.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 3 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 5 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 29 1 0 34 32 1 0 M END > (37) Cn1ncc2ccc(C3(O)CN(c4cc(-c5nccs5)cc(-c5ccc(F)cc5Cl)c4)C3)cc21 > (37) -10.700 $$$$ 41_9GIO_II2608301057166807279548a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.6320 12.7600 41.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6370 11.8400 40.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3420 11.1410 41.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0880 11.3480 43.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1150 12.2980 43.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 12.9670 42.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4040 13.7620 43.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5540 13.5930 44.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 12.7560 44.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 13.4050 40.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4270 12.6750 38.1450 C 0 0 2 0 0 0 0 0 0 0 0 0 24.7420 12.7950 39.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 13.5060 38.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 13.3880 36.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9410 14.7250 33.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9370 15.2830 32.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5810 14.3150 34.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9010 15.2260 33.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2980 13.7010 35.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2350 14.6370 34.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5620 14.3400 35.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2770 13.7260 36.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 14.6080 32.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8150 11.3100 37.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 12.4690 46.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 13.3780 47.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 11.3030 46.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2330 13.1030 48.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1920 11.0370 47.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 11.9260 48.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3990 11.6610 50.1490 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1900 11.7490 51.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4600 12.6620 50.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 10.2510 50.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 0 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 30 1 0 31 32 1 1 33 31 1 0 34 31 1 0 M END > (38) Cn1ncc2ccc(C3(O)CN(c4cccc5c4ncn5-c4ccc(C(C)(C)C)cc4)C3)cc21 > (38) -10.500 $$$$ 41_9GIO_II2608301057166807279840a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.4380 12.4520 40.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4160 11.6070 39.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2100 10.8080 40.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0400 10.8400 42.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0730 11.6690 42.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 11.6910 44.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 12.5040 44.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 13.2990 43.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 13.2880 42.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2570 12.4840 41.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6330 13.2920 39.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 12.7410 37.8670 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9690 13.4440 38.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2390 13.0810 39.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7380 13.4310 36.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8050 14.8500 33.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7450 15.3900 32.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 14.4020 34.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7600 15.2860 33.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 13.7910 35.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1800 14.6830 34.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5860 14.3490 35.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3730 13.7370 36.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 14.7910 32.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 11.3100 37.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 12.5100 46.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 11.5950 46.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5010 13.4080 47.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7400 11.5360 48.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 13.2960 48.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 12.3810 48.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4870 14.2780 46.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 9 2 0 10 5 1 0 10 1 1 0 11 1 1 0 13 12 1 0 13 11 1 0 14 12 1 0 14 11 1 0 15 12 1 0 17 16 1 0 18 16 1 0 19 17 2 0 20 18 2 0 20 15 1 0 21 19 1 0 21 18 1 0 22 21 2 0 23 22 1 0 23 15 2 0 24 16 1 0 12 25 1 1 26 7 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 28 1 0 M END > (39) Cn1ncc2ccc(C3(O)CN(c4cccc5cc(-c6ccccc6N)ccc45)C3)cc21 > (39) -10.300 $$$$ 41_9GIO_II2608301057166807281302a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.5010 14.7810 40.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5510 16.1840 40.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 16.8820 41.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9850 16.1950 42.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9300 14.7960 42.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 14.1060 41.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 14.1040 39.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9290 12.6900 38.0140 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3120 13.4000 38.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7520 13.1130 39.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9170 13.3450 36.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6720 14.7900 33.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5390 15.2450 32.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5010 14.3130 34.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6190 15.0660 33.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3910 13.7560 35.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1510 14.4900 34.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6560 14.1070 36.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5440 13.5490 37.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 14.8340 32.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 11.2430 37.8370 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 12.7360 41.4490 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 12.3570 42.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 11.4680 43.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7800 12.2670 43.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7060 13.2440 44.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 12.0280 42.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5300 13.9700 44.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4810 12.7550 42.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4180 13.7240 43.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8070 16.9380 43.3040 C 0 0 2 0 0 0 0 0 0 0 0 0 29.3260 18.1840 43.5750 F 0 0 0 0 0 0 0 0 0 0 0 0 31.0970 17.1130 42.9050 F 0 0 0 0 0 0 0 0 0 0 0 0 29.8700 16.2970 44.5050 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 6 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 4 1 0 31 32 1 1 33 31 1 0 34 31 1 0 M END > (40) Cn1ncc2ccc(C3(O)CN(c4ccc(C(F)(F)F)cc4OCCc4ccccc4)C3)cc21 > (40) -10.700 $$$$ 41_9GIO_II2608301057166807283253a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.5630 13.6170 41.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 12.9760 42.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 13.5980 43.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 14.7920 43.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4960 15.3560 42.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 14.8070 41.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 13.0370 39.9490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4250 12.6680 38.0690 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6320 13.4820 38.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 12.8410 39.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6010 13.3690 36.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 14.6880 33.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 15.2480 32.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 14.2870 34.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7940 15.1960 33.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2270 13.6760 35.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1490 14.6110 34.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4990 14.3190 35.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2330 13.7080 36.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 14.5620 32.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7680 11.2830 37.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 13.0180 44.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 13.3570 45.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2160 12.0890 45.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9350 12.8020 46.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 11.5330 46.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 11.8930 47.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1820 16.6650 42.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 17.4120 43.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6940 17.2230 41.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0040 18.6520 43.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3440 18.4630 41.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4950 19.1710 42.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3720 20.8450 42.3330 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 3 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 5 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 33 1 0 M END > (41) Cn1ncc2ccc(C3(O)CN(c4cc(-c5ccccc5)nc(-c5ccc(Br)cc5)n4)C3)cc21 > (41) -10.800 $$$$ 41_9GIO_II2608301057166807284048a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.7200 11.4870 40.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9380 10.5690 39.2110 S 0 0 0 0 0 0 0 0 0 0 0 0 30.3200 9.7560 40.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 10.1130 41.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 11.1180 41.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8810 12.3910 39.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 12.0740 37.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4770 12.0540 39.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0110 12.8390 38.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6020 12.8970 36.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8660 14.6770 33.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6990 15.2770 33.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8880 14.0960 34.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9490 15.0660 34.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 13.3900 35.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6270 14.3400 35.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3260 13.8640 36.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3130 13.1560 37.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 14.6960 32.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9390 10.7520 37.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 11.7840 42.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 11.9460 42.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3170 12.2580 43.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 12.5570 43.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2650 12.7640 44.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 12.9620 43.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1900 13.3610 45.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7960 13.5700 45.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 13.7640 46.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6700 12.7580 43.1440 C 0 0 2 0 0 0 0 0 0 0 0 0 23.7330 13.4050 41.9470 F 0 0 0 0 0 0 0 0 0 0 0 0 22.5130 13.1570 43.7420 F 0 0 0 0 0 0 0 0 0 0 0 0 23.4680 11.4420 42.8250 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 2 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 5 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 24 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 30 31 1 6 32 30 1 0 33 30 1 0 M END > (42) Cn1ncc2ccc(C3(O)CN(c4scnc4-c4nc5c(C(F)(F)F)cccc5[nH]4)C3)cc21 > (42) -10.300 $$$$ 41_9GIO_II2608301057166807287555a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 25.5850 12.7430 38.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7110 13.6040 39.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 13.4210 40.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 13.0070 39.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9610 13.3540 36.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6990 14.2870 33.3960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 14.8080 32.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1890 14.0310 34.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6800 14.8800 33.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7580 13.5000 35.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8540 14.4110 34.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0410 14.2560 35.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6030 13.7270 36.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 14.0430 32.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 11.3470 38.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7080 12.3030 41.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 12.6130 42.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0130 12.9040 43.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6160 12.6660 43.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 13.2700 44.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6800 13.0300 44.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 13.3500 45.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 13.7970 46.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 12.8820 47.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 15.2550 47.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0490 13.2960 49.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 15.6160 48.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 16.1020 46.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0430 12.3750 50.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 14.6530 49.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1190 12.8210 51.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2080 15.1120 50.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2000 14.1890 51.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 16 3 1 0 17 16 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 1 0 28 25 2 0 29 26 2 0 30 27 1 0 30 26 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M CHG 1 3 1 M END > (43) Cn1ncc2ccc(C3(O)C[NH+](Cc4ccc(-c5cc6ccccc6oc5=O)cc4)C3)cc21 > (43) -10.000 $$$$ 41_9GIO_II2608301057166807291677a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.8290 16.6500 42.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4940 15.3400 41.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6330 13.9270 40.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 15.2200 40.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4540 13.3050 41.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0330 14.1870 42.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 13.2250 39.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6370 12.8100 38.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4870 13.4200 39.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1070 13.3280 38.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 13.4760 36.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7660 14.8010 33.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6900 15.2960 32.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5030 14.3850 34.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7170 15.2130 33.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3090 13.8110 35.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1550 14.6540 34.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5770 14.3530 36.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3810 13.7770 37.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0370 14.7380 32.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5240 11.3550 37.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9070 17.0020 43.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7970 18.1500 44.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1520 15.9470 44.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 16.0790 45.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 14.7250 45.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 14.5040 47.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6410 13.6550 44.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 13.2440 47.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3910 12.3970 45.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5110 12.1880 46.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 11.0910 44.5040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 4 2 1 0 5 3 1 0 6 5 1 0 6 2 2 0 7 3 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 1 1 0 23 22 2 0 24 22 1 0 25 24 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 32 30 1 0 M END > (44) Cn1ncc2ccc(C3(O)CN(c4nc(CC(=O)NCc5cccc(Cl)c5)n[nH]4)C3)cc21 > (44) -10.300 $$$$ 41_9GIO_II2608301057166807298254a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 26.9000 11.8250 42.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5550 12.5660 40.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 12.8060 38.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3060 13.1050 39.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0270 13.6090 38.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 13.2820 40.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7790 12.5010 40.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 13.4080 37.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 14.8210 33.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5480 15.2350 33.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4460 14.3480 34.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5890 15.0490 34.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3000 13.8140 35.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0810 14.5000 35.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5330 14.1210 36.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3850 13.5910 37.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9290 14.8910 33.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 11.3830 38.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 12.7630 43.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 12.6860 44.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 12.6840 43.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3540 11.8800 45.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 13.1740 45.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 12.4150 46.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 12.5040 47.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0340 13.2370 48.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7210 11.6950 48.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 10.3370 48.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 12.3000 49.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 9.5940 49.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 11.5550 50.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2450 10.2090 50.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2920 9.2010 51.4910 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 6 4 1 0 6 2 1 0 7 2 2 0 8 3 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 3 18 1 1 19 1 1 0 20 19 1 0 21 19 1 0 22 20 1 0 23 21 1 0 24 23 1 0 24 22 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 33 32 1 0 M CHG 1 19 1 M END > (45) Cn1ncc2ccc(C3(O)CN(C(=O)C[NH+]4CCN(C(=O)c5ccc(Br)cc5)CC4)C3)cc21 > (45) -10.200 $$$$ 41_9GIO_II2608301057166807299356a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.4980 14.4640 40.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 15.6910 40.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8220 16.3940 41.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 15.8910 42.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 14.6820 43.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5980 13.9630 42.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 13.8050 39.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 12.5620 38.3160 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6170 12.9890 39.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2790 13.2240 38.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9250 13.2580 37.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 14.8020 33.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7240 15.3000 33.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6010 14.2940 35.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7660 15.0990 34.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4490 13.6970 35.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2440 14.4780 35.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6950 14.0540 36.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5410 13.4550 37.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 14.8400 33.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 11.1130 38.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 12.7880 42.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1250 12.8020 43.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 13.3550 43.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 12.3080 44.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1050 13.3600 44.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 11.7640 44.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7920 12.3670 45.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 12.8760 45.7950 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 11.2840 46.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2580 11.8810 47.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5380 11.3450 47.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 10.7550 48.7080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 6 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 25 1 0 29 28 1 0 29 26 2 0 30 27 1 0 31 28 2 0 32 31 1 0 32 30 2 0 33 32 1 0 M END > (46) Cn1ncc2ccc(C3(O)CN(c4ccccc4Oc4ccnc5cc(Cl)ccc45)C3)cc21 > (46) -10.100 $$$$ 41_9GIO_II2608301057166807300658a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.0310 16.1790 39.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2740 14.9960 40.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9780 15.1420 41.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9930 13.9010 42.5500 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 13.0090 41.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8530 13.6460 40.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1080 13.1180 39.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6760 13.0790 39.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 13.3210 38.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 12.6460 38.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9490 11.1950 37.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 13.3230 36.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5150 13.5220 37.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3360 13.7440 35.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6140 14.1040 36.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4340 14.3250 34.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0910 14.5090 35.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5830 14.8170 33.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5420 15.1110 33.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4450 15.2990 32.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8050 14.8510 32.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1900 11.6490 42.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 11.2100 42.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 12.1600 43.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 12.7770 42.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 12.4710 44.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0360 13.6930 43.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3590 11.9040 45.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4680 13.4130 45.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3660 14.0090 44.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 12.2620 46.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 13.7610 46.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 13.1910 47.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 6 2 1 0 7 6 1 0 8 7 1 0 9 7 1 0 10 8 1 0 10 9 1 0 10 11 1 1 12 10 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 16 1 0 19 17 1 0 20 19 2 0 20 18 1 0 21 18 1 0 22 5 1 0 23 22 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 26 1 0 30 27 2 0 30 29 1 0 31 28 1 0 32 29 2 0 33 32 1 0 33 31 2 0 M END > (47) Cc1noc(CCc2cccc3ccccc23)c1N1CC(O)(c2ccc3cnn(C)c3c2)C1 > (47) -10.900 $$$$ 41_9GIO_II2608301057166807301380a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.8610 12.7840 41.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6330 13.3810 42.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2400 12.8830 43.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0810 11.7800 43.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 11.1930 42.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 11.6480 40.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9810 11.0470 39.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 13.4090 39.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4720 12.6210 38.0840 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7280 13.3610 38.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8930 12.8770 39.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6820 13.3530 36.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 14.6660 33.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0350 15.2500 32.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6450 14.2730 34.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9960 15.2230 33.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3410 13.6450 35.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3070 14.6300 34.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6240 14.3550 35.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3210 13.7260 36.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 14.5090 32.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6940 11.2090 37.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9970 13.4980 44.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 14.8360 44.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 12.7940 45.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 14.8990 46.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 13.6370 46.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 16.0850 47.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 17.3180 46.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 16.0390 48.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 18.4760 47.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 17.1990 49.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 18.4050 48.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6210 19.5140 49.3480 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 1 1 0 10 9 1 0 10 8 1 0 11 9 1 0 11 8 1 0 12 9 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 12 1 0 18 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 9 22 1 6 23 3 1 0 24 23 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 26 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 31 2 0 33 32 1 0 34 33 1 0 M CHG 1 7 -1 M END > (48) Cn1ncc2ccc(C3(O)CN(c4cc(-n5cc(-c6ccc(F)cc6)nn5)ccc4[O-])C3)cc21 > (48) -10.000 $$$$ 41_9GIO_II2608301057166807306487a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.0570 12.6010 38.1660 C 0 0 2 0 0 0 0 0 0 0 0 0 24.0760 12.5000 39.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1960 12.9220 40.2150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1460 13.2550 41.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1860 12.9380 42.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2830 13.9240 41.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 13.4700 39.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4880 13.3560 36.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3690 14.6240 33.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5190 15.2570 32.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8070 14.2600 34.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 15.2930 33.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3210 13.6020 35.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4890 14.6910 34.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6370 14.4620 35.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1510 13.8030 36.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 14.3900 32.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6690 11.3190 37.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 14.4700 43.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1790 13.6980 44.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 14.1950 45.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 15.5850 45.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 13.2970 46.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 16.1080 47.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 11.8860 46.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 13.8530 48.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 15.2480 48.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 11.1180 47.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 12.9820 49.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4950 11.6340 49.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 1 0 7 1 1 0 8 1 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 1 18 1 6 19 6 1 0 20 19 2 3 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 23 1 0 27 26 1 0 27 24 2 0 28 25 1 0 29 26 2 0 30 28 2 0 30 29 1 0 M END > (49) Cn1ncc2ccc(C3(O)CN(C(=O)NN=Cc4cccc5cnccc45)C3)cc21 > (49) -10.000 $$$$ 41_9GIO_II2608301057166807307224a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.9850 12.3060 41.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9930 11.3370 41.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4310 10.8360 40.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3340 9.9420 40.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7920 11.4020 39.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7920 12.3930 39.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 12.8330 40.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5810 12.7500 42.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6880 13.8380 44.5080 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9530 13.9700 43.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2480 12.7460 43.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 13.3290 46.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 14.3570 49.4670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2130 13.5380 50.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 13.7420 48.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 12.3650 50.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 14.2110 47.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 12.4230 48.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 11.5250 47.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 11.9920 46.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5040 15.7440 49.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 15.0320 44.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 12.9490 38.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 13.1970 36.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 13.2480 37.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 13.7360 35.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 13.7840 36.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0090 14.0280 35.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7790 14.0880 36.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3750 14.6030 34.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2500 14.6000 35.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 14.8510 33.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 23.0180 14.8490 34.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 1 1 0 10 8 1 0 10 9 1 0 11 8 1 0 11 9 1 0 12 9 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 12 1 0 18 15 1 0 18 16 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 9 22 1 1 23 6 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 33 31 1 0 33 30 1 0 M CHG 1 4 -1 M END > (50) Cn1ncc2ccc(C3(O)CN(c4cc([O-])cc(-c5ccc6c(=O)[nH]ccc6c5)c4)C3)cc21 > (50) -10.000 $$$$ 41_9GIO_II2608301057166807316563a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.5950 14.1640 41.4420 C 0 0 2 0 0 0 0 0 0 0 0 0 28.7950 14.0650 42.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 13.6600 43.6930 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6960 14.8550 44.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9750 14.4270 45.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 13.1330 45.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7790 12.8940 44.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 12.7920 43.2490 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6350 13.2150 41.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0090 14.0320 39.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7490 12.8260 37.6670 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2010 13.4120 37.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6670 13.3740 39.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1150 13.4580 39.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1390 14.3650 39.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 13.4510 36.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 14.7300 33.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0320 15.1730 32.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1130 14.3170 34.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1870 15.0850 33.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0520 13.7700 35.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7970 14.5600 34.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3930 14.2690 36.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3330 13.7290 37.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3720 14.7150 32.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6990 11.3680 37.6030 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1220 12.8890 46.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0780 11.4760 47.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2050 11.1450 48.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 11.8350 49.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1240 10.1310 47.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4090 11.5430 50.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1810 9.8410 48.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3260 10.5490 49.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 6 4 3 1 0 5 4 1 0 6 5 1 0 7 6 1 0 8 7 1 1 8 3 1 0 9 8 1 0 9 1 1 0 1 10 1 6 12 11 1 0 13 11 1 0 14 12 1 0 14 13 1 0 14 10 1 0 15 10 2 0 16 11 1 0 18 17 1 0 19 17 1 0 20 18 2 0 21 19 2 0 21 16 1 0 22 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 16 2 0 25 17 1 0 11 26 1 1 27 6 1 0 28 27 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M CHG 1 6 1 M END > (51) Cn1ncc2ccc(C3(O)CN(C(=O)C4CC5CC[NH+](CCc6ccccc6)CC5O4)C3)cc21 > (51) -10.700 $$$$ 41_9GIO_II260830105716680733309a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 28.2730 13.7450 39.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 14.8350 38.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 16.1510 39.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 16.4040 40.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1080 15.3400 41.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 14.0040 41.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 12.4020 39.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3260 11.5020 37.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3210 11.4170 39.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 12.1280 38.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1360 12.3970 37.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2420 14.5280 34.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0550 15.1400 33.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3240 13.8110 35.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3620 14.8100 35.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 13.0350 35.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0940 13.9860 35.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8620 13.3730 37.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 12.5970 37.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 14.6620 33.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3710 10.2000 37.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 12.8940 42.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 13.0760 43.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 13.4310 44.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5680 12.9680 42.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0890 13.6280 45.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 13.5450 45.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0000 12.6440 41.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 13.2390 43.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3020 13.8270 46.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6020 12.6020 41.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3760 13.2060 43.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8100 12.8800 42.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4770 12.8300 42.5450 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 6 1 0 23 22 1 0 24 23 1 0 25 23 1 0 26 24 2 0 27 24 1 0 28 25 2 0 29 25 1 0 29 27 1 0 30 27 2 0 31 28 1 0 32 29 2 0 33 31 2 0 33 32 1 0 34 33 1 0 M END > (52) Cn1ncc2ccc(C3(O)CN(c4ccccc4CN4C(=O)C(=O)c5cc(F)ccc54)C3)cc21 > (52) -10.700 $$$$ 41_9GIO_II2608301057166807335621a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.3700 12.7910 38.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4250 11.8700 38.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0770 11.4300 39.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 11.9100 41.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3320 11.4590 42.1810 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 12.8400 41.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 13.2590 40.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 13.2540 37.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7740 14.6020 34.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5990 14.8840 32.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3690 14.1530 35.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 14.7250 33.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6390 13.8360 36.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7740 14.0160 35.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 14.2950 34.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2850 13.3930 37.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 13.5730 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2870 14.7760 33.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 14.9810 31.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 13.3230 42.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 13.9100 43.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4480 12.5960 43.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 13.7110 44.4920 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9250 14.8390 44.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2110 13.2300 45.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 11.8620 46.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4790 14.1620 47.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 11.4050 47.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 13.7020 48.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 12.3500 48.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 14.3540 49.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 12.3120 49.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3160 13.5300 50.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1600 15.7830 49.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 4 1 0 7 6 2 0 7 1 1 0 8 1 1 0 10 9 2 0 11 9 1 0 12 10 1 0 13 11 2 0 14 11 1 0 15 14 1 0 15 12 2 0 16 13 1 0 16 8 2 0 17 14 2 0 17 8 1 0 18 9 1 0 19 12 1 0 20 6 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 1 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M END > (53) Cc1cc(N)nc2cc(-c3ccc(F)c(N4CC(O)(c5ccc6cnn(C)c6c5)C4)c3)ccc12 > (53) -10.400 $$$$ 41_9GIO_II2608301057166807338348a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.6280 13.6350 41.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1190 14.9170 41.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5430 15.3400 42.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 14.2800 43.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 14.1420 44.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3590 12.8690 44.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 11.8140 44.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4940 11.9210 42.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 13.1850 42.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 13.1000 39.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 12.7200 38.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5410 13.4890 38.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7680 13.0010 39.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4410 13.3960 36.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6110 14.7290 33.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5690 15.2420 32.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2950 14.3110 34.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5600 15.1690 33.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 13.7230 35.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9450 14.6000 34.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3160 14.3040 35.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0740 13.7170 36.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 14.6550 32.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5100 11.3080 37.7420 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 12.6200 46.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3300 13.5500 47.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1930 11.4470 47.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5860 13.3110 48.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4490 11.2070 48.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 12.1340 49.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4500 11.9050 50.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3430 12.9970 51.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 11.8820 51.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1790 10.5560 50.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 1 2 0 9 4 1 0 10 1 1 0 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 6 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 30 1 0 31 32 1 1 33 31 1 0 34 31 1 0 M END > (54) Cn1ncc2ccc(C3(O)CN(c4[nH]nc5cc(-c6ccc(C(C)(C)C)cc6)ccc45)C3)cc21 > (54) -10.000 $$$$ 41_9GIO_II2608301057166807341021a RDKit 3D 34 37 0 0 0 0 0 0 0 0999 V2000 28.7670 14.5000 43.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5910 15.5040 44.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9840 14.6450 41.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1280 13.7620 41.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5570 13.4940 39.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 12.5300 37.9080 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1190 13.1100 39.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4800 12.9590 37.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5570 12.9610 39.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6960 13.6940 39.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9200 13.2600 36.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4270 14.9100 33.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2670 15.4410 33.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3510 14.3620 34.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4200 15.2060 34.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3010 13.7300 35.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0310 14.5390 35.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6230 14.0620 36.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5700 13.4290 37.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5960 14.9640 32.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7750 11.0860 37.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 13.1950 43.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5680 12.3740 44.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 13.1790 44.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 13.3430 45.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 14.6210 46.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 12.2240 46.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 14.7740 47.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 12.3780 48.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 13.6530 48.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 12.7460 44.7600 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0740 11.2000 44.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3040 13.2870 44.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0130 13.2210 46.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 5 4 1 0 7 6 1 0 8 6 1 0 9 7 1 0 9 8 1 0 9 5 1 0 10 5 2 0 11 6 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 6 21 1 1 22 1 1 0 23 22 1 0 24 23 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 22 1 0 31 32 1 1 33 31 1 0 34 31 1 0 M END > (55) Cn1ncc2ccc(C3(O)CN(C(=O)OCC(=O)N(CCc4ccccc4)C(C)(C)C)C3)cc21 > (55) -10.100 $$$$ 41_9GIO_II2608301057166807342734a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.3770 14.4000 40.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6180 14.4530 41.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9010 15.1790 41.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 15.6250 41.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6130 15.1620 39.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2090 15.5840 38.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4860 13.9300 39.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 12.5670 38.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 27.7810 13.1120 38.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 13.1870 39.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2610 13.2140 37.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8750 14.7160 33.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7150 15.1540 33.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 14.2100 34.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8260 14.9240 34.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6850 13.6610 35.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4070 14.3390 35.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9560 13.9060 36.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8870 13.3560 37.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 14.8080 32.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 11.1060 38.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0580 14.0730 42.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 15.0500 43.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5570 12.7060 42.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6440 14.3510 45.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 12.6960 43.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 13.3830 45.0400 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5190 12.3940 46.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3360 11.9930 46.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7350 11.8550 46.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 11.0810 47.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7660 10.9430 47.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5830 10.5560 48.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 3 1 0 5 1 1 0 6 5 2 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 2 1 0 23 22 1 0 24 22 1 0 25 23 1 0 26 24 1 0 27 26 1 0 27 25 1 0 27 28 1 1 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 31 2 0 33 32 1 0 M END > (56) Cn1ncc2ccc(C3(O)CN(c4c(N5CCC(c6ccccc6)CC5)c(=O)c4=O)C3)cc21 > (56) -10.100 $$$$ 41_9GIO_II2608301057166807346427a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.6170 13.3170 42.2500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 13.6120 41.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7160 13.8750 41.4510 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9920 13.5940 39.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7950 12.9890 39.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5660 12.7570 38.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7180 13.6110 38.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 13.3460 43.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 13.2630 44.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6370 13.1090 44.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6250 13.3490 45.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1510 14.4030 46.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6510 12.2510 46.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 13.9300 47.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 12.5730 47.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 14.5310 49.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 11.7770 49.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2660 13.7460 50.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 12.3970 50.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 14.3150 51.2490 F 0 0 0 0 0 0 0 0 0 0 0 0 27.1470 11.6690 51.2760 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 11.3630 37.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8950 13.3590 36.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5310 13.7250 36.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 13.5890 35.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9040 14.2690 35.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 14.1300 34.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6640 14.4690 34.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4650 14.4480 33.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4270 14.9740 33.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5200 14.9660 32.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 14.2870 32.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 2 1 0 5 4 1 0 6 5 1 0 7 6 1 0 7 4 1 0 8 1 1 0 9 8 2 3 10 9 1 0 11 9 1 0 12 11 2 0 13 11 1 0 14 12 1 0 15 14 2 0 15 13 1 0 16 14 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 18 1 0 20 18 1 0 21 19 1 0 6 22 1 6 23 6 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 30 2 0 31 29 1 0 32 29 1 0 M END > (57) CC(=NNC(=O)N1CC(O)(c2ccc3cnn(C)c3c2)C1)c1cc2cc(F)c(F)cc2[nH]1 > (57) -10.000 $$$$ 41_9GIO_II2608301057166807351269a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.3780 14.4460 35.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 14.2320 34.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 14.3920 33.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9670 14.4970 33.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7030 14.6100 33.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5560 14.7340 34.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6530 14.7560 35.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8930 14.6570 36.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0400 14.5230 35.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 14.8000 36.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2390 13.5360 37.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8820 12.2800 39.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9680 11.4690 39.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 13.2500 38.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 11.6540 38.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3100 12.6980 37.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 12.2490 41.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4870 12.2170 42.9860 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8010 13.3250 41.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6650 11.4800 42.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7150 12.5860 44.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1590 12.5140 47.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8850 12.9310 48.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1030 12.6410 46.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6240 13.3600 48.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 12.3200 45.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 13.2050 47.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8470 13.4700 46.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 13.1550 45.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4690 11.9820 47.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 11.5560 42.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 14.4890 32.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 15.7950 31.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9550 15.5600 31.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 9 1 1 0 10 1 1 0 11 10 1 0 13 12 2 0 14 11 2 0 14 12 1 0 15 13 1 0 16 11 1 0 16 15 2 0 17 12 1 0 19 18 1 0 19 17 1 0 20 18 1 0 20 17 1 0 21 18 1 0 23 22 1 0 24 22 1 0 25 23 2 0 26 24 2 0 26 21 1 0 27 25 1 0 27 24 1 0 28 27 2 0 29 28 1 0 29 21 2 0 30 22 1 0 18 31 1 1 32 3 1 0 33 32 1 0 34 33 1 0 M CHG 1 34 1 M END > (58) Cn1ncc2ccc(C3(O)CN(c4cccc(Cn5cc(CC[NH3+])c6ccccc65)c4)C3)cc21 > (58) -10.200 $$$$ 41_9GIO_II2608301057166807358781a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.2980 14.0670 39.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 13.1820 40.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5870 12.8030 42.9630 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3640 13.7950 41.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4800 13.0000 41.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 13.3560 44.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 16.2590 46.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 16.2360 48.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 15.0760 46.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6730 15.0180 48.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6480 14.6620 44.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7530 14.2460 47.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3630 12.9580 46.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6310 12.5420 45.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 17.4610 46.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 11.4200 42.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 13.4530 38.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5560 12.6870 37.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7830 11.2760 37.7400 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4830 13.1580 36.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 12.9670 35.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4030 13.8970 35.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 13.6070 34.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2000 14.1120 36.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5240 14.4470 34.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1660 13.5480 33.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7650 14.3210 33.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1250 14.8160 35.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4000 15.1490 33.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2850 14.1540 32.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 14.8930 32.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2230 15.3290 34.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2270 14.8010 31.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1930 13.0270 34.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 17 1 1 0 18 17 1 0 18 19 1 6 20 18 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 22 1 0 26 23 2 0 27 25 1 0 27 23 1 0 28 24 1 0 29 25 2 0 30 26 1 0 31 27 2 0 32 29 1 0 32 28 2 0 33 31 1 0 33 30 2 0 34 26 1 0 M CHG 2 2 1 34 -1 M END > (59) Cn1ncc2ccc(C3(O)C[NH+](CCC(O)c4cc5c([O-])cccc5c5ccccc45)C3)cc21 > (59) -10.400 $$$$ 41_9GIO_II2608301057166807360846a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 26.0330 12.5580 38.0090 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9480 12.9590 39.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3870 13.1230 39.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1120 12.0830 40.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9710 11.3340 39.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6360 10.3420 40.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 10.0710 41.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6560 10.8510 42.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2640 10.9060 43.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3230 11.9740 43.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1480 12.5480 42.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9560 11.8440 41.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4290 13.2480 38.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9360 13.2210 37.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3810 14.7360 33.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2060 15.2250 33.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3280 14.2380 34.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3790 15.0340 34.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2950 13.6520 35.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0140 14.4260 35.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6360 14.0220 36.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6010 13.4360 37.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5420 14.7770 32.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 11.1170 37.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 12.4520 44.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5420 13.3620 44.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 12.0140 45.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 13.8260 45.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 12.4770 47.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2080 13.3830 46.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 9 1 0 11 10 2 0 12 11 1 0 12 8 1 0 12 4 1 0 13 1 1 0 13 3 1 0 14 1 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 1 24 1 1 25 10 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 M END > (60) Cn1ncc2ccc(C3(O)CN(c4ncnc5cc(-c6ccccc6)nn45)C3)cc21 > (60) -10.200 $$$$ 41_9GIO_II2608301057166807361727a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 28.7140 12.0770 40.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3090 13.1250 41.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0180 11.8590 39.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 13.1370 39.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 12.6160 37.7540 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0460 13.1780 39.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5240 13.1760 37.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0020 13.2890 36.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 14.7990 33.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3940 15.2630 32.8270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4680 14.2990 34.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5370 15.0910 33.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4050 13.7090 35.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1420 14.4960 34.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7240 14.1090 36.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6580 13.5230 37.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7360 14.8510 32.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 11.1580 37.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 10.8970 41.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1510 10.6350 42.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6150 11.6920 43.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4090 12.2460 43.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3530 12.2140 43.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6850 13.1460 44.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1870 11.9870 42.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4260 13.1520 44.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0670 12.7560 42.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2960 13.9120 44.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1170 13.7030 43.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 6 5 1 0 6 4 1 0 7 5 1 0 7 4 1 0 8 5 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 5 18 1 1 19 1 1 0 20 19 1 0 21 20 1 0 22 21 1 0 23 21 1 0 24 22 2 0 25 23 1 0 26 23 2 0 26 24 1 0 27 25 2 0 28 26 1 0 29 27 1 0 29 28 2 0 M CHG 1 4 1 M END > (61) Cn1ncc2ccc(C3(O)C[NH+](OC(=O)CCn4nnc5ccccc54)C3)cc21 > (61) -10.400 $$$$ 41_9GIO_II2608301057166807367651a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.5250 14.1890 40.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 14.1020 39.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 12.6310 38.2990 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3670 13.4390 38.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7160 12.9600 39.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0280 13.2540 37.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 14.7300 33.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6240 15.1390 33.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6060 14.2300 35.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7030 14.9250 34.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5050 13.6950 35.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2480 14.3590 35.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7570 13.9580 36.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6520 13.4230 37.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 14.8510 33.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2710 11.2140 38.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2910 12.9850 41.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0740 13.4150 43.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0620 12.4900 44.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 14.7330 43.5280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 12.9400 45.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7120 15.1940 44.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 14.3300 45.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5520 16.5080 44.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 14.9120 47.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 17.0490 46.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3060 16.2850 47.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8490 11.9550 46.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6400 11.4090 47.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0460 11.5380 47.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 10.4720 48.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0330 10.6000 48.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8240 10.0680 48.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1900 18.4350 46.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 17 1 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 25 2 0 27 26 1 0 28 21 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 31 2 0 33 32 1 0 34 26 1 0 M CHG 1 2 1 M END > (62) Cn1ncc2ccc(C3(O)C[NH+](CCc4cc(-c5ccccc5)c5ccc(N)nc5n4)C3)cc21 > (62) -11.300 $$$$ 41_9GIO_II2608301057166807383046a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.2630 12.7660 35.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 11.5440 36.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2650 11.3010 34.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8850 10.1470 34.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3390 10.1420 32.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2230 11.2730 32.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5480 12.4080 32.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 12.4000 33.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 13.3170 34.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6280 13.4440 36.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 12.4950 38.8460 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6020 12.7310 37.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 13.7180 38.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 12.7090 40.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 12.7460 43.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2560 13.0140 45.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4920 12.7920 42.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0800 13.2080 44.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 12.5960 41.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1580 13.0850 43.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2630 13.1800 41.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7500 12.9840 40.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4780 12.4560 44.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 11.2410 38.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 14.6570 34.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5620 14.7420 33.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1260 14.4320 32.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6070 15.1110 34.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7730 14.5010 32.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2530 15.1810 34.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8360 14.8760 33.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5810 11.1930 30.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 8 3 1 0 9 8 1 0 9 1 1 0 10 1 1 0 12 10 1 0 12 11 1 0 13 10 1 0 13 11 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 17 1 0 20 18 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 1 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 6 1 0 M END > (63) Cn1ncc2ccc(C3(O)CN(c4nc5ccc(N)cc5n4Cc4ccccc4)C3)cc21 > (63) -10.100 $$$$ 41_9GIO_II2608301057166807385430a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 25.5650 12.7380 38.2310 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9770 12.9220 39.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 13.1360 40.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 13.5980 38.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7570 13.3890 37.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0710 14.7780 33.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0520 15.2860 32.7900 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 14.3330 34.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9960 15.1310 33.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4270 13.7620 35.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3310 14.5450 34.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6390 14.1650 35.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3610 13.5910 37.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 14.7560 32.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 11.3650 37.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7230 13.6950 41.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 14.7800 41.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2780 13.0350 42.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 15.3460 42.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 13.6180 43.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5110 12.0710 42.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5550 14.7570 43.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7930 16.5390 42.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3340 17.7130 43.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0820 16.5490 42.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1660 18.8290 43.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 17.6190 42.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4330 18.7340 42.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 13.0320 45.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1700 12.0210 45.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 13.4240 45.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 11.4330 46.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 12.8360 47.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6620 11.8410 47.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 16 3 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 1 0 21 18 2 0 22 20 1 0 22 19 2 0 23 19 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 20 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (64) Cn1ncc2ccc(C3(O)CN(c4cc(-c5cccnc5)cn(-c5ccccc5)c4=O)C3)cc21 > (64) -10.300 $$$$ 41_9GIO_II2608301057166807399997a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.4150 14.3300 40.6040 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5790 14.0230 39.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7590 12.6360 37.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1550 13.3380 38.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5440 12.9790 39.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8520 13.3530 36.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9650 14.7690 33.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9270 15.3530 32.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 14.3290 34.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9330 15.2620 33.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4440 13.7000 35.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3330 14.6360 34.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7230 14.2970 36.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4860 13.6600 37.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2340 14.6760 32.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8630 11.2030 37.7200 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 12.9650 41.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4550 12.9470 42.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 12.2980 43.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4870 11.8490 42.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 12.2010 44.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9870 13.1220 45.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6840 10.8890 45.6880 S 0 0 0 0 0 0 0 0 0 0 0 0 26.8530 12.7730 46.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 11.5830 47.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3200 13.4690 48.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8970 11.0140 48.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 12.9210 49.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 11.7240 49.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 15.3370 40.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8430 16.1050 41.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9890 14.6650 40.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3040 16.4620 39.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8860 17.6420 40.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 1 17 1 6 18 17 1 0 19 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 27 2 0 29 28 1 0 30 1 1 0 30 31 1 1 32 30 1 0 33 30 1 0 34 33 1 0 M CHG 1 2 1 M END > (65) Cn1ncc2ccc(C3(O)C[NH+](C(CNC(=O)c4nc5cccnc5s4)C(C)(C)CO)C3)cc21 > (65) -10.000 $$$$ 41_9GIO_II2608301057166807403794a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.8320 9.3090 38.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1440 10.0350 40.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2100 11.0050 39.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 11.5400 40.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 12.5380 41.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 12.8140 42.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 12.1840 43.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0000 11.2000 43.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 10.8660 41.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2590 9.9230 41.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1460 8.9950 42.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 13.2670 40.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 13.5250 38.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 12.8030 39.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4740 12.7030 38.1750 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8650 11.3450 37.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 13.4090 36.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3640 13.8320 37.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3380 13.6730 35.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6510 14.4700 36.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6180 14.3070 34.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2970 14.7070 34.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 14.6740 33.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9520 15.3000 33.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9600 15.2870 32.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 14.4690 32.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 12.6020 44.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5240 13.3830 45.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3290 12.2050 45.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1180 13.7810 46.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 12.5490 47.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8170 13.3920 47.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 12.1870 48.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 9 4 1 0 10 9 1 0 10 2 2 0 11 10 1 0 12 5 1 0 13 12 1 0 14 12 1 0 15 14 1 0 15 13 1 0 15 16 1 6 17 15 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 23 21 1 0 24 22 1 0 25 24 2 0 25 23 1 0 26 23 1 0 27 7 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 1 0 32 31 1 0 32 30 2 0 33 31 2 0 M END > (66) Cc1[nH]c2c(N3CC(O)(c4ccc5cnn(C)c5c4)C3)nc(-c3cccc(=O)[nH]3)cc2c1C > (66) -10.100 $$$$ 41_9GIO_II260830105716680740611a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1660 14.5330 42.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1870 14.3710 41.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 13.3300 41.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 12.7400 42.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 13.4840 43.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 15.6920 43.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1130 17.9590 44.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 17.6800 44.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7660 17.1170 43.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1310 16.5570 44.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1130 15.9960 43.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7990 19.1820 45.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4240 13.1740 44.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4380 13.7220 45.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3760 12.3550 45.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4250 13.4190 47.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3870 12.0380 46.8440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4090 12.5780 47.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 12.8490 40.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6100 13.4370 38.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8060 12.6680 39.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4990 12.6160 38.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9170 11.2770 37.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 13.3480 36.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3790 13.7290 36.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3760 13.6110 35.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6760 14.3730 35.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6700 14.2550 34.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3420 14.6410 34.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0230 14.6370 33.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 23.0140 15.2440 33.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0360 15.2500 32.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 14.4460 32.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 8 7 2 0 9 7 1 0 10 6 2 0 10 8 1 0 11 6 1 0 11 9 2 0 12 7 1 0 13 5 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 2 0 18 16 2 0 18 17 1 0 19 3 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 20 1 0 22 23 1 6 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M END > (67) Cc1ccc(-n2nc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)cc2-c2cccnc2)cc1 > (67) -10.300 $$$$ 41_9GIO_II2608301057166807406261a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.5960 12.6160 42.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 11.6060 43.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8580 12.0580 42.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8060 12.8210 41.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5120 13.6180 41.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6210 13.2530 43.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4900 13.6480 43.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 14.3290 44.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3340 13.0760 42.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2610 14.4180 45.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1560 13.8630 44.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 23.1300 13.5230 43.6350 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7360 12.9480 42.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 15.0620 46.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6890 15.2790 47.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9420 14.1660 40.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2940 13.1110 39.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8090 13.2000 39.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 13.4720 38.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 12.7550 37.9310 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0360 11.3090 37.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 13.3920 36.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5450 13.6550 37.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2620 13.6860 35.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6120 14.2210 36.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3240 14.2540 34.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0170 14.5280 35.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3900 14.6370 33.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 22.4060 15.0800 33.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2440 15.1570 32.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 25.5200 14.5220 32.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 1 1 0 8 7 2 0 9 6 2 0 9 7 1 0 10 8 1 0 11 6 1 0 11 10 2 0 12 7 1 0 13 12 1 0 14 10 1 0 15 14 1 0 5 16 1 6 17 16 1 0 18 17 1 0 19 17 1 0 20 18 1 0 20 19 1 0 20 21 1 1 22 20 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 26 1 0 29 27 1 0 30 29 2 0 30 28 1 0 31 28 1 0 M CHG 2 1 1 17 1 M END > (68) COc1cc(OC)nc([NH+]2CCCC2C[NH+]2CC(O)(c3ccc4cnn(C)c4c3)C2)n1 > (68) -10.000 $$$$ 41_9GIO_II2608301057166807409112a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.7000 13.7240 41.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6030 14.7570 41.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 15.0190 42.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0940 14.1870 43.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 14.0860 44.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 13.1080 45.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 12.9620 47.0320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25.4250 12.2500 44.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5400 12.3550 43.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 13.3400 42.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2480 13.1840 40.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4040 12.7880 38.1800 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6320 13.6020 38.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 13.0200 39.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 13.4470 36.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 14.7870 33.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6050 15.2720 32.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3670 14.3600 34.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6050 15.1760 33.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 13.7880 35.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0110 14.6170 34.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3960 14.3070 36.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1740 13.7370 37.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 14.7480 32.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7010 11.3920 37.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7590 16.3460 43.1130 S 0 0 1 0 0 6 0 0 0 0 0 0 29.2950 15.9530 44.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 29.6130 16.7210 42.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5600 17.6300 43.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7010 17.5810 44.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4740 18.6720 42.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 18.5970 44.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5350 19.6850 42.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6850 19.6480 43.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 6 2 0 9 8 1 0 10 9 2 0 10 4 1 0 10 1 1 0 11 1 1 0 13 12 1 0 13 11 1 0 14 12 1 0 14 11 1 0 15 12 1 0 17 16 1 0 18 16 1 0 19 17 2 0 20 18 2 0 20 15 1 0 21 19 1 0 21 18 1 0 22 21 2 0 23 22 1 0 23 15 2 0 24 16 1 0 12 25 1 6 26 3 1 6 27 26 2 0 28 26 2 0 29 26 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (69) Cn1ncc2ccc(C3(O)CN(c4cn(S(=O)(=O)c5ccccc5)c5cc(Cl)ccc45)C3)cc21 > (69) -10.000 $$$$ 41_9GIO_II2608301057166807410921a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.8680 14.2050 37.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7950 13.1060 37.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5980 13.3830 38.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 14.5950 38.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 15.0930 37.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 14.4150 35.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 14.5560 34.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 14.7350 33.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6750 14.7200 34.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 14.5160 35.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3750 14.8580 33.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6340 14.4590 36.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2360 15.1410 34.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3230 14.2450 35.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 14.5420 34.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1510 16.3970 37.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4200 17.5220 37.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4920 17.3330 39.3600 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7710 12.3920 39.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 12.1130 40.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 11.3470 41.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 13.2720 41.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5550 12.2510 42.5960 C 0 0 1 0 0 0 0 0 0 0 0 0 24.2050 11.7340 42.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7920 12.6430 44.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8430 13.3790 44.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 12.2260 44.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0360 13.7310 46.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1500 12.5820 46.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 13.3260 46.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 12.3280 47.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 13.4650 48.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9480 12.8650 48.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3590 11.5600 46.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 1 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 2 0 11 9 1 0 12 10 1 0 13 11 1 0 14 13 1 0 14 12 1 0 15 7 1 0 16 5 1 0 17 16 1 0 18 17 1 0 19 3 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 1 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 1 20 1 M END > (70) Cn1nc2c(c1-c1nc(C[NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)nn1CCO)CCCC2 > (70) -10.100 $$$$ 41_9GIO_II2608301057166807411316a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.4230 14.7460 42.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1740 14.6220 41.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 13.3700 41.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 12.7330 42.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 13.6010 43.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1770 15.8100 43.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3140 16.8370 44.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6350 17.8170 44.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5760 15.8280 43.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2430 17.7950 44.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5160 16.7930 44.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.8200 16.8450 43.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4290 17.8820 44.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 13.2420 44.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4640 12.2330 45.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 13.9520 45.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2650 11.9220 46.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5830 13.6380 46.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 12.6200 47.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 12.8690 40.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 12.7450 39.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 13.3710 38.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4300 12.5850 38.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7470 11.2070 37.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 13.3140 36.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3070 13.7200 37.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2970 13.5520 35.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6120 14.3630 36.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5980 14.1940 34.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2780 14.6040 34.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9520 14.5480 33.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9570 15.1980 33.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9740 15.1750 32.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2290 14.3200 32.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 1 1 0 8 7 2 0 9 6 2 0 9 7 1 0 10 8 1 0 11 6 1 0 11 10 2 0 12 7 1 0 13 12 1 0 14 5 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 3 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 6 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M END > (71) CCc1cccc(-c2cc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)nn2-c2ccccc2)c1 > (71) -10.000 $$$$ 41_9GIO_II2608301057166807415546a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.6800 13.6600 40.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7600 14.5120 40.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5030 15.1020 41.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1430 14.8300 42.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0780 14.0070 43.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3420 13.4270 42.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 13.0850 39.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7300 12.6600 37.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1330 13.3190 38.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5080 13.0640 39.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 13.3600 36.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5840 14.8510 33.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4730 15.3650 32.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3870 14.3690 34.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5410 15.2060 33.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2490 13.7640 35.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0440 14.5920 34.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5270 14.2040 36.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3880 13.6000 37.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 14.8480 32.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7980 11.2090 37.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8120 13.8240 44.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3030 12.6960 45.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 11.6550 44.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0850 12.8450 46.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 11.5470 47.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 11.0200 47.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9790 10.6120 47.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 9.8190 48.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3670 10.5750 47.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3970 9.5520 48.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 9.4890 47.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 8.4560 48.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5080 8.4460 48.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 5 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 31 29 1 0 31 28 2 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 M END > (72) Cn1ncc2ccc(C3(O)CN(c4cncc(NC(=O)Cc5c[nH]c6ccccc56)c4)C3)cc21 > (72) -10.100 $$$$ 41_9GIO_II2608301057166807436862a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.0090 12.7540 37.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0010 13.4020 39.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4470 13.4500 39.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3860 14.0410 40.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5340 14.2540 39.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5040 13.2150 37.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9790 13.4000 36.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5090 14.7730 33.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3430 15.2280 32.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4230 14.3190 34.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4860 15.0630 33.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3710 13.7690 35.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0940 14.5030 35.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6760 14.1280 36.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6210 13.5820 37.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6920 14.7940 32.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 11.3050 38.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8980 14.4110 41.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3730 13.3970 42.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5580 13.5080 43.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0110 14.4940 44.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 13.2820 43.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5060 14.1430 46.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5100 12.7320 42.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3710 13.5640 44.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 14.0720 46.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1250 12.5140 42.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 13.3520 44.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3330 14.3660 47.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3610 12.8300 43.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 1 18 4 1 0 19 18 1 0 20 19 1 0 21 20 1 0 22 20 1 0 23 21 1 0 24 22 1 0 25 22 2 0 26 25 1 0 26 23 1 0 27 24 2 0 28 25 1 0 29 26 2 0 30 27 1 0 30 28 2 0 M END > (73) Cn1ncc2ccc(C3(O)CN(C(=O)CCN4CCC(=O)c5ccccc54)C3)cc21 > (73) -10.500 $$$$ 41_9GIO_II2608301057166807439099a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 27.2490 13.3540 40.8120 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8430 12.6170 39.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8290 12.5590 37.6780 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4040 12.5510 39.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0750 13.3390 38.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8380 13.3300 36.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5080 14.8520 33.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3780 15.3910 32.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3820 14.3670 34.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5210 15.3170 33.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2680 13.7010 35.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0820 14.6850 34.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6450 14.3560 36.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5280 13.6950 37.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 14.8190 32.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 11.2270 37.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 12.3820 41.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 12.9030 43.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7270 12.4460 43.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 13.8980 43.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8510 12.9030 44.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5730 14.3520 44.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2790 13.8450 45.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6540 14.0680 40.7740 C 0 0 2 0 0 0 0 0 0 0 0 0 29.5210 13.4360 41.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 15.6200 40.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 27.8810 16.3040 41.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 16.4630 39.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 17.7770 41.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5860 17.8850 40.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 6 1 17 1 1 18 17 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 1 1 0 24 25 1 1 26 24 1 0 26 27 1 1 28 26 1 0 29 27 1 0 30 29 1 0 30 28 1 0 M CHG 2 2 1 28 1 M END > (74) Cn1ncc2ccc(C3(O)C[NH+](C(Cc4ccccc4)C(O)C4CCC[NH2+]4)C3)cc21 > (74) -10.000 $$$$ 41_9GIO_II2608301057166807441114a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 25.7290 12.6030 38.0830 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0060 13.3530 38.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6570 12.9760 39.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2670 12.8210 39.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8540 13.3350 36.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9290 14.8690 33.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8650 15.4060 32.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6470 14.3760 34.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8780 15.2710 33.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4370 13.7380 35.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2970 14.6390 34.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6990 14.2670 36.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4870 13.6310 37.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 14.8490 32.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 11.2090 37.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3930 11.9470 40.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 11.2580 39.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2000 11.6850 41.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0870 10.2860 40.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 10.6830 42.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9290 9.9880 41.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 12.4030 42.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5280 13.6490 43.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 11.8610 43.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5990 14.3310 44.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0150 12.5420 43.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3430 13.7760 44.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7970 8.9270 42.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7850 9.1900 43.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6600 7.5940 41.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6030 8.1720 43.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4780 6.5750 42.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4510 6.8660 43.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 16 3 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 18 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 21 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M END > (75) Cn1ncc2ccc(C3(O)CN(c4nnc(-c5ccccc5)cc4-c4ccccc4)C3)cc21 > (75) -10.100 $$$$ 41_9GIO_II2608301057166807449629a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.7380 12.3820 42.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8960 12.0320 42.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9060 12.0760 44.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 12.4640 45.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6250 12.8570 44.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6100 12.8190 42.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 12.2050 40.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 13.3450 40.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 12.7920 38.1370 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6830 12.9170 39.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 13.6570 38.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 13.4710 36.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9940 14.6010 33.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0220 15.1820 32.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 14.2740 34.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9760 15.2000 33.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2960 13.6850 35.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2770 14.6500 34.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5790 14.4250 35.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2550 13.8350 36.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 14.4020 32.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7920 11.4340 37.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 12.4490 46.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 11.4710 47.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4770 13.3680 47.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8910 11.3920 48.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4050 13.2610 48.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 12.2840 49.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 14.4220 46.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6440 14.4710 46.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7990 15.5440 46.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9660 15.6540 46.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8340 16.3320 45.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 8 7 1 0 10 9 1 0 10 8 1 0 11 9 1 0 11 8 1 0 12 9 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 12 1 0 18 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 9 22 1 6 23 4 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 25 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 M CHG 1 8 1 M END > (76) Cn1ncc2ccc(C3(O)C[NH+](Cc4ccc(-c5ccccc5-c5ncc[nH]5)cc4)C3)cc21 > (76) -10.300 $$$$ 41_9GIO_II2608301057166807466192a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.8080 12.3510 40.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4960 11.1670 40.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9960 10.8130 41.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 11.7940 42.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 12.7350 42.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 13.1300 39.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 12.7100 38.0580 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6100 13.4710 38.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 12.9490 39.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 13.4100 36.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 14.7380 33.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9020 15.3040 32.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5380 14.3300 34.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8610 15.2370 33.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2500 13.7180 35.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1880 14.6430 34.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5050 14.3300 35.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2140 13.7160 36.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 14.6190 32.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6210 11.3050 37.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8860 11.9310 44.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0740 11.4490 44.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9550 12.5660 45.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3220 11.5950 46.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1860 12.7060 46.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 12.2170 47.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 13.4310 47.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6240 12.3630 48.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 13.2030 48.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7240 12.8330 49.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 12.8770 50.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 14.9470 47.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 12.9710 47.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 4 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 29 1 0 30 28 1 0 31 30 2 0 27 32 1 1 33 27 1 0 M END > (77) Cn1ncc2ccc(C3(O)CN(c4ccc(-c5ccc6c(c5)C(C)(C)OC(=O)N6)[nH]4)C3)cc21 > (77) -10.000 $$$$ 41_9GIO_II2608301057166807470443a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.0810 13.3460 39.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1840 13.2080 38.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 12.7090 37.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6090 13.3500 39.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 12.1480 40.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 12.5070 41.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 12.1980 42.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3650 12.6600 43.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7750 13.1600 42.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 13.2550 43.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5650 11.5340 42.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 12.5510 45.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 11.5510 46.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6440 13.4340 45.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 11.4420 47.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9920 13.3250 46.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 12.3310 47.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5200 13.9250 44.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7560 15.3030 44.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2060 13.1770 45.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6730 15.9160 45.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1230 13.7900 46.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3570 15.1590 46.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5620 11.2530 37.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 13.3640 36.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3880 13.6700 37.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2500 13.7000 35.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5420 14.2500 36.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3980 14.2820 34.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0610 14.5520 34.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5960 14.7060 33.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5610 15.1150 33.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4900 15.1990 32.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 14.6510 32.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 6 2 0 10 9 1 0 10 8 2 0 11 7 1 0 12 8 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 16 1 0 17 15 2 0 18 10 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 3 24 1 1 25 3 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 1 1 1 M END > (78) Cn1c(C[NH+]2CC(O)(c3ccc4cnn(C)c4c3)C2)nc(-c2ccccc2)c1-c1ccccc1 > (78) -10.100 $$$$ 41_9GIO_II2608301057166807471656a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 24.4460 13.1250 41.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3930 13.0080 42.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 13.4570 43.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4720 13.8000 43.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 23.2820 13.5880 41.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 12.7770 40.2260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 12.6960 38.1600 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4540 13.5590 39.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6770 12.4970 39.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3500 13.4720 36.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4530 14.6230 33.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 15.3040 32.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 14.3190 34.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5290 15.4520 33.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2450 13.6350 35.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5500 14.8610 34.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6510 14.7320 35.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0670 14.0470 36.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 14.2800 33.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5140 11.4800 37.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1060 13.5910 45.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8810 12.5100 45.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 14.7520 45.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2060 12.5960 47.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 14.8460 46.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7620 13.7650 47.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 15.8380 44.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 16.9770 45.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6160 18.1050 45.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 17.0650 45.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 19.3110 45.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 18.2720 46.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3250 19.3930 46.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 3 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 23 1 0 28 27 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 31 2 0 33 32 1 0 M END > (79) Cn1ncc2ccc(C3(O)CN(c4cc(-c5ccccc5Oc5ccccc5)on4)C3)cc21 > (79) -10.200 $$$$ 41_9GIO_II2608301057166807475606a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.5630 15.3510 42.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2710 14.7520 43.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5870 13.5330 43.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2140 12.9650 42.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 13.6170 41.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 14.7880 41.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 16.6340 42.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7260 19.0800 42.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1480 18.0780 43.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5710 18.8700 41.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4400 16.8750 43.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8650 17.6640 41.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4620 20.3850 42.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 12.8720 45.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0960 13.1850 45.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 11.9070 45.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7940 12.5570 46.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 11.2780 46.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6630 11.6040 47.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 13.0440 40.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 12.8880 39.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6050 13.5280 38.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4310 12.7130 38.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7740 11.3320 37.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 13.4000 36.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2810 13.7210 37.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3060 13.6840 35.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5690 14.3260 36.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5920 14.2870 34.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2460 14.6140 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9510 14.6740 33.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9140 15.1930 33.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9500 15.2380 32.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 14.5340 32.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 2 0 10 8 1 0 11 9 1 0 11 7 2 0 12 10 2 0 12 7 1 0 13 8 1 0 14 3 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 5 1 0 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 6 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M END > (80) Cc1ccc(-c2cc(-c3ccccc3)cc(N3CC(O)(c4ccc5cnn(C)c5c4)C3)n2)cc1 > (80) -10.800 $$$$ 41_9GIO_II2608301057166807479740a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.5360 13.3900 41.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 12.8130 42.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 13.1640 43.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 14.1870 44.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6590 14.8010 45.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 15.7130 44.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6820 15.7280 43.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 14.7950 42.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5270 14.3960 41.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1570 12.9170 40.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4600 12.6450 38.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6600 13.3980 38.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8150 12.8280 39.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 13.3770 37.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1450 14.7330 33.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 15.3120 32.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 14.3210 34.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1150 15.2860 33.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4170 13.6800 35.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4050 14.6840 34.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7000 14.4130 36.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 13.7740 37.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 14.5920 32.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7470 11.2550 37.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5730 12.6030 45.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 13.4930 46.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 12.9390 47.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 13.7970 48.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 11.5530 47.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 13.2780 49.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5180 11.0340 48.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 11.9000 49.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7620 11.2630 51.2210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 4 1 0 8 7 2 0 9 1 2 0 9 8 1 0 10 1 1 0 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 3 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 32 1 0 M END > (81) Cn1ncc2ccc(C3(O)CN(c4cc(NCc5ccc(Cl)cc5)c5c[nH]nc5c4)C3)cc21 > (81) -10.000 $$$$ 41_9GIO_II2608301057166807510999a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.7120 12.8040 41.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 12.0530 40.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4820 11.4570 41.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 11.5050 43.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 12.2540 43.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 12.9180 42.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3080 13.5850 43.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4610 13.3160 44.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5600 12.5270 44.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 13.4070 40.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3200 12.8480 38.1130 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4970 13.7060 38.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 13.0540 39.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5160 13.4760 36.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7780 14.6910 33.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7550 15.1880 32.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4280 14.3120 34.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7170 15.1110 33.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1640 13.7650 35.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0680 14.5760 34.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3980 14.2800 35.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1310 13.7340 36.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 14.6040 32.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6830 11.4640 37.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 12.0760 45.8700 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8420 11.9080 46.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 12.9520 46.4090 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8430 12.9560 47.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3870 12.6850 47.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1600 12.9950 48.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3570 12.6290 45.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 0 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 30 28 1 0 30 29 1 0 27 31 1 6 M END > (82) Cn1ncc2ccc(C3(O)CN(c4ncnc5c4ncn5C4CCCCC4O)C3)cc21 > (82) -10.000 $$$$ 41_9GIO_II2608301057166807536677a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 26.7170 13.4230 37.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8300 13.1300 38.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4900 12.7110 41.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0980 12.6870 41.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 12.9380 40.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5710 12.8880 39.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4340 13.1150 38.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 12.9680 40.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8650 12.4960 42.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 13.5280 44.4120 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8710 12.2680 43.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5220 13.5210 43.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7480 13.3140 45.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 14.9360 49.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3770 14.3320 50.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 14.1340 48.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 13.1080 50.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 14.3560 46.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 12.9200 48.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8260 11.8780 47.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4960 12.0960 46.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6350 16.3070 48.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4630 14.6820 44.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 14.8940 37.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0570 15.5170 38.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5800 15.3290 36.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 14.1770 35.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6740 14.4790 34.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4800 14.7580 33.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5740 14.5200 35.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2070 15.0630 32.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3020 14.8260 35.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1190 15.0970 33.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 5 2 2 0 6 4 1 0 7 6 2 0 7 2 1 0 8 5 1 0 9 3 1 0 11 9 1 0 11 10 1 0 12 9 1 0 12 10 1 0 13 10 1 0 15 14 1 0 16 14 1 0 17 15 2 0 18 16 2 0 18 13 1 0 19 16 1 0 19 17 1 0 20 19 2 0 21 20 1 0 21 13 2 0 22 14 1 0 10 23 1 1 24 1 1 0 25 24 1 0 26 24 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M CHG 2 8 -1 24 1 M END > (83) Cn1ncc2ccc(C3(O)CN(c4cccc(C[NH+](C)CCc5ccccc5)c4[O-])C3)cc21 > (83) -10.600 $$$$ 41_9GIO_II2608301057166807539068a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 26.6690 14.0740 41.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 13.1510 40.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4660 12.8340 38.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7210 13.6250 38.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9130 13.1370 39.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 13.5030 37.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2300 14.8370 33.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2590 15.3840 32.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 14.4200 34.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1680 15.2780 33.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4620 13.8340 35.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4370 14.6890 34.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6890 14.3500 35.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3430 13.7600 37.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 14.7610 33.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7430 11.4200 38.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3410 13.4780 42.6240 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3910 14.3420 43.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 13.2890 43.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9730 13.4960 43.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 12.8990 45.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0480 13.3140 44.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 12.6950 46.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4760 12.9160 45.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2830 12.2610 47.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 10.8910 47.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 13.1570 48.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 10.4290 48.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9370 12.6920 49.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1380 11.3290 49.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 14.8680 48.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 6 17 1 1 0 17 18 1 1 19 17 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 M CHG 1 2 1 M END > (84) Cn1ncc2ccc(C3(O)C[NH+](CC(O)c4cccc(-c5ccccc5Cl)c4)C3)cc21 > (84) -11.500 $$$$ 41_9GIO_II2608301057166807545439a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5790 14.8230 40.4610 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6970 13.7820 40.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7950 13.2060 42.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4680 13.0860 42.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2870 13.5010 42.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1700 14.1610 40.8340 C 0 0 2 0 0 0 0 0 0 0 0 0 28.8700 16.0450 41.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6960 16.7610 41.9970 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9900 17.0050 43.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4920 18.0750 41.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 13.1530 39.8000 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2800 13.1750 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9590 13.5860 38.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6240 12.8200 38.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8440 11.3950 37.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 13.4750 36.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3640 13.7280 37.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3270 13.8020 35.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5820 14.3170 36.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 14.3900 34.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1860 14.6580 34.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 14.8020 33.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7620 15.2390 33.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7520 15.3430 32.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0620 14.6960 32.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 13.3520 43.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 12.3220 42.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7870 14.2370 44.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9770 12.1910 43.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6100 14.1020 44.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7150 13.0840 44.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5870 12.9650 45.2200 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 6 1 1 0 1 7 1 1 8 7 1 0 8 9 1 1 10 8 1 0 6 11 1 6 12 11 1 0 13 11 1 0 14 13 1 0 14 12 1 0 14 15 1 1 16 14 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 20 1 0 23 21 1 0 24 23 2 0 24 22 1 0 25 22 1 0 26 5 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 31 1 0 M CHG 2 7 1 11 1 M END > (85) CC(C)[NH2+]C1CCC=C(c2ccc(F)cc2)C1[NH+]1CC(O)(c2ccc3cnn(C)c3c2)C1 > (85) -10.000 $$$$ 41_9GIO_II2608301057166807545600a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0240 14.2890 41.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4010 15.5680 40.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 15.8270 42.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5510 14.7490 43.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 13.7610 42.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 13.5180 39.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6840 12.8870 38.2360 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2300 13.2430 39.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 13.7000 38.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7690 13.4810 37.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 14.7960 33.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5810 15.1990 32.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4600 14.3540 34.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6110 15.0110 33.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3100 13.8530 35.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0890 14.4880 34.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5270 14.1110 36.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3740 13.6140 37.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 14.8550 32.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9100 11.4630 38.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8230 14.7040 44.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5410 15.7480 45.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3960 13.6540 45.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7830 15.7080 46.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6890 13.6790 46.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3680 14.7090 47.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2700 12.6070 47.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 11.3740 47.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3670 12.7860 48.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3700 10.3740 48.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 11.7880 49.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 10.5830 49.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 1 1 0 5 4 2 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 1 21 4 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 25 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 M END > (86) Cn1ncc2ccc(C3(O)CN(c4n[nH]c(-c5ccnc(-c6ccccc6)c5)n4)C3)cc21 > (86) -10.000 $$$$ 41_9GIO_II2608301057166807548423a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.4120 13.4360 41.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0230 14.5530 41.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 14.6130 42.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 13.5290 43.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 12.7320 42.3680 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 12.9150 40.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4540 12.6470 38.1350 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8200 12.6990 39.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 13.4900 38.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6330 13.3660 36.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 14.7110 33.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7680 15.2720 32.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4890 14.3000 34.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7720 15.2370 33.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2420 13.6740 35.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1540 14.6440 34.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5340 14.3680 36.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2830 13.7430 37.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 14.5850 32.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 11.3140 37.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 13.0800 44.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 13.4440 45.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 12.2830 45.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5890 13.0180 46.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 11.8470 46.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4810 12.2300 47.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4270 13.3730 47.2070 F 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 11.0140 47.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0020 11.3790 47.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2760 9.8120 48.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8770 10.5670 48.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0990 9.0020 48.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 9.4000 48.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 4 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 24 1 0 28 25 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M END > (87) Cn1ncc2ccc(C3(O)CN(c4nnc(-c5cc(F)cc(-c6cccnc6)c5)o4)C3)cc21 > (87) -11.200 $$$$ 41_9GIO_II2608301057166807554367a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 28.0740 12.1240 40.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 11.0420 39.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1520 10.0860 40.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6040 8.9690 39.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.3030 7.9500 40.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5480 8.0560 41.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 31.4070 6.8090 42.3210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 30.1000 9.1670 42.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4060 10.1840 41.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9880 11.2400 42.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3360 12.2120 41.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3460 13.1510 39.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 12.6230 37.9820 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4330 13.3230 38.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8980 13.0190 39.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9970 13.3040 36.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5800 14.7570 33.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4300 15.2560 32.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4720 14.2870 34.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5630 15.0970 33.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3990 13.7000 35.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1470 14.5000 35.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7170 14.1180 36.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6430 13.5310 37.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7720 14.7560 32.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1410 11.1780 37.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 13.3080 42.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2700 12.9970 43.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 13.0200 43.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 13.4830 44.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0890 12.5880 42.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6180 13.5060 44.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6950 12.6120 42.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9590 13.0700 43.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 10 2 0 11 1 1 0 12 1 1 0 14 13 1 0 14 12 1 0 15 13 1 0 15 12 1 0 16 13 1 0 18 17 1 0 19 17 1 0 20 18 2 0 21 19 2 0 21 16 1 0 22 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 16 2 0 25 17 1 0 13 26 1 1 27 11 1 0 28 27 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (88) Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Cl)cc5nc4OCc4ccccc4)C3)cc21 > (88) -10.700 $$$$ 41_9GIO_II2608301057166807554367b RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 28.4790 11.8120 39.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9050 10.7640 39.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5270 9.7600 39.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9980 8.6750 39.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6450 7.6090 39.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 7.6350 41.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6140 6.3300 41.8230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 30.3510 8.7130 41.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7080 9.7770 41.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2680 10.7990 41.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 11.8180 41.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8030 12.8870 39.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 12.4480 37.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6930 12.9470 37.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3550 12.9620 39.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1260 13.2050 36.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5450 14.8650 33.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3790 15.4100 33.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5000 14.3210 34.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5660 15.2040 34.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4640 13.6700 35.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2010 14.5330 35.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8350 14.0830 36.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7980 13.4310 37.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 14.8940 32.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0840 10.9930 37.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 12.8840 41.9760 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8590 12.5790 43.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 12.8320 43.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 13.1540 44.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4350 12.7590 42.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 13.3920 45.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0900 12.9960 42.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7010 13.3110 44.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 7 6 1 0 8 6 1 0 9 8 2 0 9 3 1 0 10 9 1 0 11 10 2 0 11 1 1 0 12 1 1 0 14 13 1 0 14 12 1 0 15 13 1 0 15 12 1 0 16 13 1 0 18 17 1 0 19 17 1 0 20 18 2 0 21 19 2 0 21 16 1 0 22 20 1 0 22 19 1 0 23 22 2 0 24 23 1 0 24 16 2 0 25 17 1 0 13 26 1 1 27 11 1 0 28 27 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (89) Cn1ncc2ccc(C3(O)CN(c4nc5ccc(Cl)cc5nc4OCc4ccccc4)C3)cc21 > (89) -10.600 $$$$ 41_9GIO_II260830105716680756384a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 28.4590 13.3900 40.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6130 14.1170 40.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1900 14.5320 41.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3740 14.0720 42.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 13.3620 41.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6050 12.8240 39.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 12.4760 38.1970 C 0 0 2 0 0 0 0 0 0 0 0 0 26.1730 12.9360 39.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 13.0610 38.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1580 13.1960 37.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7180 14.8460 33.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5630 15.3660 33.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 14.2960 35.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6980 15.1220 34.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5610 13.6700 35.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2930 14.4610 35.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8640 13.9810 36.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8000 13.3560 37.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 14.9110 33.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 11.0280 38.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 14.2420 43.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3820 14.9170 44.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 16.2580 44.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1840 14.2150 44.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 16.8820 45.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0880 14.8490 45.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 16.1760 45.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 14.0820 45.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3600 13.5390 44.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 12.3820 43.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2690 14.1380 43.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3910 11.8000 42.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7290 13.5540 42.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2870 12.3840 42.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 5 1 2 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 1 21 4 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 26 1 0 29 28 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (90) Cn1ncc2ccc(C3(O)CN(c4ccn(Cc5cccc(Oc6ccccc6)c5)n4)C3)cc21 > (90) -10.200 $$$$ 41_9GIO_II2608301057166807571943a RDKit 3D 29 33 0 0 0 0 0 0 0 0999 V2000 27.0410 13.7050 41.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2240 13.7580 39.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7390 12.4790 38.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3210 12.6000 39.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 13.2800 38.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 13.2330 37.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 14.8170 33.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7390 15.4030 33.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5620 14.3070 34.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7680 15.2280 34.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3760 13.6520 35.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2150 14.5540 35.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6370 14.1220 36.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4440 13.4640 37.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 14.7980 32.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 11.1200 37.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 12.4430 41.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 12.7800 43.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5860 13.1950 43.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 12.6740 44.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8870 13.4890 44.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8350 12.9320 45.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5060 13.3580 45.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 12.7710 46.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4720 13.6490 47.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 11.9080 47.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 12.9200 48.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 12.0720 48.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1310 11.1210 47.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 6 17 1 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 22 1 0 25 24 1 0 26 24 1 0 27 25 1 0 28 26 1 0 28 27 1 0 29 26 2 0 M CHG 1 2 1 M END > (91) Cn1ncc2ccc(C3(O)C[NH+](CCc4cccc(N5CCOC5=O)c4)C3)cc21 > (91) -10.400 $$$$ 41_9GIO_II2608301057166807573941a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 28.5340 15.7360 44.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9180 15.0810 43.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 13.9070 40.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 15.0050 40.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 13.4100 42.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2440 15.5820 41.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 13.9730 43.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 13.3350 39.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 12.8670 37.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6450 13.6570 38.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9110 13.1980 39.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4750 13.4960 36.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5350 14.8790 33.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4520 15.3020 32.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2560 14.4210 34.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4550 15.1510 33.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0610 13.8800 35.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8870 14.6050 34.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2860 14.2560 35.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0890 13.7160 36.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 14.9250 32.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 11.4470 37.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 13.3790 44.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5190 13.8260 45.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4180 12.3340 45.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1640 13.2670 46.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0620 11.7720 46.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9420 12.2480 47.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 11.7330 48.2720 F 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 17.0050 44.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1100 16.8720 46.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 15.7550 46.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 2 2 0 7 5 2 0 7 2 1 0 8 3 1 0 10 9 1 0 10 8 1 0 11 9 1 0 11 8 1 0 12 9 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 12 1 0 18 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 9 22 1 1 23 7 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 28 1 0 30 1 1 0 31 30 1 0 32 31 1 0 M CHG 1 32 1 M END > (92) Cn1ncc2ccc(C3(O)CN(c4ccc(CCC[NH3+])c(-c5ccc(F)cc5)c4)C3)cc21 > (92) -10.800 $$$$ 41_9GIO_II2608301057166807576184a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.2200 13.7000 42.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8190 12.6850 42.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2140 12.6890 44.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4240 11.8530 45.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 12.0320 46.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6910 13.0960 46.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4990 13.8990 45.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 13.7170 44.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 14.3410 42.8930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4400 14.1230 40.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 13.0640 39.7400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8270 12.6720 38.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1660 13.4620 38.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5710 12.9730 39.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 13.3400 36.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5830 14.8130 33.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4600 15.3340 32.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4240 14.3330 34.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5420 15.1380 33.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3120 13.7490 35.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0780 14.5220 35.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5790 14.1020 36.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4610 13.5140 37.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 14.8280 32.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 11.2590 37.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 11.1280 47.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 11.8010 48.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0990 10.8360 50.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8550 12.9690 48.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5080 11.5630 51.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5290 13.8130 50.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 12.9990 51.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 8 3 1 0 9 1 1 0 9 8 2 0 10 1 1 0 11 10 1 0 13 12 1 0 13 11 1 0 14 12 1 0 14 11 1 0 15 12 1 0 17 16 1 0 18 16 1 0 19 17 2 0 20 18 2 0 20 15 1 0 21 19 1 0 21 18 1 0 22 21 2 0 23 22 1 0 23 15 2 0 24 16 1 0 12 25 1 1 26 5 1 0 27 26 1 0 28 27 1 0 29 27 1 0 30 28 1 0 31 29 1 0 32 31 1 0 32 30 1 0 M CHG 2 11 1 27 1 M END > (93) Cn1ncc2ccc(C3(O)C[NH+](Cc4cn5cc(C[NH+]6CCCCC6)ccc5n4)C3)cc21 > (93) -10.900 $$$$ 41_9GIO_II2608301057166807576488a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 27.0740 12.0160 41.7310 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0370 11.2070 42.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 12.6560 40.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6890 13.8650 37.1080 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1430 14.3030 37.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4090 12.4310 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 13.2630 38.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8310 12.2690 39.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1980 12.7320 39.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9750 13.0900 40.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2140 14.1650 35.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9010 14.5130 33.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 14.7400 33.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 14.2430 34.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5730 14.6630 33.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8680 14.3600 35.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9890 14.6220 32.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7050 14.3250 36.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 12.9420 42.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0990 13.5450 43.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4550 12.2710 43.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8300 13.4420 44.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9340 14.5930 44.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 13.0340 46.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5560 11.8250 46.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 13.8640 47.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7510 11.4440 48.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9960 13.4750 48.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 12.2890 48.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6600 14.0580 49.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 12.2740 50.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 13.3520 50.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3760 15.3110 49.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 1 1 0 5 4 1 0 6 4 1 0 7 5 1 0 8 6 1 0 9 8 1 0 9 7 1 0 9 3 1 0 10 3 2 0 4 11 1 6 13 12 2 0 14 12 1 0 14 11 2 0 15 13 1 0 16 15 2 0 16 11 1 0 17 12 1 0 18 16 1 0 19 1 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 20 1 0 22 23 1 1 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M CHG 1 19 1 M END > (94) Cc1ccc(C)c(C2CCN(C(=O)C(C)[NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)CC2)c1 > (94) -10.100 $$$$ 41_9GIO_II2608301057166807587824a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.2280 13.0940 39.9490 C 0 0 2 0 0 0 0 0 0 0 0 0 28.9380 14.0940 40.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8490 13.3650 41.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9910 11.9570 41.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3160 10.9170 42.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1040 9.8440 41.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3760 11.7480 40.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2390 12.1910 39.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2800 13.6720 38.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7990 12.6430 37.7260 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3310 12.9750 37.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 13.3580 39.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8570 13.3760 36.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 14.8510 33.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6870 15.4100 32.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5510 14.3840 34.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7370 15.2720 33.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3820 13.7640 35.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2090 14.6450 34.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6610 14.2770 35.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4880 13.6480 36.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 14.8250 32.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4770 11.2190 37.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 11.1460 43.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3810 11.6640 43.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4960 11.3570 42.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 12.5380 44.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3830 12.1140 42.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5630 12.8390 43.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 12.2270 42.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 13.6700 44.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1680 13.0560 42.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3760 13.7610 43.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 4 1 0 8 7 1 0 8 1 1 0 1 9 1 6 11 10 1 0 11 9 1 0 12 10 1 0 12 9 1 0 13 10 1 0 15 14 1 0 16 14 1 0 17 15 2 0 18 16 2 0 18 13 1 0 19 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 13 2 0 22 14 1 0 10 23 1 1 24 5 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 28 2 0 29 27 1 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M CHG 1 9 1 M END > (95) Cn1ncc2ccc(C3(O)C[NH+](C4CCN(C(=O)Cc5nc6ccccc6[nH]5)CC4)C3)cc21 > (95) -10.400 $$$$ 41_9GIO_II2608301057166807589436a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 25.6250 12.7670 40.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 13.3930 38.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2480 12.5840 38.0220 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3900 12.5860 39.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7630 13.1480 41.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 13.3270 43.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 12.9450 42.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 13.9450 44.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0580 14.1580 43.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 13.7700 41.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6770 13.0780 44.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 14.3730 45.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 15.7430 45.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 13.4520 46.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 16.1480 47.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4160 12.0450 46.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 13.9820 47.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 15.3000 48.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 11.1890 47.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 13.1070 48.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 11.7230 48.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 11.2640 37.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6440 13.3520 36.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2980 13.7750 36.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4370 13.6070 35.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7440 14.4520 35.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8790 14.2820 34.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5570 14.7100 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3920 14.6620 33.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3980 15.3360 33.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5130 15.3170 32.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 14.4300 32.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 1 1 0 5 1 1 0 7 5 1 0 7 6 2 0 8 6 1 0 9 8 2 0 10 9 1 0 10 5 2 0 11 6 1 0 12 8 1 0 13 12 2 0 14 12 1 0 15 13 1 0 16 14 2 0 17 14 1 0 18 17 1 0 18 15 2 0 19 16 1 0 20 17 2 0 21 20 1 0 21 19 2 0 3 22 1 6 23 3 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 27 1 0 30 28 1 0 31 30 2 0 31 29 1 0 32 29 1 0 M END > (96) Cc1cc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)ccc1-c1ccnc2ccccc12 > (96) -10.800 $$$$ 41_9GIO_II2608301057166807604331a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1510 13.2170 40.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4130 13.8060 41.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8930 14.2090 42.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1180 14.0200 43.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 13.4210 43.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 13.0210 42.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6670 12.7990 39.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 12.5600 37.7870 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9400 13.4170 38.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2890 12.5680 39.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 13.2830 36.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6220 14.6580 33.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5350 15.2450 32.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4420 14.2370 34.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 15.1740 33.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2920 13.6040 35.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1250 14.5590 34.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6200 14.2350 36.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4670 13.6010 36.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 14.5340 32.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 11.2460 37.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 13.2180 44.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 13.5070 44.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6650 12.6060 45.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5620 13.0480 46.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7660 12.5010 46.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 11.8660 47.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 10.4780 47.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 12.6330 48.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 9.8770 49.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 12.0320 50.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1780 10.6540 50.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 M END > (97) Cn1ncc2ccc(C3(O)CN(c4cccc(-c5ccc(-c6ccccc6)o5)c4)C3)cc21 > (97) -11.000 $$$$ 41_9GIO_II2608301057166807607086a RDKit 3D 34 40 0 0 0 0 0 0 0 0999 V2000 26.0650 12.5300 37.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5040 13.1180 38.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4040 13.0010 39.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0370 11.9180 40.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8530 11.0970 39.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4070 10.0950 40.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2520 9.1350 39.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 30.5830 8.3220 40.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0030 8.7000 41.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2800 9.7880 41.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3640 10.7470 42.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9750 10.8400 43.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 11.9560 43.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0310 12.5410 42.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 11.7440 41.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 12.9350 39.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 13.2690 36.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 14.8430 33.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4510 15.3650 33.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5130 14.3240 34.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5980 15.1800 34.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4480 13.6930 35.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1950 14.5380 35.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7750 14.1130 36.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7060 13.4860 37.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 14.8650 32.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0140 11.0890 37.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 12.4440 44.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1850 12.9510 44.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 12.4120 45.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5560 13.4150 45.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5320 12.8750 47.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2330 13.3740 46.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3840 14.0000 48.5650 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 2 0 10 9 1 0 10 6 2 0 11 10 1 0 12 11 2 0 13 12 1 0 14 13 2 0 15 14 1 0 15 11 1 0 15 4 1 0 16 1 1 0 16 3 1 0 17 1 1 0 19 18 1 0 20 18 1 0 21 19 2 0 22 20 2 0 22 17 1 0 23 21 1 0 23 20 1 0 24 23 2 0 25 24 1 0 25 17 2 0 26 18 1 0 1 27 1 1 28 13 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 33 1 0 M END > (98) Cn1ncc2ccc(C3(O)CN(c4nc5[nH]cnc5c5nc(-c6ccc(Br)cc6)nn45)C3)cc21 > (98) -10.600 $$$$ 41_9GIO_II2608301057166807609073a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 28.3240 14.2110 43.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7860 15.1070 42.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1850 14.6570 41.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 13.2920 41.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6530 12.3930 41.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 12.8450 43.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9710 14.7070 44.6840 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1910 14.8580 45.9750 C 0 0 2 0 0 0 0 0 0 0 0 0 29.1130 13.7770 45.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 14.4500 46.1160 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9950 15.6260 46.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 16.7830 45.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 13.3990 47.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 12.0770 46.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 13.7570 48.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 11.1340 47.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 12.8130 49.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 11.5020 49.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 12.8370 39.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0980 12.8520 39.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 13.2250 38.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5150 12.5690 38.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6260 11.1490 37.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6810 13.3340 36.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3230 13.6750 37.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2890 13.7210 35.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5660 14.3400 36.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5310 14.3870 34.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1880 14.6950 34.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 14.8750 33.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 22.8020 15.3440 33.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8020 15.4480 32.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 14.8140 32.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 6 8 7 1 0 8 9 1 1 9 7 1 0 10 8 1 0 10 11 1 1 12 11 1 0 13 10 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 2 0 18 16 2 0 18 17 1 0 19 4 1 0 20 19 1 0 21 19 1 0 22 21 1 0 22 20 1 0 22 23 1 6 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M END > (99) COC(c1ccccc1)C1OC1c1ccc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)cc1 > (99) -10.300 $$$$ 41_9GIO_II2608301057166807616165a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.3010 13.8550 40.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1170 14.8840 40.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4110 15.1600 42.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 14.2950 42.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 13.4280 42.0680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 13.1990 39.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7590 12.8400 37.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0500 13.6280 38.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3620 13.1880 39.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8390 13.4610 36.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 14.6770 33.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6230 15.1690 32.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5070 14.2970 34.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6810 15.0900 33.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3540 13.7500 35.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1640 14.5580 34.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.2630 36.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4700 13.7190 37.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 14.5970 32.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 11.4140 37.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 12.2520 42.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9210 12.5900 42.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3250 13.6430 43.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9680 11.7090 42.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9340 13.3870 43.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7660 12.2010 42.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8370 14.2400 44.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0310 15.0660 45.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7400 13.3670 44.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 14.9940 46.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8130 13.2960 46.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9920 14.1060 47.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 5 1 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 1 21 5 1 0 22 21 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 25 2 0 26 24 1 0 27 4 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 M END > (100) Cn1ncc2ccc(C3(O)CN(c4nnc(-c5ccccc5)n4Cc4ccco4)C3)cc21 > (100) -10.400 $$$$ 41_9GIO_II2608301057166807617105a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.5960 13.6560 40.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3840 14.7950 41.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8160 14.8770 42.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6020 15.6870 43.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 15.1360 44.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7780 14.0090 44.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3050 13.8740 43.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5110 13.1200 42.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9060 13.0610 39.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7660 12.7110 38.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4840 13.1840 39.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1600 13.3620 38.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 13.3880 37.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9700 14.8380 33.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9070 15.3580 33.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 14.3700 34.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9060 15.1920 33.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4790 13.7780 35.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3230 14.5840 35.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 14.1870 36.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5010 13.5930 37.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 14.8240 33.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8070 11.2620 38.1260 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 11.9940 42.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5120 12.4010 43.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3930 12.5280 43.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6790 12.6700 45.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0150 13.7140 45.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5400 11.8360 45.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2020 13.9130 47.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7200 12.0420 47.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 13.0760 47.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7720 11.0120 47.9970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 3 2 0 7 6 1 0 8 7 1 0 8 1 1 0 9 1 1 0 11 10 1 0 11 9 1 0 12 10 1 0 12 9 1 0 13 10 1 0 15 14 1 0 16 14 1 0 17 15 2 0 18 16 2 0 18 13 1 0 19 17 1 0 19 16 1 0 20 19 2 0 21 20 1 0 21 13 2 0 22 14 1 0 10 23 1 1 24 8 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 31 1 0 M END > (101) Cn1ncc2ccc(C3(O)CN(c4cc5occc5n4CC(=O)c4cccc(Cl)c4)C3)cc21 > (101) -10.100 $$$$ 41_9GIO_II2608301057166807622558a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.1260 16.9350 42.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1860 15.7740 42.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 15.3090 41.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7970 14.2810 41.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 13.6930 42.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 14.1670 43.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8950 15.2170 43.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 15.7500 44.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 13.7880 39.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2310 12.7910 39.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 13.2140 38.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 12.5190 38.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8900 11.1030 38.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 13.2460 37.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4290 13.4490 37.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4390 13.6870 36.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6630 14.0770 36.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6710 14.3140 35.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3040 14.5170 35.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9910 14.8340 33.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9190 15.1660 33.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9430 15.3660 33.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3010 14.8570 33.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 13.4710 44.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3480 13.9290 45.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1920 12.3530 45.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 13.3140 46.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 11.7540 46.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5630 12.2300 46.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4380 11.8060 44.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 11.2060 43.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 7 2 1 0 8 7 1 0 9 4 1 0 10 9 1 0 11 9 1 0 12 11 1 0 12 10 1 0 12 13 1 6 14 12 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 18 1 0 21 19 1 0 22 21 2 0 22 20 1 0 23 20 1 0 24 6 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 30 1 0 M END > (102) Cc1nc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)nc(-c2ccccc2CO)c1C > (102) -10.000 $$$$ 41_9GIO_II2608301057166807623579a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 25.4040 12.5540 42.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0920 13.0380 42.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3890 13.3120 43.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 13.0980 44.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2930 12.5980 44.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9920 12.3390 43.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 12.2940 40.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 13.3940 39.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 12.5330 37.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9890 13.2860 38.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9090 13.1190 39.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 13.0360 36.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7350 15.0220 33.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0300 15.1800 32.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 14.2590 34.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1900 14.5390 32.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 13.8270 36.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6310 13.9420 33.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7380 13.1840 34.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 12.7530 35.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5300 15.6220 34.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 11.0790 38.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9080 12.3650 46.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1430 12.4280 47.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2750 12.0450 46.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7140 12.1780 48.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 11.7740 47.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0660 11.8510 48.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3200 11.4230 47.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5120 10.0970 48.1470 N 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 10.1630 49.4980 C 0 0 2 0 0 0 0 0 0 0 0 0 30.2270 8.8740 50.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1690 9.8690 50.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 1 1 0 8 7 1 0 10 9 1 0 10 8 1 0 11 9 1 0 11 8 1 0 12 9 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 2 0 17 12 1 0 18 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 9 22 1 6 23 5 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 27 1 0 30 29 1 0 31 30 1 6 32 31 1 0 33 32 1 0 33 31 1 0 M CHG 2 8 1 30 1 M END > (103) Cn1ncc2ccc(C3(O)C[NH+](Cc4cccc(-c5cccc(C[NH2+]C6CC6)c5)c4)C3)cc21 > (103) -10.100 $$$$ 41_9GIO_II2608301057166807624137a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 29.5540 15.6290 42.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 14.7490 42.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 14.2360 41.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 13.4440 41.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 13.2000 42.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0310 12.4630 42.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 12.6130 44.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9170 13.4160 44.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7120 13.7960 43.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8000 14.5810 43.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3340 12.9020 39.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 13.3520 38.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 12.8140 39.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5130 12.6090 38.1090 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7600 11.2130 37.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7160 13.3450 36.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3460 13.6620 37.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3670 13.7310 35.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6180 14.3030 36.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6350 14.3710 34.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2820 14.6560 34.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 14.8480 33.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 22.9340 15.2870 33.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 15.4000 32.7940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3020 14.7990 32.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1120 13.7610 45.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4880 12.5550 46.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6180 12.0330 47.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 11.9070 46.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9760 10.8990 48.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0700 10.7780 47.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2020 10.2720 48.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5480 12.3760 45.6490 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 5 1 0 9 8 1 0 10 9 2 0 10 2 1 0 11 4 1 0 12 11 1 0 13 11 1 0 14 13 1 0 14 12 1 0 14 15 1 6 16 14 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 20 1 0 23 21 1 0 24 23 2 0 24 22 1 0 25 22 1 0 26 8 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 33 29 1 0 M END > (104) Cc1nc(N2CC(O)(c3ccc4cnn(C)c4c3)C2)c2ncn(Cc3ccccc3F)c2n1 > (104) -10.400 $$$$ 41_9GIO_II2608301057166807629057a RDKit 3D 33 37 0 0 0 0 0 0 0 0999 V2000 28.0970 13.9830 39.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2880 12.9290 39.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7530 12.6240 37.6100 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8460 13.2600 39.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2810 13.0280 37.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 13.3530 36.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4760 14.8760 33.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3490 15.4070 32.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3320 14.3870 34.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4660 15.2880 33.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2170 13.7450 35.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0120 14.6610 34.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5500 14.3020 36.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4300 13.6650 36.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6690 14.8540 32.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5280 11.1820 37.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 14.4050 41.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0660 13.6960 42.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4530 13.0180 43.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9770 12.8570 43.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2370 13.7460 44.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 11.8830 42.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8430 13.6500 44.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 11.7840 42.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1680 12.6700 43.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9280 10.9980 41.7810 F 0 0 0 0 0 0 0 0 0 0 0 0 28.3710 12.4190 44.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6260 13.1330 45.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9890 11.1680 44.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4840 12.6180 46.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8480 10.6570 44.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0960 11.3820 46.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 10.0960 42.4760 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 17 1 1 0 18 17 1 0 19 18 2 3 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 27 19 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 29 1 0 M CHG 1 2 1 M END > (105) Cn1ncc2ccc(C3(O)C[NH+](CCC=C(c4ccccc4F)c4ccccc4Br)C3)cc21 > (105) -10.700 $$$$ 41_9GIO_II260830105716680763939a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.9570 14.5250 39.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9110 15.9300 39.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8330 16.6410 40.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8370 15.9630 41.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9110 14.5740 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9730 13.8400 40.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 13.8680 38.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7120 12.6150 37.6980 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7870 13.2370 39.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 12.9710 37.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 13.3660 36.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 14.8660 33.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6670 15.4220 32.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5030 14.3910 34.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7140 15.3150 33.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3190 13.7470 35.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1690 14.6840 34.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6140 14.3340 35.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4290 13.6900 36.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 14.8120 32.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4360 11.1800 37.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 12.4410 40.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6750 11.6600 41.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 11.9820 42.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5580 11.8580 43.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 12.3370 42.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8710 12.1270 44.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8520 12.6110 43.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 12.5080 44.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4990 12.9850 43.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8140 12.7840 45.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 13.2550 44.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4690 13.1550 45.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 1 22 6 1 0 23 22 2 3 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M END > (106) Cn1ncc2ccc(C3(O)CN(c4ccccc4N=Cc4ccc5ccccc5c4)C3)cc21 > (106) -10.500 $$$$ 41_9GIO_II2608301057166807643940a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 26.5090 12.3870 40.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3680 11.4440 40.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9590 10.7640 41.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 10.9830 42.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 11.9480 43.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 12.6760 42.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 13.1180 39.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2640 12.6910 38.0120 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4130 13.4960 38.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5710 12.8160 39.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5180 13.4040 36.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9530 14.8510 33.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9640 15.3870 32.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5420 14.3930 34.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8920 15.2850 33.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 13.7710 35.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1840 14.6750 34.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4650 14.3420 35.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1430 13.7210 36.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 14.7980 32.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6250 11.3250 37.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9200 9.7050 41.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9940 8.4910 41.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.8050 9.8650 40.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9030 7.4880 41.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7150 8.8650 39.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7640 7.6770 40.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 12.2390 44.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4930 11.8620 45.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4190 12.9070 44.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2320 12.1350 46.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 13.1840 46.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 12.7950 47.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 13.1670 49.1170 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 3 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 5 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 33 1 0 M END > (107) Cn1ncc2ccc(C3(O)CN(c4nc(-c5ccccc5)nc(-c5ccc(Br)cc5)n4)C3)cc21 > (107) -10.400 $$$$ 41_9GIO_II2608301057166807655750a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.1750 12.8700 41.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9490 11.7360 41.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5680 11.5630 42.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 12.5360 43.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3180 13.2860 42.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 13.5150 40.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 12.8060 38.6830 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0750 13.0270 40.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7840 13.7360 39.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 13.3670 37.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9440 14.5340 33.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8880 14.9430 33.1300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6200 14.1550 35.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8570 14.8090 33.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3910 13.6820 36.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2440 14.3230 35.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5960 14.0030 36.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3630 13.5270 37.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 14.5330 33.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 11.4370 38.4020 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 14.3950 43.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3750 13.9960 44.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6090 13.6140 45.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 14.5500 46.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2900 12.3280 46.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 14.2050 47.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4890 11.9840 47.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 12.9220 48.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4960 10.5140 43.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 10.7360 43.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4300 9.2350 42.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3500 9.7020 44.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2580 8.2100 42.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 31.1980 8.4700 43.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 5 1 0 22 21 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 3 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M END > (108) Cn1ncc2ccc(C3(O)CN(c4cc(-c5cccnc5)nn4CCc4ccccc4)C3)cc21 > (108) -10.100 $$$$ 41_9GIO_II2608301057166807665014a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.5100 12.6570 38.3540 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8540 13.3670 38.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 13.1710 40.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2340 12.5670 41.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4240 12.3170 40.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 12.2540 42.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0620 13.0160 39.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 13.3230 37.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8200 14.8080 33.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7650 15.2990 33.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5040 14.3180 34.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7400 15.0970 33.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2790 13.7400 35.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1310 14.4910 35.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4890 14.0680 36.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2600 13.4880 37.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 14.8400 33.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6440 11.2220 38.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1850 11.7240 43.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5270 12.2230 44.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3710 13.0080 44.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0380 11.8730 45.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7460 13.4470 45.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 12.3040 47.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2660 13.0970 47.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9630 11.9300 48.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 10.8360 48.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 12.6440 49.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3200 10.5100 49.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1140 12.3530 50.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9410 11.2910 50.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 3 1 0 7 1 1 0 8 1 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 1 18 1 1 19 6 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 24 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 M END > (109) Cn1ncc2ccc(C3(O)CN(C(=O)NCc4cccc(-c5cccnc5)c4)C3)cc21 > (109) -11.000 $$$$ 41_9GIO_II2608301057166807672456a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1090 12.4750 40.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 13.6220 39.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4820 12.9140 37.7900 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8080 13.6780 38.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0490 13.3290 39.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6450 13.5240 36.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 14.5540 32.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7800 15.0750 32.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5010 14.2530 34.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7740 15.0790 33.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2560 13.7270 35.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1570 14.5810 34.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5250 14.3670 35.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2730 13.8380 36.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 14.3840 32.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 11.4760 37.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 12.4710 41.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4880 12.1180 42.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5290 12.8940 42.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 12.3360 43.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4290 12.8130 43.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7070 12.1750 45.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3030 13.1440 44.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5930 12.5210 46.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 12.9800 45.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5790 12.3580 47.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 13.1690 48.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 14.5530 48.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1650 12.5620 49.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 15.3260 48.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 13.3370 50.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 14.7180 49.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 17 1 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 24 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 30 2 0 32 31 1 0 M CHG 1 2 1 M END > (110) Cn1ncc2ccc(C3(O)C[NH+](Cc4cc5cc(Oc6ccccc6)ccc5o4)C3)cc21 > (110) -10.200 $$$$ 41_9GIO_II2608301057166807675499a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.4470 12.8510 38.0820 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6650 13.6890 38.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 13.3500 39.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 12.7770 40.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1940 12.6750 40.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2360 12.3130 41.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8590 13.0500 39.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6020 13.4940 36.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 14.7470 33.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6870 15.2590 32.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4310 14.3560 34.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6800 15.1740 33.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2040 13.7950 35.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0760 14.6230 34.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4490 14.3140 35.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2190 13.7530 36.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0230 14.6600 32.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7750 11.4640 37.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8830 11.7810 43.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 12.3360 44.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0990 13.0770 44.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 12.1000 45.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 13.5910 45.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 12.6120 46.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0810 13.3470 46.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 12.3850 48.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4630 13.1850 49.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 11.1040 48.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 12.3520 50.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3530 11.0940 49.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 1 1 0 7 3 1 0 8 1 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 1 18 1 6 19 6 1 0 20 19 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 24 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 30 29 2 0 M END > (111) Cn1ncc2ccc(C3(O)CN(C(=O)NCc4cncc(-c5ccco5)c4)C3)cc21 > (111) -10.400 $$$$ 41_9GIO_II260830105716680769718a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.8950 12.4470 37.9160 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2960 12.2290 39.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 13.3720 39.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 13.6660 41.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6180 14.1390 41.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 13.2830 38.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 13.2150 36.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7020 14.8060 33.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5980 15.3740 32.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5180 14.2930 34.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6790 15.2080 33.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3800 13.6390 35.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1860 14.5430 35.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6800 14.1240 36.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5400 13.4680 37.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9260 14.7900 32.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 11.2250 37.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5680 13.3980 42.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2280 13.1660 41.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 13.3280 43.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3340 12.9040 42.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1000 13.0620 44.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7530 12.8560 44.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0440 12.6910 42.6050 F 0 0 0 0 0 0 0 0 0 0 0 0 25.5540 12.9990 45.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3030 11.8740 46.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 14.0610 46.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7530 11.8600 48.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6660 13.9550 47.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 12.8760 48.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 21 2 0 23 22 1 0 24 21 1 0 25 22 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 M END > (112) Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(F)cc(-c5ccncc5)c4)C3)cc21 > (112) -10.000 $$$$ 41_9GIO_II2608301057166807698633a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.2130 13.8490 40.6610 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4240 13.9460 39.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6490 12.6690 37.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0350 13.3230 38.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2800 13.0340 39.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7420 13.3940 36.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7560 14.7940 33.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6850 15.3310 32.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5020 14.3580 34.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7280 15.2770 33.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2980 13.7280 35.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1700 14.6820 34.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6040 14.3900 35.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3980 13.7630 36.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 14.7120 32.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7230 11.2350 37.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3730 14.8400 40.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1640 16.1290 40.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6750 14.5070 41.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2120 17.0520 40.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7160 15.4390 40.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4860 16.7310 40.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 31.5540 17.6040 40.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 12.5330 41.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6190 11.6150 40.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2780 11.9550 42.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7410 10.5540 41.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 10.7480 42.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 12.4660 43.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0380 12.8170 43.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7010 12.5880 44.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1150 13.2750 43.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 13.0480 45.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4840 13.3880 45.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 1 17 1 1 0 18 17 2 0 19 17 1 0 20 18 1 0 21 19 2 0 22 21 1 0 22 20 2 0 23 22 1 0 24 1 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 27 1 0 28 26 2 0 29 26 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 M CHG 1 2 1 M END > (113) Cn1ncc2ccc(C3(O)C[NH+](C(c4ccc(N)cc4)c4c[nH]cc4-c4ccccc4)C3)cc21 > (113) -10.400 $$$$ 41_9GIO_II2608301057166807725040a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 25.9460 12.5500 37.7710 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0740 13.4150 38.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 13.6460 39.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 13.7470 40.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9830 14.1940 40.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5380 14.2990 42.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 13.9740 43.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6060 13.5050 43.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6900 13.0940 44.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5550 12.7950 43.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 12.9820 42.0990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9960 13.4000 42.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3900 12.4860 39.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0220 13.3150 36.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9280 14.8900 33.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8360 15.4430 32.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7020 14.3820 34.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8900 15.2850 33.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5390 13.7340 35.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3630 14.6330 34.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8200 14.2280 35.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6560 13.5800 36.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 14.8760 32.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 11.2590 37.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 13.0430 45.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1170 14.2020 46.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 11.8170 46.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4070 14.1110 47.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 11.6620 47.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5410 12.8920 48.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 10.4590 48.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 12.9730 49.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 12 4 1 0 13 1 1 0 13 3 1 0 14 1 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 1 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 M CHG 2 31 -1 32 -1 M END > (114) Cn1ncc2ccc(C3(O)CN(c4nccn5c(-c6ccc([O-])c([O-])c6)cnc45)C3)cc21 > (114) -10.100 $$$$ 41_9GIO_II2608301057166807725815a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 26.7230 13.6900 40.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5530 14.8130 40.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9750 15.4090 42.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5670 14.8940 43.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 13.7690 43.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 13.1880 42.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 13.1010 39.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4770 12.6300 37.9200 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9500 12.8100 39.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7120 13.4280 38.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5900 13.3200 36.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6350 14.5560 33.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5910 15.1280 32.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3700 14.1910 34.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6330 15.1360 33.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1510 13.5780 35.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0520 14.5680 34.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4780 14.3380 35.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2550 13.7260 36.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 14.3800 32.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7570 11.2430 37.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 13.1810 44.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0110 12.2340 45.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0050 13.5640 45.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5610 11.6840 46.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5540 13.0140 46.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3320 12.0750 47.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 15.3980 44.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2290 15.1070 45.1250 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1120 16.0680 44.7770 F 0 0 0 0 0 0 0 0 0 0 0 0 29.6480 13.9390 44.5890 F 0 0 0 0 0 0 0 0 0 0 0 0 29.2210 14.9710 46.4680 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 9 8 1 0 9 7 1 0 10 8 1 0 10 7 1 0 11 8 1 0 13 12 1 0 14 12 1 0 15 13 2 0 16 14 2 0 16 11 1 0 17 15 1 0 17 14 1 0 18 17 2 0 19 18 1 0 19 11 2 0 20 12 1 0 8 21 1 6 22 5 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 4 1 0 29 28 1 0 29 30 1 1 31 29 1 0 32 29 1 0 M END > (115) Cn1ncc2ccc(C3(O)CN(c4ccc(OC(F)(F)F)c(-c5ccccc5)c4)C3)cc21 > (115) -10.600 $$$$ 41_9GIO_II2608301057166807739876a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 29.1340 13.7920 39.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8960 12.8450 38.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6340 12.5740 37.6480 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4090 13.4900 38.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0460 12.0730 37.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5840 12.6870 38.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8040 12.2610 38.1530 O 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 13.3540 36.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5140 14.6570 33.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4460 15.2900 32.5000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3500 14.2740 34.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5750 15.3190 33.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1870 13.5990 35.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0750 14.7040 34.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5970 14.4580 35.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4320 13.7880 36.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6830 14.4390 32.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 11.5520 38.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 30.3260 13.3680 40.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0480 12.0530 41.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9450 12.1960 42.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9740 12.1100 43.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6980 12.4660 41.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 12.3280 44.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 12.5300 43.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5280 12.8060 42.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 12.6300 41.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8000 13.2600 44.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4820 12.9020 41.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4330 13.5320 43.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7760 13.3530 42.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 5 1 0 6 4 1 0 6 2 1 0 7 2 2 0 8 3 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 3 18 1 1 19 1 1 0 20 19 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 1 0 25 24 2 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 M END > (116) Cn1ncc2ccc(C3(O)CN(C(=O)CCCc4nnc(-c5ccccc5)o4)C3)cc21 > (116) -10.500 $$$$ 41_9GIO_II2608301057166807754350a RDKit 3D 34 40 0 0 0 0 0 0 0 0999 V2000 26.3020 12.3630 37.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7370 12.3390 39.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 13.5240 39.3450 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0120 13.7210 40.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2350 14.2000 40.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7360 14.4230 42.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0540 14.1920 43.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 13.6970 43.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 13.3570 44.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 12.9350 43.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9900 12.9900 41.9130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 13.4550 41.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4430 13.2060 38.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4610 13.1300 36.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7290 14.6510 33.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7130 15.2280 32.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3780 14.1730 34.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6850 15.1250 33.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 13.5130 35.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0310 14.4790 34.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 14.1240 35.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0950 13.4620 36.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 14.5800 32.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 11.0470 37.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 13.4730 45.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9820 12.2890 46.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1600 14.7310 46.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 12.3310 47.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 15.9690 45.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 14.7570 47.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2680 13.5560 48.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 17.1790 46.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4490 15.9830 48.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 17.1850 47.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 1 0 10 9 2 0 11 10 1 0 12 11 2 0 12 8 1 0 12 4 1 0 13 1 1 0 13 3 1 0 14 1 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 1 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 27 1 0 31 30 1 0 31 28 2 0 32 29 1 0 33 30 2 0 34 33 1 0 34 32 2 0 M END > (117) Cn1ncc2ccc(C3(O)CN(c4nccn5c(-c6cccc7ccccc67)cnc45)C3)cc21 > (117) -10.100 $$$$ 41_9GIO_II2608301057166807754805b RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 25.4360 12.7250 38.0910 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6660 13.4870 38.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 13.3640 39.9910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 13.2450 41.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8920 13.4290 41.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8270 12.9320 42.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 12.9320 39.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 13.4060 36.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 14.8070 33.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1280 15.3310 32.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 14.3640 34.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0510 15.2300 33.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3760 13.7600 35.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3370 14.6400 34.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6130 14.3130 35.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2870 13.7120 36.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 14.7530 32.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 11.3220 37.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 12.7070 43.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1710 13.0260 44.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3510 12.1840 44.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4090 12.8270 45.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5800 11.9900 45.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6200 12.3040 46.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 12.1110 47.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4410 13.1750 48.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 10.8550 48.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 13.0700 50.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3710 10.5950 49.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2980 11.7220 50.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 4 1 0 7 1 1 0 7 3 1 0 8 1 1 0 10 9 1 0 11 9 1 0 12 10 2 0 13 11 2 0 13 8 1 0 14 12 1 0 14 11 1 0 15 14 2 0 16 15 1 0 16 8 2 0 17 9 1 0 1 18 1 6 19 6 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 22 2 0 24 23 1 0 25 24 1 0 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 30 28 1 0 30 29 1 0 M END > (118) Cn1ncc2ccc(C3(O)CN(C(=O)Nc4ccc(N5CCCCC5)cc4)C3)cc21 > (118) -10.600 $$$$ 41_9GIO_II2608301057166807758415a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 28.3610 15.9150 41.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2450 16.2150 40.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6360 15.3960 39.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 14.1110 40.0130 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5610 14.6520 41.3270 C 0 0 1 0 0 0 0 0 0 0 0 0 27.5470 17.1140 42.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 17.6970 43.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6450 18.8910 44.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7850 18.4100 45.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2510 18.4670 43.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8100 17.6380 44.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8590 19.7340 44.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6470 13.6360 42.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 13.4040 43.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 12.4730 42.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 14.0960 44.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2030 12.2190 43.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7700 13.8410 44.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 12.8990 44.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 13.1690 39.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 13.4400 39.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3800 13.3470 37.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 12.7900 37.7570 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8360 11.3330 37.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 13.4090 36.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5320 13.6030 36.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3390 13.7550 35.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.1570 36.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4260 14.3070 34.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0910 14.5210 34.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5480 14.7270 33.1560 N 0 0 0 0 0 0 0 0 0 0 0 0 22.5250 15.0930 33.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4160 15.2420 32.6470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 14.6900 32.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 1 1 0 7 6 1 0 9 8 2 0 10 7 1 0 10 8 1 0 11 7 2 0 11 9 1 0 12 8 1 0 5 13 1 1 14 13 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 18 1 0 4 20 1 6 21 20 1 0 22 20 1 0 23 21 1 0 23 22 1 0 23 24 1 1 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 2 1 1 20 1 M END > (119) Cc1ccc(C[NH+]2CCC([NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)C2Cc2ccccc2)o1 > (119) -10.300 $$$$ 41_9GIO_II2608301057166807761210a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 25.3730 14.1120 36.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 13.1610 37.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4200 12.8680 38.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 13.6160 39.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3740 13.5670 40.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3800 14.4620 39.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2770 15.0860 38.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1590 14.5770 38.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5600 14.8490 36.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6660 14.3070 35.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 14.1160 34.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5190 14.3550 32.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1750 14.7700 32.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3270 14.7140 35.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6130 14.9360 34.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5240 14.9800 31.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 13.6960 33.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 12.1820 33.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 12.8240 41.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 12.9640 42.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3090 13.0610 42.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2110 13.7870 43.1520 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1310 15.2330 42.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 13.4710 44.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0150 12.1580 45.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2490 14.5160 45.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 11.8650 46.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2020 14.2190 47.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 12.9200 47.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2740 15.0060 48.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0620 13.0500 48.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1920 14.3170 49.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4270 16.4400 48.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 6 5 1 0 7 6 1 0 8 4 1 0 8 7 2 0 9 8 1 0 9 1 2 0 10 1 1 0 11 10 2 0 12 11 1 0 13 12 2 0 14 10 1 0 15 14 2 0 15 13 1 0 16 13 1 0 17 11 1 0 18 17 1 0 19 5 1 0 20 19 1 0 21 19 1 0 22 20 1 0 22 21 1 0 22 23 1 1 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M CHG 1 16 -1 M END > (120) CCc1cc([O-])ccc1-c1ccc2c(N3CC(O)(c4ccc5cnn(C)c5c4)C3)[nH]nc2c1 > (120) -10.000 $$$$ 41_9GIO_II260830105716680787496a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.9040 14.3160 34.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0080 15.4950 34.4400 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 13.3660 34.1750 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4370 13.9180 34.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4050 14.2740 35.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8380 14.9640 34.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7070 13.7680 35.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5510 15.1240 33.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8400 14.6030 33.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6590 14.1280 36.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2080 13.0780 32.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7030 11.6480 32.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1940 10.8280 33.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6590 11.4160 31.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 28.7860 13.7990 35.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9130 14.4630 36.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5990 12.4520 36.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4950 13.4220 37.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3520 12.4230 37.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6140 12.7800 38.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9140 11.6270 39.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3300 13.4870 38.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 12.2600 39.1540 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7640 11.5290 38.1390 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5590 12.5610 40.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1980 12.9150 40.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 12.5130 41.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3720 13.1620 41.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2710 12.7660 42.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9240 13.0770 42.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5170 12.8000 44.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4640 13.2470 44.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4230 13.0580 44.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7930 12.5820 44.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 4 3 1 0 6 5 2 0 7 5 1 0 7 4 2 0 8 6 1 0 9 8 2 0 9 4 1 0 10 5 1 0 3 11 1 6 12 11 1 0 13 12 2 0 14 12 1 0 15 1 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 18 1 0 19 17 1 0 19 20 1 1 21 20 1 0 22 20 1 0 23 22 1 0 23 21 1 0 23 24 1 6 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 2 0 33 31 1 0 34 31 1 0 M CHG 2 14 -1 20 1 M END > (121) Cc1cccc(C(CC(=O)[O-])C(=O)N2CCC([NH+]3CC(O)(c4ccc5cnn(C)c5c4)C3)C2)c1 > (121) -10.300 $$$$ 41_9GIO_II260830105716680792286a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1300 12.2280 40.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0850 11.4560 40.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3850 10.6210 41.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6590 10.8400 42.3210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 11.8740 41.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 13.2290 39.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6480 12.7180 38.0730 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1290 13.0110 39.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 13.4750 38.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 13.4140 36.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9630 14.6510 33.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9330 15.2120 32.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6620 14.2830 34.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9440 15.2030 33.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4190 13.6780 35.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3310 14.6390 34.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7160 14.3900 35.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4720 13.7870 37.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 14.4880 32.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 11.2970 37.8030 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9060 12.3960 42.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5730 11.9700 42.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3370 13.3750 43.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6930 12.5130 43.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4530 13.9140 44.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1310 13.4830 44.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4140 9.5900 41.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7180 9.9250 40.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1220 8.2480 41.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7080 8.9410 40.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1100 7.2630 41.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 31.3990 7.6160 40.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7360 6.2860 40.7760 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 1 1 0 5 4 1 0 6 1 1 0 8 7 1 0 8 6 1 0 9 7 1 0 9 6 1 0 10 7 1 0 12 11 1 0 13 11 1 0 14 12 2 0 15 13 2 0 15 10 1 0 16 14 1 0 16 13 1 0 17 16 2 0 18 17 1 0 18 10 2 0 19 11 1 0 7 20 1 6 21 5 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 23 2 0 26 25 1 0 26 24 2 0 27 3 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 32 1 0 M END > (122) Cn1ncc2ccc(C3(O)CN(c4nc(-c5ccc(Br)cc5)nn4-c4ccccc4)C3)cc21 > (122) -10.700 $$$$ 41_9GIO_II260830105716680792629a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.2950 13.4550 40.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 14.0100 41.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8280 12.4800 42.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6920 13.7250 42.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7420 13.1420 42.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 12.3650 44.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 11.0900 47.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 11.2350 48.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0740 11.6360 46.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9510 11.8600 48.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3950 11.7310 45.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 12.1400 47.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9680 12.7490 46.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2810 12.8450 45.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0140 10.4240 47.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3440 11.2140 42.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1810 12.8630 39.1920 C 0 0 2 0 0 0 0 0 0 0 0 0 26.3340 11.4440 39.1570 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 13.4240 37.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 13.7270 37.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0710 13.7180 37.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6830 14.3190 36.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7540 13.4250 37.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2350 14.3360 35.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 14.5760 35.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 14.6350 35.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 13.7400 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0670 14.6410 34.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1690 15.1470 34.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8480 15.2390 33.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7850 14.3520 35.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1580 15.4950 33.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 4 2 1 0 5 3 1 0 5 2 1 0 6 3 1 0 8 7 1 0 9 7 1 0 10 8 2 0 11 9 2 0 11 6 1 0 12 10 1 0 12 9 1 0 13 12 2 0 14 13 1 0 14 6 2 0 15 7 1 0 3 16 1 6 17 1 1 0 17 18 1 6 19 17 1 0 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 21 1 0 25 22 2 0 26 24 1 0 26 22 1 0 27 23 1 0 28 24 2 0 29 25 1 0 30 26 2 0 31 28 1 0 31 27 2 0 32 30 1 0 32 29 2 0 M CHG 1 2 1 M END > (123) Cn1ncc2ccc(C3(O)C[NH+](CC(O)c4cc5ncccc5c5ccccc45)C3)cc21 > (123) -10.000 $$$$ 41_9GIO_II2609030927446755173363b RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.9060 13.4160 39.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4750 12.1240 40.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9400 12.9170 43.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6190 13.2140 43.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 12.5550 42.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2350 13.1530 42.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4750 12.4920 41.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1310 12.2420 43.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1410 12.8000 41.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1300 12.0350 42.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5940 11.3100 41.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9740 13.4430 41.8700 F 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 12.9910 45.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 14.7900 49.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6070 15.3330 47.8410 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5060 13.5090 49.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1540 14.3120 47.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 13.1810 47.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 14.1850 45.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6400 11.9510 47.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 11.8260 46.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2950 15.5740 50.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8250 11.3080 39.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 13.4730 38.1940 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1330 12.3500 37.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7490 14.3000 37.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6320 13.3800 36.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2460 13.9570 37.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3800 13.0230 37.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5280 13.8240 36.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1470 13.9520 36.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0950 14.4010 35.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3530 14.6500 35.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2940 15.0980 34.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9260 15.2210 34.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 2 1 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 10 1 0 11 2 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 1 25 24 1 0 26 24 1 0 27 26 1 0 27 25 1 0 28 24 1 0 29 28 1 0 30 29 1 0 31 30 2 0 32 30 1 0 33 31 1 0 34 32 2 0 35 34 1 0 35 33 2 0 M CHG 1 28 1 M END > (124) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CC3([NH2+]Cc4ccccc4)COC3)ccn2n1 > (124) -10.300 $$$$ 41_9GIO_II2609030927446755174430a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 25.7380 12.6090 38.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 13.1500 37.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2470 12.1750 36.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7340 9.4860 34.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3780 8.2770 35.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9840 10.5260 35.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3690 8.5750 36.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1060 11.8320 35.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0750 9.9550 36.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 12.6110 35.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1680 10.8040 36.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8180 9.5820 33.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0630 8.8560 34.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2850 13.4000 39.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6550 12.5290 41.0090 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0740 12.8570 41.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6540 12.6770 42.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2840 12.2870 42.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2720 12.5900 41.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 12.8720 43.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4150 12.9230 43.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3610 12.7480 42.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1570 13.0440 44.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7870 12.9850 44.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0490 12.6720 42.6900 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 11.1610 40.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5950 13.2870 45.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9100 14.6320 46.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7100 12.2180 46.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 14.7980 47.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 12.3960 48.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4220 13.6920 48.5130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 11.5490 49.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 13.6480 49.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 12.3560 50.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 11.7990 51.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 5 4 1 0 6 4 1 0 7 5 2 0 8 6 2 0 9 7 1 0 9 6 1 0 10 3 2 0 10 8 1 0 11 3 1 0 11 9 2 0 12 4 1 0 13 12 1 0 14 1 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 34 2 0 35 33 1 0 36 35 1 0 M END > (125) CCn1ncc2cc(CCC[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)cnc21 > (125) -10.100 $$$$ 41_9GIO_II2609030927446755175189a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.7140 13.6510 40.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 13.1370 38.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7410 12.1640 36.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7060 12.7040 36.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 12.1310 36.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3830 13.1840 38.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 12.6100 37.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0660 11.6940 34.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0250 11.5750 32.6250 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1060 10.3800 32.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2860 12.0470 34.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2070 10.8330 33.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1920 11.1560 31.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 31.0460 10.3430 32.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9180 12.6500 41.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3380 12.7650 41.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8830 12.8560 42.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4020 12.0730 43.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5170 12.9770 41.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 12.8960 43.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5650 12.7410 44.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5790 13.1850 43.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3080 13.1200 44.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9600 13.2680 44.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2860 13.3090 42.6790 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 11.3130 40.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 13.2010 46.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9740 14.4820 46.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7990 12.0440 46.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 14.5010 48.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 12.0670 48.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4310 13.3060 48.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 11.1100 49.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 13.1140 50.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7100 11.7930 50.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9590 11.1030 51.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 2 2 0 6 4 1 0 7 5 2 0 7 2 1 0 8 3 1 0 10 9 1 0 11 9 1 0 11 8 1 0 12 10 1 0 12 8 1 0 9 13 1 1 14 13 1 0 15 1 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 34 2 0 35 33 1 0 36 35 1 0 M END > (126) COC1CCN(c2ccc(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)cc2)C1 > (126) -10.200 $$$$ 41_9GIO_II2609030927446755175346a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 27.0670 13.1940 40.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4620 13.5010 41.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 12.8270 42.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 13.4060 43.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 13.2760 43.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4570 13.2880 44.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1030 13.1430 43.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7250 12.9810 42.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4300 12.8260 42.2600 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 12.9820 41.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 13.1610 41.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 14.1920 39.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 13.9120 38.0620 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9740 15.2810 37.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3440 13.2940 37.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7350 12.7660 36.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 12.9650 37.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 13.6500 36.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5080 13.7120 37.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1440 14.2370 35.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5140 14.3120 36.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1460 14.8340 34.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8320 14.8650 35.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 11.8930 40.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 13.4350 45.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 14.7270 46.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7910 12.3350 46.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 14.8060 47.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 12.4200 47.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 13.6640 48.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1950 11.5210 48.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8340 13.5340 49.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5890 12.2490 49.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 11.6280 50.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 13 14 1 6 15 13 1 0 16 15 1 0 17 13 1 0 18 17 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M CHG 1 15 1 M END > (127) C[NH2+]C(C)(Cc1ccccc1)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (127) -12.000 $$$$ 41_9GIO_II2609030927446755175579a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.0140 12.6830 40.9950 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4430 12.6980 41.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4650 11.9970 42.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6740 12.7220 43.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 12.9000 43.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4280 13.1350 44.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0750 13.2730 44.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6830 13.1790 42.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3870 13.2920 42.5090 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 12.9740 41.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 12.8650 42.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8490 13.7020 39.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2760 12.2690 35.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 12.6710 35.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 13.4330 35.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2610 13.0460 36.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 13.9200 37.3020 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4520 14.1540 37.3550 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5200 13.0120 38.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9560 14.2120 38.6940 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0270 14.6850 39.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 11.5550 34.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5190 12.5720 33.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 10.4190 33.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8120 11.3750 40.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8180 13.2180 45.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 14.4950 46.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 12.0630 46.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4850 14.5110 47.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 12.0820 47.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5560 13.3170 48.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 11.1250 48.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 13.1230 49.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8080 11.8030 49.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 11.1120 51.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 15 1 6 18 17 1 0 18 16 1 6 19 17 1 0 12 19 1 6 20 18 1 0 21 12 1 0 21 20 1 0 22 13 1 0 22 23 1 6 24 22 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M CHG 1 13 1 M END > (128) CC(C)[NH+]1CCC2OCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)CC2C1 > (128) -10.000 $$$$ 41_9GIO_II2609030927446755175630b RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.2270 12.4520 40.8290 C 0 0 1 0 0 0 0 0 0 0 0 0 28.6360 12.6250 41.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 12.0620 42.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 12.8040 43.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 12.8550 43.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4960 13.1180 44.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1520 13.1700 43.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8130 12.9750 42.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5250 13.0240 42.1070 F 0 0 0 0 0 0 0 0 0 0 0 0 24.7860 12.7380 41.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 12.6940 41.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0800 13.2460 39.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4100 14.5820 39.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1350 14.9770 38.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6710 13.8930 37.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 12.8070 38.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9560 15.4890 40.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2900 13.9350 35.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 13.1960 35.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 14.7300 35.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 13.2340 33.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8730 14.7640 34.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5480 13.9770 33.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2690 14.1040 31.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 11.0680 40.4620 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 13.3120 45.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 14.6420 46.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9000 12.2150 46.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3900 14.7640 47.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2180 12.3480 47.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 13.6280 48.2850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3480 11.4630 48.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 13.5390 49.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6430 12.2350 49.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 11.6360 50.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 16 12 2 0 17 13 1 0 18 15 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 23 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (129) Cn1cc(-c2ccc(N)cc2)cc1[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (129) -10.400 $$$$ 41_9GIO_II2609030927446755176042a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 28.6770 12.7520 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4980 13.6660 38.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3460 13.3600 37.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 14.6220 36.6970 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0350 15.5700 36.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 14.3430 35.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 13.8670 34.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4680 14.5760 34.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 13.6120 32.7860 S 0 0 0 0 0 0 0 0 0 0 0 0 23.2400 15.1050 35.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5240 14.1960 33.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1310 15.2210 34.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4080 14.3090 32.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2160 14.8240 32.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 13.9720 39.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1830 12.8110 40.9670 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5890 12.7690 41.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 12.9500 42.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5560 12.0840 42.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 13.0300 41.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4500 12.9770 43.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 12.8480 43.8260 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7820 13.1950 42.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4670 13.1560 44.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1250 13.2710 44.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4960 13.2840 42.3290 F 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 11.5520 40.3060 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8080 13.2130 45.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 14.4810 46.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 12.0440 46.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 14.4740 47.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 12.0400 47.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4360 13.2660 48.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 11.0650 48.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 13.0490 49.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 11.7250 49.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1390 11.0140 50.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 4 5 1 6 6 4 1 0 7 6 2 0 8 6 1 0 9 7 1 0 10 8 1 0 11 9 1 0 11 8 2 0 12 10 2 0 13 11 1 0 14 13 2 0 14 12 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 21 18 2 0 22 21 1 0 22 19 1 0 23 20 2 0 24 21 1 0 25 23 1 0 25 24 2 0 26 23 1 0 16 27 1 6 28 24 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M CHG 1 2 1 M END > (130) C[NH+](CC(O)c1csc2ccccc12)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (130) -11.700 $$$$ 41_9GIO_II2609030927446755176228a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.1310 12.3670 41.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5490 12.5530 41.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6040 12.0040 42.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7500 12.7420 43.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 12.8910 43.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4970 13.2530 44.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1550 13.3880 43.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7880 13.1730 42.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5020 13.2940 42.3180 F 0 0 0 0 0 0 0 0 0 0 0 0 24.7320 12.8370 41.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0900 12.7140 42.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 13.2170 39.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 16.2050 38.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 16.6880 36.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 15.0320 38.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 15.7760 36.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 14.3340 39.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 14.7230 37.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 13.5540 37.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2000 12.8050 38.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2490 16.9250 39.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0750 18.4290 38.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1900 13.1200 36.3670 C 0 0 1 0 0 0 0 0 0 0 0 0 24.1750 13.9990 36.1390 F 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 12.9780 35.1710 F 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 10.9690 40.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 13.4760 45.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 14.8100 46.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8940 12.3990 46.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 14.9560 47.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 12.5550 47.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5280 13.8410 48.4360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 11.6950 48.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8210 13.7800 49.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 12.4810 50.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9250 11.9060 51.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 12 1 0 17 15 2 0 18 16 1 0 18 15 1 0 19 18 2 0 20 19 1 0 20 12 2 0 21 13 1 0 22 21 1 0 23 19 1 0 23 24 1 6 25 23 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (131) CCn1ncc2c(C(F)F)cc([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)nc21 > (131) -10.400 $$$$ 41_9GIO_II2609030927446755176610a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.9690 13.4540 39.7440 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9560 14.4280 40.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 14.9020 40.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 13.1200 38.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 13.2100 37.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9170 13.5750 36.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9910 14.6510 35.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5640 13.9640 35.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3660 14.3860 34.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4390 13.9660 36.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1790 14.7960 33.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2040 14.3690 35.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1140 14.7720 34.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1300 14.3720 36.6170 F 0 0 0 0 0 0 0 0 0 0 0 0 27.3820 12.2610 40.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4720 11.4140 41.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 12.6480 41.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9800 12.0760 42.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0320 12.9430 41.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 12.6940 42.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9560 12.3760 43.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0970 13.2940 42.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7490 13.0420 43.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4410 13.3500 43.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8450 13.5830 41.8430 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 11.4010 39.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0820 13.0980 45.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1560 11.8880 46.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 14.3110 45.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 11.9960 47.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6380 14.4220 47.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 13.2520 48.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8980 15.4590 48.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 13.5680 49.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0900 14.8910 49.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3770 15.6840 50.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 1 1 0 1 4 1 6 5 4 1 0 6 5 1 0 6 7 1 1 8 6 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 10 2 0 13 12 1 0 13 11 2 0 14 12 1 0 15 1 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M CHG 1 5 1 M END > (132) CC([NH2+]CC1([C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)CC1)c1cncc(F)c1 > (132) -10.000 $$$$ 41_9GIO_II2609030927446755179286a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 27.3820 13.4510 38.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3000 14.6390 37.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 14.2770 36.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 14.2150 35.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 14.0300 34.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 13.9200 34.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8650 14.0660 35.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3340 14.3100 35.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2970 14.7600 34.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5340 14.4940 35.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 14.6730 34.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1560 14.1180 36.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5490 14.0210 36.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6310 15.1970 32.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 13.5240 39.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 12.6660 41.1720 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0380 13.0440 41.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6290 12.8150 42.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 12.4040 43.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2450 12.8030 42.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 12.9470 43.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3830 12.9590 44.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3350 12.9410 43.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1280 13.1110 44.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7600 13.1000 44.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0210 12.9150 42.8450 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 11.2770 40.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5610 13.2640 46.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7880 14.5820 46.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 12.1400 46.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 14.6670 47.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 12.2320 48.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 13.5040 48.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 11.3200 49.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 13.3790 50.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 12.0630 50.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0950 11.4280 51.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 7 3 2 0 8 4 1 0 10 9 2 0 11 9 1 0 11 8 2 0 12 10 1 0 13 12 2 0 13 8 1 0 14 9 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 21 18 2 0 22 21 1 0 22 19 1 0 23 20 2 0 24 21 1 0 25 23 1 0 25 24 2 0 26 23 1 0 16 27 1 6 28 24 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 35 2 0 36 34 1 0 37 36 1 0 M END > (133) Cc1cccc(-n2cnnc2CCC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c1 > (133) -13.500 $$$$ 41_9GIO_II2609030927446755179424a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.6160 12.5410 41.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0290 12.9210 41.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2860 12.3040 42.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4170 12.8800 43.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 12.8220 43.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1780 12.9590 44.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8030 12.9130 44.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3540 12.7230 43.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0380 12.6570 42.9170 F 0 0 0 0 0 0 0 0 0 0 0 0 24.2440 12.5970 42.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6310 12.6660 42.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 13.4230 39.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 12.6840 38.5630 C 0 0 1 0 0 0 0 0 0 0 0 0 24.6120 12.9710 38.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 13.1360 37.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2920 14.3300 37.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5920 12.1600 36.6580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5760 12.6160 35.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7190 10.7600 37.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6190 11.7420 34.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4600 9.8700 36.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 10.3290 34.6730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5390 9.3590 33.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6170 11.1570 40.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6400 13.1420 46.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 14.4550 46.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6950 12.0490 46.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4540 14.5620 47.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 12.1660 48.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 13.4290 48.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 11.2820 49.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 13.3310 49.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 12.0320 50.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 11.4280 51.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 1 0 13 14 1 6 15 13 1 0 16 15 2 0 17 15 1 0 18 17 1 0 19 17 1 0 20 18 1 0 21 19 1 0 22 21 1 0 22 20 1 0 23 22 1 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 32 2 0 33 31 1 0 34 33 1 0 M CHG 1 22 1 M END > (134) CC(C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)C(=O)N1CC[NH+](C)CC1 > (134) -10.500 $$$$ 41_9GIO_II2609030927446755181121a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 27.0430 13.1650 38.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 13.5090 40.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 14.6740 40.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0220 14.1540 37.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 14.0500 36.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 14.2630 35.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6750 14.8820 33.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3650 14.6580 35.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6670 14.7040 32.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3820 14.3160 33.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0870 14.0970 34.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0680 15.3010 33.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 14.9590 31.0520 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.8640 12.2720 41.1080 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2530 12.0470 41.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8130 12.4540 42.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4360 12.9580 42.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4460 12.4820 41.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 12.6260 43.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5020 12.6280 43.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4910 12.6350 42.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2130 12.7690 44.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8570 12.7690 44.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1930 12.6440 42.5270 F 0 0 0 0 0 0 0 0 0 0 0 0 26.5810 11.1020 40.3100 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5790 12.9240 45.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7010 14.2410 46.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8050 11.8000 46.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 14.3260 47.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 11.8920 48.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2650 13.1640 48.6190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 10.9800 48.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 13.0390 49.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7120 11.7230 50.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 11.0890 51.1850 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 1 0 6 5 1 0 8 6 1 0 8 7 2 0 9 7 1 0 10 9 2 0 11 10 1 0 11 6 2 0 12 7 1 0 13 9 1 0 14 2 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (135) Cc1cc(CCNC(=O)[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)ccc1Cl > (135) -10.000 $$$$ 41_9GIO_II2609030927446755181803a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.3610 12.6120 40.8690 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7580 12.6770 41.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6980 12.0270 42.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8410 12.7660 43.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 12.9380 43.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5590 13.2240 44.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2360 13.3720 43.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9310 13.2420 42.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6610 13.3740 42.0300 F 0 0 0 0 0 0 0 0 0 0 0 0 24.9230 12.9840 41.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 12.8530 41.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2820 13.5510 39.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7680 15.7100 38.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1370 15.2630 37.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8330 14.8510 39.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6170 13.9810 37.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 13.1520 38.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 13.2700 36.2530 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1380 11.9150 38.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 11.8390 36.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4240 13.7250 36.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5380 13.3960 34.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3380 17.1150 38.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8710 17.8580 39.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7630 17.0700 38.5880 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 11.2440 40.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 13.3510 45.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 14.6550 46.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9250 12.2150 46.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 14.7140 47.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 12.2790 47.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 13.5380 48.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 11.3490 48.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6630 13.3870 49.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5900 12.0700 49.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 11.4150 50.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 2 0 15 13 1 0 15 12 2 0 16 14 1 0 17 16 2 0 17 12 1 0 18 16 1 0 19 17 1 0 20 18 1 0 20 19 1 0 18 21 1 6 22 18 1 0 23 13 1 0 23 24 1 1 25 23 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (136) CC(O)c1cc2c(c([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)c1)OCC2(C)C > (136) -10.800 $$$$ 41_9GIO_II2609030927446755183388b RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.9660 12.7730 40.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3860 12.8180 41.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4090 12.1000 42.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 12.7860 43.7180 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2900 12.9540 43.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3290 13.1610 44.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9810 13.2950 43.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6080 13.2280 42.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3150 13.3410 42.3130 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 13.0480 41.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9210 12.9380 41.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 13.7710 39.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8450 14.2480 37.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6130 15.3070 38.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5990 13.1290 38.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 14.7620 39.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 14.0230 36.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8330 13.9910 33.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7430 14.2600 35.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 13.5090 33.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9900 13.2970 34.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9790 13.5250 35.4780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6540 14.2240 32.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2380 12.7200 33.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 11.4560 40.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6990 13.2100 45.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9200 14.4770 46.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 12.0340 46.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2560 14.4640 47.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1930 12.0230 47.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 13.2490 48.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3910 11.0430 48.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 13.0260 49.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 11.7020 49.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 10.9840 50.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 12 15 1 6 16 12 1 0 16 14 1 0 17 13 1 0 19 18 2 0 19 17 1 0 20 18 1 0 21 20 2 0 22 17 2 0 22 21 1 0 23 18 1 0 24 21 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (137) Cc1cc(N2CCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)nc(C)n1 > (137) -10.300 $$$$ 41_9GIO_II2609030927446755184314a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.3680 12.6370 40.5600 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7340 12.5040 41.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 13.4900 42.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 13.1720 43.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 12.9750 42.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5770 13.0140 43.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2430 12.8180 43.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9330 12.5780 42.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6570 12.3910 41.8770 F 0 0 0 0 0 0 0 0 0 0 0 0 24.9260 12.5190 41.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 12.7050 41.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3100 13.8540 39.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3280 15.0160 40.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2620 13.6110 38.0720 C 0 0 2 0 0 0 0 0 0 0 0 0 28.4310 14.2710 37.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0140 15.3630 36.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9070 14.8980 35.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8800 13.8180 37.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7150 14.4300 36.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 13.3270 38.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4330 14.5620 35.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4670 13.4780 37.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3140 14.0990 36.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3630 13.2660 36.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1620 11.4550 39.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8800 13.2760 45.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0400 14.6370 45.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 12.2110 46.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 14.8170 47.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3150 12.4040 47.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4660 13.7130 48.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4980 11.5600 48.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 13.6830 49.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 12.3800 49.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 11.8310 50.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 2 0 14 12 1 1 15 14 1 0 16 15 1 0 17 16 1 0 18 14 1 0 19 18 2 0 19 17 1 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 15 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M CHG 1 15 1 M END > (138) C[NH+]1CCc2ccccc2C1C(=O)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (138) -10.500 $$$$ 41_9GIO_II2609030927446755184439a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 25.6800 13.0660 44.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3030 13.1300 43.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8280 12.9890 42.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5100 13.0520 42.4710 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6970 12.7820 41.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 12.7100 41.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 12.8590 43.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9040 12.7780 43.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8270 12.7880 42.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3510 11.9330 41.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 12.4940 40.6890 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1620 13.2030 45.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7420 12.1900 49.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 11.5560 48.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3330 13.3270 49.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2420 12.3340 47.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 13.4260 48.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8050 12.2490 46.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4030 14.4140 47.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 14.3330 46.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 11.6520 51.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 11.5010 39.8280 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1750 13.8290 39.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2740 13.6840 38.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4830 13.3230 37.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 13.9160 37.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5590 13.2000 36.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 13.8210 36.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 13.4470 35.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5860 13.3440 34.2930 F 0 0 0 0 0 0 0 0 0 0 0 0 25.0560 14.0930 35.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1440 14.5640 34.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7260 14.1100 35.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7500 14.3520 33.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8580 14.5610 34.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2860 13.8800 36.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 12 1 0 20 19 2 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 29 1 0 31 28 1 0 32 31 1 0 33 31 1 0 34 32 1 0 35 34 1 0 35 33 1 0 36 33 2 0 M END > (139) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cc3ccc(F)c(N4CCCC4=O)c3)ccn2n1 > (139) -10.300 $$$$ 41_9GIO_II2609030927446755188463b RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.3440 12.6340 40.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7580 12.6550 41.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7380 11.9920 42.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 12.7550 43.7710 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6290 12.8730 43.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6480 13.0840 44.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3040 13.1860 43.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 13.0660 42.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6630 13.1440 42.2780 F 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 12.8730 41.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 12.8050 41.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1910 13.6560 39.7220 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0770 13.9630 37.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9800 15.1150 37.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2550 12.9800 38.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 15.8000 38.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 14.8120 39.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9420 13.3810 35.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7360 12.2500 33.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 11.5130 34.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 13.6170 33.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 12.0460 35.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 14.1780 34.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 11.6000 32.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8130 14.5710 32.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 11.3080 40.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 13.1950 45.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 14.4850 46.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 12.0570 46.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6130 14.5300 47.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 12.1060 47.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 13.3530 48.4440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 11.1730 48.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9270 13.1910 49.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8280 11.8760 49.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 11.2120 51.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 12 15 1 6 16 14 1 0 17 12 1 0 17 16 1 0 18 13 1 0 20 19 2 0 21 19 1 0 22 20 1 0 22 18 2 0 23 21 2 0 23 18 1 0 24 19 1 0 25 21 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (140) Cc1cnc(N2CCCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)nc1C > (140) -10.100 $$$$ 41_9GIO_II2609030927446755188979b RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 28.1760 16.0260 39.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 15.8600 38.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2510 14.6530 37.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 13.6070 38.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4390 13.7330 39.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0230 14.9490 40.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6680 17.3640 39.9690 C 0 0 2 0 0 0 0 0 0 0 0 0 27.6430 18.0360 40.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0700 19.4110 41.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1790 20.5160 40.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2160 19.4310 42.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 19.4510 43.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7930 19.4720 44.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9160 18.2420 38.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2120 12.5590 40.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5200 12.1290 41.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 12.8290 41.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8210 13.0580 42.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7930 12.9030 41.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 13.0380 43.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8040 13.0020 43.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8270 13.1780 42.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5130 13.2780 44.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1690 13.3580 43.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5460 13.2920 42.1850 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 11.4540 40.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8460 13.4650 45.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 14.7900 46.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 12.3610 46.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 14.8980 47.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2320 12.4780 47.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 13.7550 48.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3630 11.5870 48.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 13.6550 49.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 12.3450 49.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9080 11.7340 51.0670 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 9 1 0 12 11 1 0 13 12 3 0 7 14 1 6 15 5 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M CHG 1 9 1 M END > (141) C#CC[NH+](C)CC(O)c1cccc([C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c1 > (141) -10.000 $$$$ 41_9GIO_II2609030927446755190603a RDKit 3D 37 43 0 0 0 0 0 0 0 0999 V2000 26.8650 12.7660 40.9580 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2930 12.8370 41.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 12.1280 42.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5260 12.8110 43.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2170 12.9460 43.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2700 13.1320 44.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9130 13.2200 44.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5200 13.1250 42.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2180 13.1900 42.5010 F 0 0 0 0 0 0 0 0 0 0 0 0 24.4530 12.9680 41.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 12.9100 42.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 13.7600 39.7590 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9980 15.1460 38.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 14.4170 37.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9520 14.7600 39.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 13.1860 38.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 28.6660 16.2630 37.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 30.6100 17.7210 37.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9670 16.5750 38.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.0280 18.5810 36.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7730 18.2870 36.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0710 17.1690 36.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 32.0060 18.0350 38.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3820 12.4840 38.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 24.0560 12.9570 38.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3410 13.0490 37.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7410 11.4330 40.4240 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6640 13.2100 45.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 14.4760 46.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6650 12.0640 46.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 14.4900 47.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 12.0810 47.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 13.3050 48.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 11.1310 48.8730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7200 13.1090 49.8320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 11.8070 49.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7000 11.1210 51.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 12 15 1 6 15 13 1 0 16 14 1 6 16 12 1 0 17 13 1 0 19 17 1 0 19 18 2 0 20 18 1 0 21 20 2 0 22 17 2 0 22 21 1 0 23 18 1 0 24 16 1 0 24 25 1 1 26 24 1 0 26 25 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M END > (142) Cc1cc(N2CC(C3CC3)C([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)ccn1 > (142) -10.400 $$$$ 41_9GIO_II2609030927446755193436a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 25.7310 12.8760 44.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3590 13.0490 44.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8510 12.9450 43.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5360 13.0980 42.9250 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6830 12.6900 42.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 12.5320 42.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5760 12.5940 43.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9080 12.4160 43.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6210 11.6910 42.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4570 12.3660 41.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 12.2790 41.0370 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2510 12.9620 46.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1250 11.6980 50.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 11.0640 49.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 12.9220 49.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 11.9370 48.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1980 13.0840 48.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 11.9050 46.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4120 14.1780 47.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9640 14.1480 46.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2460 11.0720 51.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 10.9300 40.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 13.2380 39.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3380 12.6290 38.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 12.4900 37.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2740 12.9400 37.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1740 12.8140 38.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8370 13.6910 36.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1000 13.4130 37.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4740 14.1570 34.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4780 13.9630 36.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7360 14.8740 34.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7260 14.6780 35.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3820 15.1290 34.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 12 1 0 20 19 2 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 24 2 3 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 31 29 1 0 31 28 2 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 M END > (143) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CN=Cc3c[nH]c4ccccc34)ccn2n1 > (143) -11.400 $$$$ 41_9GIO_II2609030927446755193754a RDKit 3D 35 41 0 0 0 0 0 0 0 0999 V2000 26.9740 12.3430 41.1760 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4020 12.2320 41.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 13.1470 42.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 12.7700 43.9730 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 12.7060 43.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4550 12.8170 44.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0880 12.7410 44.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6690 12.5570 43.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3600 12.4860 42.8150 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5850 12.4360 42.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9670 12.4950 42.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 13.5690 40.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 14.7270 40.6120 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 13.2800 38.7580 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6470 13.0860 37.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7030 13.2620 36.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5650 11.9010 38.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0940 14.2190 35.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5310 12.2840 35.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 11.3660 36.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3050 14.1810 34.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 12.2390 34.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1240 13.1960 33.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3020 13.1220 38.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 11.1190 40.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 13.0130 46.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 14.3340 46.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9230 11.9260 46.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 14.4570 47.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 12.0580 48.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6590 13.3310 48.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 11.1820 49.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0050 13.2470 50.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 11.9480 50.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1240 11.3530 51.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 2 0 14 12 1 1 15 14 1 0 16 15 1 0 17 15 1 0 17 14 1 0 18 16 2 0 19 16 1 0 20 19 1 0 17 20 1 6 21 18 1 0 22 19 2 0 23 22 1 0 23 21 2 0 15 24 1 1 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (144) CC12c3ccccc3CC1C2C(=O)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (144) -10.500 $$$$ 41_9GIO_II2609030927446755194871a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.9720 12.5920 41.1710 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3960 12.9490 41.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6650 12.3180 42.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8110 12.8800 43.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 12.8350 43.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5740 12.9640 44.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1960 12.9280 44.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7330 12.7630 43.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4140 12.7210 42.9710 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6120 12.6460 42.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 12.6970 42.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 13.5760 40.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7910 14.7940 40.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 12.9700 38.7260 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4370 14.2780 35.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1750 14.4380 34.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4730 13.8320 36.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9890 14.1650 35.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2860 13.5690 37.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6750 13.6200 37.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0370 13.7250 36.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6130 13.1230 38.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7890 12.9050 39.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 14.5910 34.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 11.2270 40.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 13.1450 46.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 14.4150 46.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9540 12.0910 46.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0400 14.5250 47.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 12.2120 48.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9350 13.4360 48.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 11.3670 49.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3040 13.3460 50.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 12.1040 50.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1110 11.5280 51.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 2 0 14 12 1 1 16 15 2 0 17 15 1 0 18 16 1 0 19 17 2 0 20 17 1 0 20 14 1 0 21 19 1 0 21 18 2 0 22 19 1 0 22 14 1 0 23 22 2 0 24 15 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (145) Cc1cccc2c1CC(C(=O)[C@@]1(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc31)C2=O > (145) -11.800 $$$$ 41_9GIO_II2609030927446755195964b RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.7570 12.5490 40.5360 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1740 12.8930 41.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4130 12.2720 42.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 12.9040 43.3540 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2450 12.8710 43.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3500 13.0430 44.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9720 13.0130 43.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5090 12.8030 42.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1890 12.7560 42.3670 F 0 0 0 0 0 0 0 0 0 0 0 0 24.3880 12.6430 41.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 12.7020 41.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 13.4110 39.2670 C 0 0 2 0 0 0 0 0 0 0 0 0 27.4290 12.0580 36.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9480 12.4800 36.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 13.1310 37.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3850 12.6840 38.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 14.0710 38.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9760 11.7440 35.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9880 11.1890 32.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 11.1420 33.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7900 11.5000 34.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1000 11.4260 34.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3180 11.7810 35.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5850 10.8560 31.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5130 10.8610 37.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 11.1500 40.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8240 13.2540 45.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 14.5090 45.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6590 12.2430 46.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 14.6480 47.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 12.3940 47.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 13.6020 48.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 11.5890 48.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0290 13.5510 49.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6490 12.3250 49.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7680 11.7900 50.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 16 14 1 0 12 16 1 6 17 12 1 0 17 15 1 0 18 13 1 0 20 19 2 0 21 19 1 0 22 20 1 0 22 18 2 0 23 21 2 0 23 18 1 0 24 19 1 0 13 25 1 1 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (146) Cc1ccc(C2(O)CCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)CC2)nc1 > (146) -10.100 $$$$ 41_9GIO_II2609030927446755196427a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.9740 12.7100 41.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4170 12.8800 41.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5640 12.2130 43.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7520 12.8890 44.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4180 12.8870 43.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4980 13.0090 44.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1260 12.9900 44.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6910 12.8370 43.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3780 12.7990 43.0460 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5960 12.7310 42.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 12.7870 42.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 13.7690 40.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0290 13.3180 38.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0790 13.8230 38.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0810 13.1940 36.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 12.4130 38.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8970 13.3060 35.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 12.3190 36.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5840 12.4860 34.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 11.5050 35.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5070 11.6060 34.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2400 10.8380 33.6610 F 0 0 0 0 0 0 0 0 0 0 0 0 29.0210 14.8440 38.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2770 14.2530 39.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8320 11.3890 40.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 13.1490 46.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 14.4420 46.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9590 12.0360 47.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 14.5150 48.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 12.1150 48.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 13.3620 48.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 11.2100 49.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1170 13.2280 50.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 11.9350 50.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 11.3010 51.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 13 2 0 17 15 2 0 18 16 1 0 18 15 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 21 1 0 23 14 1 0 24 23 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (147) CCn1c(C[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)nc2cc(F)ccc21 > (147) -10.200 $$$$ 41_9GIO_II2609030927446755196681a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 25.5720 13.0290 44.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2320 13.1340 44.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8860 12.9110 42.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6010 12.9990 42.3070 F 0 0 0 0 0 0 0 0 0 0 0 0 24.8490 12.6090 41.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2040 12.5320 42.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 12.7090 43.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8500 12.5990 43.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6570 11.7620 43.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6810 12.3070 41.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2670 12.2540 41.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9240 13.2620 45.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 12.3300 50.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 11.5390 49.0400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 13.6000 49.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 12.3760 48.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 13.6490 48.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 12.2060 46.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 14.7410 47.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 14.5830 46.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 11.7770 51.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0370 10.9110 40.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1700 13.2100 39.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 14.3130 39.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3300 12.7840 38.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7280 13.5070 37.3390 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6240 12.6220 36.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5140 13.9260 36.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 13.2320 35.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2810 13.8440 37.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 14.4000 35.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 14.4840 34.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2390 14.2510 36.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 14.8240 34.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3670 14.7440 35.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 2 0 25 23 1 0 26 25 1 1 27 26 1 0 28 26 1 0 29 27 1 0 30 28 1 0 31 28 2 0 32 31 1 0 32 29 1 0 33 30 2 0 34 31 1 0 35 34 2 0 35 33 1 0 M END > (148) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C(=O)CC3CCCc4cccnc43)ccn2n1 > (148) -10.800 $$$$ 41_9GIO_II2609030927446755197652a RDKit 3D 34 39 0 0 0 0 0 0 0 0999 V2000 27.2550 12.5490 41.1810 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4700 11.8950 41.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8580 12.6740 43.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8190 12.7040 44.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 12.8340 43.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5350 13.0310 44.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1950 13.1470 44.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8600 13.0640 42.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5760 13.1780 42.4850 F 0 0 0 0 0 0 0 0 0 0 0 0 24.8330 12.8690 41.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 12.7470 42.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5430 13.9170 40.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3880 13.8720 39.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7510 14.0040 34.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 13.7100 34.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4340 14.1380 36.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0680 13.5460 35.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4290 13.9770 37.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7310 13.6830 36.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2460 14.0810 38.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 13.5410 38.0040 S 0 0 0 0 0 0 0 0 0 0 0 0 24.6920 14.1840 33.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4810 14.6700 34.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 11.6290 40.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8650 13.1060 46.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 14.3880 46.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 11.9430 46.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3390 14.4010 48.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 11.9600 48.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4710 13.1990 48.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 10.9960 48.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 13.0010 50.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7770 11.6780 50.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0190 10.9810 51.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 19 18 1 0 19 17 2 0 20 18 1 0 20 13 2 0 21 19 1 0 21 13 1 0 22 14 1 0 23 22 1 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M END > (149) COc1ccc2sc(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)nc2c1 > (149) -10.000 $$$$ 41_9GIO_II2609030927446755198082a RDKit 3D 35 41 0 0 0 0 0 0 0 0999 V2000 27.4340 12.0860 41.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8320 12.0160 41.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7150 11.4670 43.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9640 12.3690 43.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 12.5980 43.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 13.0010 44.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4020 13.2020 43.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0640 13.0090 42.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7970 13.1910 42.1930 F 0 0 0 0 0 0 0 0 0 0 0 0 25.0220 12.6370 41.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 12.4570 42.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3800 13.1150 39.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 14.9320 38.8600 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1530 14.2260 40.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9650 14.2980 38.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6150 13.1370 38.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 14.4520 36.7860 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6140 12.3260 38.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 13.4360 35.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3260 13.1790 36.7490 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5680 16.2100 38.5850 C 0 0 2 0 0 0 0 0 0 0 0 0 27.5250 17.3210 38.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4510 16.1320 37.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4680 16.5790 39.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1070 10.7750 40.5340 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 13.1850 45.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 14.5100 46.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 12.0800 46.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 14.6210 47.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 12.1990 47.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 13.4770 48.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5560 11.3080 48.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 13.3780 49.7550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 12.0680 49.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 11.4580 51.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 14 12 2 0 15 13 1 0 16 15 2 0 16 12 1 0 17 15 1 0 18 16 1 0 17 19 1 6 20 19 1 6 20 18 1 0 20 17 1 0 21 13 1 0 21 22 1 6 23 21 1 0 24 21 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (150) CC(C)(C)n1nc([C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c2c1C1CC1C2 > (150) -10.000 $$$$ 41_9GIO_II2609030927446755198672a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.2080 12.8390 40.6860 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3470 13.8330 40.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6240 14.0300 42.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9800 13.0470 43.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6180 13.0800 43.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7540 13.1290 44.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 13.1000 43.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9040 13.0260 42.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5850 12.9860 42.4210 F 0 0 0 0 0 0 0 0 0 0 0 0 23.7690 12.9670 41.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1480 12.9810 41.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7540 12.9360 39.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9710 13.3500 38.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9150 12.3400 37.7190 C 0 0 2 0 0 0 0 0 0 0 0 0 28.5970 13.1110 36.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0580 14.5410 36.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6900 14.3770 37.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 11.1110 37.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1180 13.1000 36.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 30.7280 13.9490 37.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 30.7530 11.6960 36.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2440 13.7150 37.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 32.2650 11.8250 36.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 32.7190 13.1740 36.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 11.4770 40.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2580 13.2110 45.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5900 14.4890 46.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4130 12.0530 46.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 14.5030 47.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 12.0720 47.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 13.3060 48.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0790 11.1120 48.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5800 13.1090 49.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4890 11.7920 49.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 11.1010 50.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 17 13 1 0 17 16 1 0 14 18 1 6 15 19 1 1 20 19 1 0 21 19 1 0 22 20 1 0 23 21 1 0 24 23 1 0 24 22 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M CHG 2 13 1 19 1 M END > (151) CC1C([NH+]2CCOCC2)CC[NH+]1C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (151) -10.000 $$$$ 41_9GIO_II2609030927446755200022a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 27.3060 12.9220 39.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 12.1180 41.2510 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5980 12.9450 44.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2990 13.2330 44.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5760 12.5590 43.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9880 13.1250 42.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2720 12.4980 42.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8220 12.2660 44.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9500 12.7570 41.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 11.5030 43.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7310 12.1450 41.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7400 13.3830 42.3880 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 13.0540 46.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6170 11.7450 50.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 11.0440 49.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 13.0570 50.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 11.9740 48.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5040 13.2180 48.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 11.9210 46.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 14.3900 47.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2270 14.3420 46.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 11.0840 51.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0850 10.7520 40.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2040 12.0950 38.6330 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8370 11.7650 38.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 12.8500 37.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 13.1550 36.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 14.4190 36.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 12.7540 35.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 14.4630 35.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7050 11.7150 34.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0480 13.3380 34.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0600 14.4350 34.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8080 11.3240 33.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1710 12.9400 32.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0570 11.9320 32.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6500 10.3340 33.0160 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 2 1 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 10 1 0 11 2 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 0 24 25 1 6 26 24 1 0 27 26 1 0 28 27 1 0 29 27 1 0 30 28 1 0 31 29 1 0 32 29 2 0 33 32 1 0 33 30 1 0 34 31 2 0 35 32 1 0 36 35 2 0 36 34 1 0 37 34 1 0 M END > (152) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CC(O)CN3CCCc4ccc(F)cc43)ccn2n1 > (152) -11.200 $$$$ 41_9GIO_II2609030927446755201056a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 28.6760 13.3380 40.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6620 13.4260 38.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4780 13.8860 38.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6500 13.1490 38.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2260 13.8610 36.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7390 13.8330 36.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1730 14.3220 35.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7790 14.2910 35.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9460 13.8060 36.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8850 13.3510 37.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5000 13.3370 37.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 14.8500 34.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2170 14.7420 34.1260 F 0 0 0 0 0 0 0 0 0 0 0 0 27.9640 12.0730 40.8710 C 0 0 1 0 0 0 0 0 0 0 0 0 28.9350 11.2140 41.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 12.4170 41.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3130 11.9120 42.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5120 12.6350 41.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0000 12.5400 43.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2030 12.3060 43.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4640 12.9860 42.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 12.9010 44.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6600 13.1290 43.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2450 13.1950 41.5940 F 0 0 0 0 0 0 0 0 0 0 0 0 27.5440 11.2290 39.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 13.0610 45.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 14.3790 46.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 11.9440 46.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 14.4720 47.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4600 12.0450 47.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4320 13.3170 48.2050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 11.1410 48.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6030 13.2000 49.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 11.8900 49.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 11.2640 50.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 3 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 8 2 0 10 6 1 0 11 10 2 0 11 9 1 0 12 7 1 0 13 8 1 0 14 1 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (153) Cc1c(F)cccc1CNC(=O)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (153) -11.400 $$$$ 41_9GIO_II2609030927446755201254a RDKit 3D 37 43 0 0 0 0 0 0 0 0999 V2000 26.6830 12.5540 41.1480 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1120 12.8020 41.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2820 12.1820 43.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4360 12.8390 43.9580 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1070 12.8320 43.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 12.9950 44.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8090 12.9740 44.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3820 12.7840 43.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0700 12.7470 42.8160 F 0 0 0 0 0 0 0 0 0 0 0 0 24.2910 12.6350 42.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6750 12.6870 42.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3120 13.4810 39.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5600 13.9600 38.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 12.8930 38.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4270 14.1310 39.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 14.0500 36.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4870 14.0130 34.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1990 13.8790 36.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 14.2920 33.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3240 14.4770 34.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 14.3670 35.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 14.7880 33.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6140 14.5960 35.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1590 14.8520 34.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 29.9140 13.8070 34.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7240 15.1560 34.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 11.2090 40.6500 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 13.1840 46.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 14.5160 46.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 12.0810 46.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2770 14.6340 47.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 12.2080 48.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 13.4920 48.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 11.3200 49.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 13.3990 49.9650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8150 12.0900 50.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 11.4850 51.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 14 13 1 0 12 14 1 6 15 13 1 0 15 12 1 0 16 13 1 0 18 16 2 0 18 17 1 0 19 17 2 0 20 19 1 0 21 20 1 0 21 16 1 0 22 20 2 0 23 21 1 0 24 23 2 0 24 22 1 0 25 17 1 0 26 24 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 35 2 0 36 34 1 0 37 36 1 0 M END > (154) Cc1cc(N2CC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)n2nc(C)cc2n1 > (154) -11.100 $$$$ 41_9GIO_II2609030927446755201847a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 28.4470 13.8470 38.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4520 15.1600 37.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4570 15.5910 37.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 16.8240 36.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9140 17.0740 37.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3920 16.0880 38.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 14.9340 36.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 14.1670 35.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0540 12.2300 34.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4140 12.7390 33.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 12.9480 35.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7460 13.9610 33.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6930 14.6760 34.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7400 10.8960 34.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8760 13.9270 40.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4150 12.5880 40.7280 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5920 11.8810 41.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 12.8160 41.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0280 12.6610 42.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 12.8830 41.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 12.9550 43.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9900 12.8390 43.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0190 13.1020 42.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7110 13.1870 44.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3660 13.2610 43.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7280 13.1540 42.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 11.6750 39.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 13.3360 45.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4630 14.6240 46.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 12.2390 46.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 14.7080 47.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 12.3290 47.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6610 13.5720 48.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 11.4350 48.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9160 13.4470 49.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 12.1660 49.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 11.5460 50.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 2 2 0 6 5 1 0 7 3 1 0 8 7 1 0 10 9 2 0 11 9 1 0 11 8 2 0 12 10 1 0 13 12 2 0 13 8 1 0 14 9 1 0 15 1 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 21 18 2 0 22 21 1 0 22 19 1 0 23 20 2 0 24 21 1 0 25 23 1 0 25 24 2 0 26 23 1 0 16 27 1 6 28 24 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M END > (155) Cc1cccc(Cn2ncnc2CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c1 > (155) -10.200 $$$$ 41_9GIO_II2609030927446755202387b RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 25.5580 12.9230 44.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2500 13.1290 43.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 12.9580 42.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6960 13.1430 41.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 24.9380 12.6040 41.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 12.4220 41.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5560 12.5400 43.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 12.3030 43.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 11.4140 42.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7460 11.9850 41.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3670 12.0590 40.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8430 13.0780 45.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 11.8780 49.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 11.1380 48.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6120 13.1930 49.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 12.0490 47.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 13.3180 48.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9020 11.9580 46.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 14.4780 47.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 14.3940 46.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 11.2450 50.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0540 10.7540 40.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3440 13.1040 39.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7250 14.4640 39.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9310 12.7440 38.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5050 14.9290 38.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 13.8750 37.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6360 13.8620 36.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 13.0960 35.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5670 14.6180 36.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 13.1080 34.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2010 14.6110 34.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8460 13.8730 33.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3830 13.9450 32.3280 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9940 13.0220 31.5360 F 0 0 0 0 0 0 0 0 0 0 0 0 24.0450 13.7280 32.1910 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6230 15.1540 31.7480 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 23 2 0 26 24 2 0 27 25 1 0 27 26 1 0 28 27 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 33 1 0 34 35 1 6 36 34 1 0 37 34 1 0 M END > (156) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)c3ccn(-c4ccc(C(F)(F)F)cn4)n3)ccn2n1 > (156) -10.400 $$$$ 41_9GIO_II2609030927446755204504a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 28.2590 13.1370 40.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6200 12.9630 39.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 29.9530 12.2990 39.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 30.0250 11.9180 37.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 31.1010 13.2170 39.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4520 12.8070 39.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 14.1820 38.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0600 14.0280 37.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 14.6740 36.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1140 13.1910 38.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3980 14.1910 36.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1140 13.3120 37.3770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4350 14.4750 35.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3990 11.9360 41.4300 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2710 10.9030 42.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 12.3590 42.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8750 11.5080 43.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 12.6020 42.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 12.5110 43.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9690 12.2470 44.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0840 13.0240 42.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7650 12.9570 44.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4470 13.2090 44.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8250 13.2670 42.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 11.3190 40.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1280 13.1520 46.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4730 14.4680 46.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 12.0620 46.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 14.5870 47.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 12.1910 48.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7740 13.4600 48.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 11.3110 49.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 13.3680 50.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 12.0760 50.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 11.4820 51.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 1 0 7 2 1 0 8 7 1 0 9 8 1 0 10 8 2 0 11 9 2 0 12 11 1 0 12 10 1 0 13 11 1 0 14 1 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M CHG 1 2 1 M END > (157) CCC(C)[NH+](Cc1cc(C)[nH]n1)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (157) -10.200 $$$$ 41_9GIO_II2609030927446755205004a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 25.2770 13.2670 44.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9210 13.3310 43.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5390 13.2090 42.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2400 13.2710 42.1480 F 0 0 0 0 0 0 0 0 0 0 0 0 24.4810 13.0230 41.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8490 12.9540 41.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 13.0920 43.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5520 13.0280 43.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5440 13.0980 42.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1750 12.2320 41.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 12.7610 40.6810 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6620 13.4060 45.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5590 12.1740 49.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 11.4530 48.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 13.4800 49.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 12.3650 47.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 13.6170 48.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6870 12.2870 46.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3680 14.7740 47.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 14.7030 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 11.5350 50.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 11.7560 39.7720 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 14.0900 39.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 13.9220 38.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 13.9830 37.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0130 13.7360 37.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4070 13.8450 36.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0450 13.6030 36.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 13.6590 35.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1370 13.5040 34.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0820 12.7220 33.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 14.1130 33.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0260 12.5670 32.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 13.9590 32.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0170 13.1880 31.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 29 1 0 31 30 2 0 32 30 1 0 33 31 1 0 34 32 2 0 35 34 1 0 35 33 2 0 M END > (158) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cc3ccc(-c4ccccc4)nn3)ccn2n1 > (158) -10.400 $$$$ 41_9GIO_II2609030927446755205237a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 26.4530 13.9250 38.4140 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4980 15.0190 38.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4210 14.7180 37.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5360 16.0680 38.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 29.4240 15.6730 36.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 30.8040 15.0300 36.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6630 15.4280 37.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 13.2680 37.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8090 13.8360 36.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8690 14.5250 35.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5660 13.6730 37.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7070 15.0290 34.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4050 14.1760 36.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4760 14.8520 35.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 12.8740 39.4720 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4300 12.9570 39.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 12.8750 40.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7640 12.1370 40.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7080 12.9410 40.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 12.7950 42.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 12.6640 42.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9830 12.9900 41.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 12.8620 43.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6170 12.9640 43.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6470 13.0670 41.8750 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6940 11.5770 38.8650 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6760 12.8380 44.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 14.0680 45.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 11.6370 45.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 13.9970 46.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5180 11.5640 46.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9260 12.7570 46.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8240 10.5480 47.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4970 12.4750 48.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4290 11.1500 48.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8710 10.3850 49.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 3 1 0 6 5 1 0 7 6 1 0 1 8 1 6 9 8 1 0 10 9 2 0 11 9 1 0 12 10 1 0 13 11 2 0 14 13 1 0 14 12 2 0 15 1 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 23 2 0 24 22 1 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (159) CCCNC(=O)C(Cc1ccccc1)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (159) -10.600 $$$$ 41_9GIO_II2609030927446755205310b RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.0850 12.7590 40.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4980 12.6990 40.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4590 12.1280 42.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 12.9780 43.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 12.9890 42.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3660 13.1340 43.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0170 13.0420 43.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6740 12.7860 41.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3840 12.6510 41.6160 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6470 12.6660 40.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0100 12.8250 41.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0590 13.9540 39.1410 C 0 0 2 0 0 0 0 0 0 0 0 0 26.8670 14.5830 36.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1410 15.9280 37.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5750 13.5590 37.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3750 15.8820 38.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4370 14.6420 38.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 14.5440 35.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8450 14.8260 34.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2640 14.4770 33.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 14.8630 35.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6000 14.1610 33.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 14.1980 34.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4120 15.1860 34.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 11.5310 39.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 13.3610 45.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 14.7110 45.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 12.2780 45.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 14.8650 46.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2660 12.4440 47.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4170 13.7440 47.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4940 11.5800 48.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 13.6870 48.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 12.3800 49.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0490 11.8070 50.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 12 15 1 6 16 14 1 0 17 12 1 0 17 16 1 0 18 13 1 0 20 19 2 0 21 19 1 0 21 18 2 0 22 20 1 0 23 22 2 0 23 18 1 0 24 19 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (160) Cc1cccc(N2CCCC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)n1 > (160) -10.500 $$$$ 41_9GIO_II2609030927446755205673a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.5550 13.7660 39.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7850 14.5290 39.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 14.8540 37.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1250 13.8260 36.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0380 15.9210 37.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 13.9720 35.4860 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4920 12.4660 33.4220 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9700 13.7730 32.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2960 12.7290 34.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 14.5050 33.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3410 14.2460 35.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3270 11.6840 32.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7930 12.8450 40.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2270 12.9980 41.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 13.0070 41.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3230 12.3610 42.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3950 13.0130 41.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 13.1270 43.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5000 13.0730 43.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 23.4670 13.1920 42.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2340 13.3330 44.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8710 13.3620 44.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1610 13.2070 42.3920 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 11.4880 40.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 13.4860 45.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 14.7970 46.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7320 12.3670 46.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 14.8810 47.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 12.4580 47.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3940 13.7230 48.3690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 11.5470 48.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7480 13.5960 49.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 12.2880 49.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 11.6550 51.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 3 2 0 6 4 1 1 8 7 1 0 9 7 1 0 9 6 1 0 10 8 1 0 11 10 1 0 11 6 1 0 7 12 1 6 13 1 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 18 1 0 19 16 1 0 20 17 2 0 21 18 1 0 22 20 1 0 22 21 2 0 23 20 1 0 13 24 1 6 25 21 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M END > (161) CC1CCCC(NC(=O)CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)C1 > (161) -10.600 $$$$ 41_9GIO_II2609030927446755205814a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 27.1520 12.2680 41.0640 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5760 12.3410 41.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 11.7550 43.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7740 12.5380 43.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 12.7550 43.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5410 13.1280 44.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2110 13.3480 44.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8420 13.1900 42.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5660 13.3870 42.3860 F 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 12.8360 41.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 12.6370 42.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0870 13.1360 39.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 15.2350 38.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 14.7530 37.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6770 14.4180 39.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 13.4860 37.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 12.6850 38.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2470 16.5620 38.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 18.6850 38.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5010 17.7130 38.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 29.6290 18.1260 38.7040 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5650 16.7820 38.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 30.9110 18.7780 38.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1560 20.0310 38.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1960 20.4230 37.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 20.6840 39.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9200 10.8930 40.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9160 13.3010 45.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 14.5850 46.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 12.2270 46.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7280 14.6900 47.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 12.3400 48.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 13.5790 48.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1670 11.4740 49.0480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 13.4820 49.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 12.2060 50.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 11.6120 51.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 2 0 15 12 2 0 15 13 1 0 16 14 1 0 17 16 2 0 17 12 1 0 18 13 1 0 20 19 2 0 20 18 1 0 21 19 1 0 22 21 1 0 22 18 2 0 23 21 1 0 24 19 1 0 25 24 1 0 26 24 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M END > (162) CN(C)c1nc(-c2cccc([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)c2)nn1C > (162) -10.000 $$$$ 41_9GIO_II2609030927446755206433a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 27.4970 13.0420 38.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5290 14.1450 36.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 14.2740 36.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 28.5080 14.8530 36.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1860 15.1780 35.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8900 14.9210 34.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4750 14.3960 33.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4620 14.8410 34.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7040 14.1900 32.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6590 15.1030 35.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 14.4520 33.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1910 14.0830 32.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 13.4530 39.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 12.5690 40.5130 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3810 12.7760 40.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 12.8490 41.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5800 12.1070 42.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 13.0300 41.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4590 12.9070 42.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 12.7310 43.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7500 13.2910 42.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5860 13.1800 44.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2230 13.3740 43.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4430 13.4650 42.2880 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 11.1910 40.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 13.2750 45.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 14.4300 45.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 12.2510 46.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2700 14.4650 47.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 12.2910 47.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 13.4070 48.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 11.4520 48.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3150 13.2520 49.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7550 12.0860 49.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 11.4880 50.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 2 2 0 5 3 1 0 6 5 1 0 8 7 2 0 9 7 1 0 10 8 1 0 10 6 2 0 11 9 2 0 11 6 1 0 12 7 1 0 13 1 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (163) Cc1ccc(CNC(=O)CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)cc1 > (163) -10.700 $$$$ 41_9GIO_II2609030927446755206703a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.1600 12.9710 39.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2330 12.0830 40.8630 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5210 12.9520 44.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1910 13.1040 43.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5000 12.5980 43.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8540 12.8960 42.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1690 12.4300 41.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 12.4540 43.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 12.5570 41.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6130 11.6270 42.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6400 12.1540 41.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5800 13.0190 42.0810 F 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 13.1550 45.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 12.0810 49.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 11.3090 48.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7990 13.3900 49.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 12.1940 47.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 13.4760 48.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9400 12.0590 46.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 14.6120 47.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 14.4880 46.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 11.4830 50.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 10.7230 40.4250 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0080 12.1900 38.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5930 11.7310 38.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5290 12.7400 38.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9710 13.3480 37.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6390 13.7290 37.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7730 13.6060 36.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0970 14.3610 36.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2350 14.2500 34.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8750 14.6160 34.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0160 14.5340 33.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3390 15.2630 33.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4530 15.1850 32.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1120 15.5510 32.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 2 1 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 2 1 0 11 10 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 28 1 0 31 29 2 0 32 31 1 0 32 30 2 0 33 31 1 0 34 32 1 0 35 33 2 0 36 35 1 0 36 34 2 0 M CHG 1 25 1 M END > (164) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CC[NH2+]Cc3cnc4ccccc4c3)ccn2n1 > (164) -11.200 $$$$ 41_9GIO_II2609030927446755207995a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 25.7670 13.0890 44.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4240 13.2090 44.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0630 13.0190 42.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7800 13.1440 42.4660 F 0 0 0 0 0 0 0 0 0 0 0 0 25.0130 12.6990 41.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 12.5600 42.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7390 12.7700 43.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0340 12.6500 43.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 29.0390 12.7080 42.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7170 11.7770 41.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4010 12.2030 41.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1300 13.3000 45.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 12.3090 50.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 11.5530 49.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0420 13.5800 49.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 12.3970 48.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 13.6450 48.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0110 12.2490 46.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9090 14.7350 47.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 14.5970 46.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 11.7410 51.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 11.0430 40.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6470 13.3110 40.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 13.0300 38.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6310 14.6650 40.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0670 14.0560 37.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 15.6920 39.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0610 15.3870 38.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8570 17.0540 40.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8910 18.1910 40.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9100 19.5660 40.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8960 19.7090 42.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 18.4610 42.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1220 20.9500 42.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 18.7680 44.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8960 21.2120 43.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2040 19.9380 44.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 27 1 0 30 29 3 0 31 30 1 0 32 31 1 0 33 32 1 0 34 32 1 0 35 33 1 0 36 34 1 0 37 36 1 0 37 35 1 0 M CHG 1 32 1 M END > (165) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)c3cccc(C#CC[NH+]4CCCCC4)c3)ccn2n1 > (165) -10.300 $$$$ 41_9GIO_II2609030927446755208013a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.0060 13.8890 39.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 15.2460 40.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3520 16.0470 40.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6560 19.1010 42.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8520 20.0890 42.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 18.2090 41.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7520 20.1990 40.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2390 18.3060 40.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2320 17.1410 42.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 19.3170 39.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9810 17.3750 39.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0850 16.3450 41.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8040 18.9000 44.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7870 19.4170 44.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 12.7940 40.9180 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5220 12.7750 41.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0410 12.9420 41.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5130 12.1050 42.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6760 13.0160 41.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 12.9820 43.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 12.8670 43.7540 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7200 13.1860 42.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4260 13.1680 44.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0790 13.2740 43.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4300 13.2680 42.3180 F 0 0 0 0 0 0 0 0 0 0 0 0 26.9020 11.5380 40.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 13.2390 45.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 14.5140 46.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8500 12.0780 46.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 14.5210 47.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 12.0890 47.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 13.3200 48.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3230 11.1240 48.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 13.1160 49.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 11.7980 49.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 11.1020 51.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 1 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 6 1 0 10 8 1 0 10 7 2 0 11 8 1 0 11 3 1 0 12 3 1 0 12 9 1 0 13 4 1 0 14 13 1 0 15 1 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M CHG 1 2 1 M END > (166) COc1cccc2c1CCC([NH2+]C[C@@]1(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc31)C2 > (166) -10.700 $$$$ 41_9GIO_II2609030927446755208262a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.3060 12.8250 39.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6800 12.6810 38.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8660 13.8820 37.8030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5750 14.7210 38.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 14.0890 39.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4220 11.8900 40.8120 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6200 12.8960 44.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2940 12.9840 43.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 12.5140 43.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9830 12.6830 42.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 12.2620 41.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9080 12.4200 43.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9710 12.3190 41.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7340 11.5220 42.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8170 11.9730 41.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 12.7530 41.8840 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 13.2010 45.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7060 12.4500 49.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 11.5960 48.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 13.7410 49.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 12.4040 47.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 13.7240 48.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 12.1650 46.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 14.7980 47.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 14.5750 45.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 11.9420 50.9610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1890 10.5260 40.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 14.3130 36.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8460 14.3930 36.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3140 14.4600 35.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0220 14.9460 34.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 14.0730 33.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5460 15.0430 33.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6370 14.1770 32.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3580 14.6570 32.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4200 13.8150 31.6400 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 4 2 0 5 1 1 0 6 1 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 11 6 1 0 12 9 1 0 13 11 1 0 13 10 2 0 14 12 1 0 15 14 1 0 15 6 1 0 16 10 1 0 17 7 1 0 19 18 1 0 20 18 2 0 21 19 2 0 22 21 1 0 22 20 1 0 23 21 1 0 23 17 2 0 24 22 1 0 25 24 2 0 25 17 1 0 26 18 1 0 6 27 1 6 28 3 1 0 29 28 1 0 30 29 1 0 31 30 2 0 32 30 1 0 33 31 1 0 34 32 2 0 35 34 1 0 35 33 2 0 36 34 1 0 M END > (167) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)c3cn(CCc4cccc(F)c4)nn3)ccn2n1 > (167) -10.900 $$$$ 41_9GIO_II2609030927446755210477a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 28.2360 13.2720 40.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0870 14.6990 41.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3780 15.5680 39.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 14.7790 38.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6390 13.4050 39.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 12.0900 41.3610 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8710 12.9040 44.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5710 13.1480 44.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 12.5570 43.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2870 13.0260 42.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 12.4540 42.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1170 12.2910 44.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2750 12.6800 41.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2010 12.0710 43.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7960 11.3440 42.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0370 13.2360 42.4170 F 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 13.0290 46.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 11.7420 50.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7800 11.0230 49.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 13.0620 50.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5800 11.9550 48.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6510 13.2140 48.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 11.8900 46.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 14.3920 48.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 14.3340 46.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1880 11.0850 51.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1550 11.1340 40.4230 O 0 0 0 0 0 0 0 0 0 0 0 0 27.7980 15.3330 37.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 16.4640 37.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1670 14.4450 36.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6260 14.7810 34.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5550 14.5200 33.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8910 14.1260 32.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2030 14.6930 34.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 13.9200 31.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2580 14.4600 33.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5620 14.0780 32.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 2 1 0 4 3 1 0 5 4 1 0 5 1 1 0 6 1 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 11 6 1 0 12 9 1 0 13 11 1 0 13 10 2 0 14 12 1 0 15 14 1 0 15 6 1 0 16 10 1 0 17 7 1 0 19 18 1 0 20 18 2 0 21 19 2 0 22 21 1 0 22 20 1 0 23 21 1 0 23 17 2 0 24 22 1 0 25 24 2 0 25 17 1 0 26 18 1 0 6 27 1 6 28 4 1 0 29 28 2 0 30 28 1 0 31 30 1 0 32 31 1 0 33 32 2 0 34 32 1 0 35 33 1 0 36 34 2 0 37 35 2 0 37 36 1 0 M END > (168) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C3CCN(C(=O)CCc4ccncc4)C3)ccn2n1 > (168) -10.400 $$$$ 41_9GIO_II2609030927446755213248a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 28.2600 13.0360 37.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 14.1010 38.6820 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6220 13.6620 39.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 12.7570 40.7010 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2950 12.9730 41.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 12.9370 41.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4130 12.2850 42.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4770 13.0010 41.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 13.0040 43.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5420 12.8870 43.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5390 13.1810 42.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2820 13.2100 44.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9260 13.2960 43.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2390 13.2430 42.2090 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 11.3960 40.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6650 13.3090 45.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9330 14.6000 46.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7720 12.1620 46.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 14.6360 47.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1440 12.2010 47.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3870 13.4480 48.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 11.2560 48.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 13.2740 49.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6520 11.9570 49.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 11.2810 50.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6870 15.4230 37.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1680 15.5040 36.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1840 16.5150 38.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 17.8640 38.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 18.4880 38.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8650 18.8080 40.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0460 19.7710 40.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8090 18.1290 40.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 20.0540 42.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9390 18.4140 42.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 19.3770 42.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 6 4 1 0 7 5 1 0 8 6 1 0 9 6 2 0 10 9 1 0 10 7 1 0 11 8 2 0 12 9 1 0 13 11 1 0 13 12 2 0 14 11 1 0 4 15 1 6 16 12 1 0 17 16 1 0 18 16 2 0 19 17 2 0 20 18 1 0 21 20 1 0 21 19 1 0 22 20 2 0 23 21 1 0 24 22 1 0 24 23 2 0 25 24 1 0 26 2 1 0 27 26 2 0 28 26 1 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 2 0 33 31 1 0 34 32 1 0 35 33 2 0 36 34 2 0 36 35 1 0 M END > (169) CC(C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)C(=O)NCCc1ccccc1 > (169) -10.400 $$$$ 41_9GIO_II2609030927446755214166a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.3970 13.8670 39.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7190 12.8600 40.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2300 13.2190 44.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8590 13.2250 44.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1530 13.0620 43.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4300 13.0830 42.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7210 12.9690 42.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4820 13.0230 43.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 24.3370 12.9540 41.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3190 12.3940 42.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1550 13.0670 41.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1170 13.0750 42.5690 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6640 13.3540 45.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 12.1250 49.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1400 11.4070 48.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 13.4150 49.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0580 12.3150 47.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 13.5560 48.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6590 12.2430 46.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 14.7060 47.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 14.6390 46.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7570 11.4900 51.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6260 11.5300 40.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5330 13.3320 38.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4800 13.4150 37.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 12.7290 37.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6370 12.9160 36.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 12.2260 36.6530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 12.3400 35.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 11.7650 34.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5400 11.6290 34.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7970 10.4310 33.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1490 12.8790 33.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3180 10.7180 31.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6390 13.0600 31.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9340 11.8980 31.1420 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 2 1 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 2 1 0 11 10 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 27 2 0 29 28 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 31 1 0 34 32 1 0 35 33 1 0 36 34 1 0 36 35 1 0 M CHG 1 31 1 M END > (170) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cc3ccc(C[NH+]4CCOCC4)nc3)ccn2n1 > (170) -10.000 $$$$ 41_9GIO_II2609030927446755214455a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 27.0740 12.4710 40.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4890 12.5090 41.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4820 11.8700 42.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6600 12.6280 43.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 12.7780 43.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3920 13.0360 44.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0520 13.1800 44.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6990 13.0550 42.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4150 13.1730 42.3430 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6560 12.8120 41.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 12.7000 42.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 13.4730 39.7880 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7250 13.7410 37.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1720 15.1510 37.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9730 12.7420 38.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 15.0920 38.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0130 14.4610 39.8640 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3110 13.7190 36.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2630 13.7660 35.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 13.1990 33.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3200 13.8770 32.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 13.1570 34.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2760 14.4730 33.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2270 14.4240 34.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4640 12.5700 32.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0480 15.0500 35.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 11.1540 40.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7440 13.1500 45.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8430 14.4480 46.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 12.0060 46.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1650 14.4940 47.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 12.0580 47.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3970 13.3110 48.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 11.1180 48.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 13.1460 49.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 11.8250 49.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0940 11.1590 51.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 13 1 0 15 13 1 0 12 15 1 6 16 14 1 0 17 12 1 0 17 16 1 0 18 13 1 0 19 18 1 0 21 20 2 0 22 20 1 0 22 19 2 0 23 21 1 0 24 23 2 0 24 19 1 0 25 20 1 0 26 24 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M CHG 1 13 1 M END > (171) Cc1ccc(C)c(C[NH+]2CCOC([C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)c1 > (171) -12.100 $$$$ 41_9GIO_II2609030927446755215688a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 26.9940 12.4640 41.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4260 12.3570 41.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3980 11.8350 43.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 12.7420 43.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 12.8000 43.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3800 13.0620 44.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0220 13.0680 44.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6360 12.8260 42.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3350 12.8240 42.6410 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5770 12.6030 41.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 12.6200 42.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8680 13.5830 40.0850 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1090 14.5020 39.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4230 14.4730 38.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1260 14.0760 37.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 13.0270 38.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8130 15.9330 40.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1600 16.1850 41.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5670 16.7300 42.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2600 13.6570 36.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0860 14.0610 35.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 14.6120 35.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 13.9240 34.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0780 14.8600 34.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 14.4280 33.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 13.3440 33.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 11.2350 40.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7750 13.3150 46.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 14.6660 46.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 12.2440 46.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3690 14.8330 47.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2670 12.4240 48.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4880 13.7240 48.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 11.5710 49.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8200 13.6810 49.9450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 12.3820 50.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0030 11.8250 51.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 12 16 1 6 13 17 1 6 18 17 1 0 19 18 1 0 20 15 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 25 24 2 0 25 23 1 0 26 23 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 35 2 0 36 34 1 0 37 36 1 0 M CHG 1 15 1 M END > (172) CCCC1C[NH+](Cc2cncn2C)CC1[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (172) -11.100 $$$$ 41_9GIO_II2609030927446755216954a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 26.1220 12.8330 40.7550 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2730 13.8330 40.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5820 14.1240 42.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 13.1690 43.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6460 13.1480 43.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 13.2060 44.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4450 13.1550 44.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9140 13.0200 42.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5850 12.9610 42.7240 F 0 0 0 0 0 0 0 0 0 0 0 0 23.7290 12.9300 41.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1200 12.9950 41.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4910 12.9530 39.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 12.9030 38.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3940 13.0670 35.7670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4710 11.6570 36.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 14.0330 36.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8160 11.5180 37.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 13.8410 38.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6660 13.3090 34.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4560 14.2080 30.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1890 13.9080 31.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1870 12.5880 32.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 14.9330 32.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9250 12.2930 33.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6640 14.6330 33.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6790 14.4590 29.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6670 11.5030 40.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3890 13.3400 45.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9750 14.5970 46.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3460 12.2590 46.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 14.6620 47.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 12.3300 47.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 13.5380 48.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 11.4400 48.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 13.4000 49.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 12.1300 49.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8670 11.5040 50.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 15 14 1 0 16 14 1 0 17 13 1 0 17 15 1 0 18 13 1 0 18 16 1 0 19 14 1 0 21 20 1 0 22 21 2 0 23 21 1 0 24 22 1 0 24 19 2 0 25 23 2 0 25 19 1 0 26 20 3 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 34 1 0 36 35 2 0 37 36 1 0 M CHG 1 13 1 M END > (173) C#Cc1ccc(N2CC[NH+](C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)CC2)cc1 > (173) -10.100 $$$$ 41_9GIO_II2609030927446755218897a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 26.8940 11.3970 39.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 11.8180 38.0670 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7160 12.3070 36.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6460 13.3970 37.2010 C 0 0 2 0 0 0 0 0 0 0 0 0 24.3410 12.8470 37.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 14.3110 36.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6300 10.7070 37.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5750 10.2100 38.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4560 10.1990 36.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 30.4000 9.1720 38.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2810 9.1920 36.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2570 8.6550 36.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6610 12.4170 40.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 11.8450 41.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3000 12.0360 42.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 12.4490 42.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 12.2020 43.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4540 12.2870 42.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 13.2220 43.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5980 13.3590 44.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5440 12.9290 43.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3410 13.9080 44.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9710 13.7460 44.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2340 12.7770 43.1680 F 0 0 0 0 0 0 0 0 0 0 0 0 26.6000 10.4360 41.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7730 14.8050 45.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 14.3430 47.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 16.1040 45.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3090 15.2170 48.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 17.0250 46.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5340 16.5500 47.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6550 18.3110 46.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 17.5720 48.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9440 18.5940 47.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2580 19.8470 48.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 1 0 4 5 1 6 6 4 1 0 7 2 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 12 11 1 0 12 10 2 0 13 1 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 29 1 0 31 30 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M CHG 1 1 1 M END > (174) CC(C)CC([NH2+]C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)c1ccccn1 > (174) -10.100 $$$$ 41_9GIO_II2609030927446755220301a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 29.0120 13.4140 39.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1760 13.3690 37.9220 C 0 0 1 0 0 0 0 0 0 0 0 0 29.6270 11.9760 37.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8960 13.7730 37.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9700 12.7580 36.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5880 15.1220 36.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7650 13.0640 36.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3620 15.4060 36.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4720 14.3830 35.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3130 14.6800 35.3540 F 0 0 0 0 0 0 0 0 0 0 0 0 28.5320 16.1540 37.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0340 16.8170 35.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 17.1430 38.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6520 13.5830 39.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3140 12.3180 40.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5450 11.7160 41.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 12.6250 41.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9130 12.5400 42.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9100 12.7930 41.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5860 12.7590 43.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8600 12.5750 43.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9380 13.0820 42.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5940 13.0510 44.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2640 13.2110 43.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6680 13.2380 42.0410 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 11.3310 39.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9130 13.1910 45.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2230 14.4910 46.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9230 12.0700 46.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 14.5600 47.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 12.1460 47.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 13.3990 48.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2890 11.2290 48.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7600 13.2590 49.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6400 11.9490 49.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 11.3050 50.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 9 1 0 11 6 1 0 12 11 1 0 13 11 1 0 14 1 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M CHG 1 1 1 M END > (175) CC([NH2+]C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)c1ccc(F)cc1N(C)C > (175) -10.000 $$$$ 41_9GIO_II2609030927446755221113a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.9670 13.8910 39.9390 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1530 14.8420 39.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8440 16.2630 39.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 13.2290 38.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2400 13.2430 38.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3210 12.4090 38.0380 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3950 12.3810 36.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6780 11.8870 36.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4610 10.9300 36.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0030 11.5700 34.8700 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0270 10.6240 33.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3180 12.8580 34.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1180 12.8650 41.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5370 12.8330 41.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 13.0110 42.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4990 12.1790 43.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 13.0680 41.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 13.0640 43.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6970 12.9600 43.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7190 13.2380 42.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4120 13.2520 44.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0680 13.3440 44.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4300 13.3040 42.4910 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8790 11.5420 40.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7610 13.3400 45.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9810 14.6280 46.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 12.1860 46.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3040 14.6500 47.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2190 12.2120 48.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4260 13.4550 48.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3950 11.2560 48.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7360 13.2670 49.9660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 11.9450 50.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9750 11.2570 51.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 1 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 7 2 0 8 6 1 0 9 8 1 0 10 9 1 0 11 10 1 0 12 10 1 0 13 1 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 18 1 0 19 16 1 0 20 17 2 0 21 18 1 0 22 20 1 0 22 21 2 0 23 20 1 0 13 24 1 6 25 21 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M CHG 1 10 1 M END > (176) CCC(c1ccc(C[NH+](C)C)o1)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (176) -10.000 $$$$ 41_9GIO_II2609030927446755221258a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 27.8450 13.7240 40.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2300 13.8520 39.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6950 14.7910 38.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6720 15.4900 38.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9880 14.8740 37.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6090 15.5840 35.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8570 14.0070 36.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4720 14.0610 35.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 13.3350 34.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3960 14.8440 34.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8670 13.3710 32.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0540 14.8800 33.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 14.1430 32.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3960 12.4310 41.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5540 11.7230 41.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3210 12.7530 42.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9490 12.5020 43.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 13.0020 41.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 12.8270 43.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 12.5800 44.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 24.0190 13.3030 42.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 13.1300 44.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3170 13.3690 44.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7650 13.5320 42.3520 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8760 11.4900 40.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 13.1900 45.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9570 14.4610 46.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 12.0240 46.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 14.4610 48.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4300 12.0270 48.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4580 13.2550 48.6960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 11.0590 48.8860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7500 13.0460 49.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8510 11.7250 50.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 11.0190 51.1480 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 5 1 0 8 7 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 10 2 0 13 12 1 0 13 11 2 0 14 1 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (177) CN(Cc1ccccc1)C(=O)NC[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (177) -10.400 $$$$ 41_9GIO_II2609030927446755222216a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.8410 12.9510 40.3200 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2100 13.4340 40.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5000 12.7700 42.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5820 13.2200 43.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2590 13.1240 42.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3300 13.2020 43.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9630 13.1230 43.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5380 12.9810 42.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2270 12.9070 42.0230 F 0 0 0 0 0 0 0 0 0 0 0 0 24.4480 12.9220 41.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8320 13.0020 41.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 13.8380 39.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1400 13.6730 37.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1470 14.4330 35.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 14.2750 34.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9320 14.2530 36.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0780 13.9180 34.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2860 13.8890 36.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8460 13.7310 35.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2020 13.3920 35.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4350 13.3680 37.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0310 13.2130 36.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2180 12.9360 36.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 22.7100 14.8510 35.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6600 13.7560 32.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0140 11.5810 39.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7660 13.3420 45.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 14.5630 45.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5480 12.3010 46.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 14.6430 47.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 12.3870 47.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5530 13.5660 47.9010 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 11.5390 48.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 13.4460 49.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4010 12.2340 49.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 11.6450 50.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 15 14 2 0 16 14 1 0 17 15 1 0 18 16 2 0 18 13 1 0 19 18 1 0 19 17 2 0 20 19 1 0 21 13 2 0 22 21 1 0 22 20 1 0 23 22 2 0 24 14 1 0 25 17 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (178) Cc1cc(C)c2[nH]c(=O)cc(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)c2c1 > (178) -10.800 $$$$ 41_9GIO_II2609030927446755222359a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.7460 13.8410 39.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4700 15.1810 40.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 13.1290 38.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2000 13.2320 37.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 12.4240 36.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7540 11.8760 37.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9350 12.3010 38.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0530 14.0630 37.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6860 13.3770 37.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.1280 36.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 10.8550 36.4170 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3640 10.3720 35.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2210 9.4420 36.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 12.8470 41.1240 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4150 12.9890 41.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9470 12.9590 42.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4790 12.3590 43.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 12.8970 41.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 13.0910 43.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6400 13.0920 43.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6230 13.0350 42.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3550 13.2460 44.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9970 13.2220 44.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3220 12.9920 42.6140 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 11.4890 40.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 13.4220 46.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 14.7500 46.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 12.3100 46.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 14.8570 47.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 12.4250 48.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4210 13.7070 48.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4810 11.5280 49.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 13.6020 49.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7940 12.2890 50.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0810 11.6730 51.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 1 3 1 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 3 2 0 7 6 1 0 8 4 1 0 9 8 1 0 10 9 1 0 11 6 1 1 12 11 1 0 13 12 1 0 13 11 1 0 14 1 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (179) CCCn1nc(C2CC2)nc1C(C)[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (179) -10.700 $$$$ 41_9GIO_II2609030927446755223528a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 28.3090 13.4180 38.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3600 13.4590 39.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 13.4040 38.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3080 13.5170 37.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3370 13.5860 36.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7550 13.7350 34.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1110 13.8190 34.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0940 13.7410 35.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 13.5740 36.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 29.7350 13.2160 38.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5990 14.4460 37.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 31.7170 14.7730 38.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 33.1070 14.7710 38.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 31.6470 14.0300 40.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6300 13.5600 40.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3070 12.2560 41.2640 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5030 11.6330 41.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 12.5510 42.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8770 12.4990 43.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8800 12.6900 41.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 12.7180 43.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8150 12.5750 44.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8940 12.9770 42.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5330 13.0100 44.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2040 13.1370 44.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6250 13.1070 42.4130 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 11.2880 40.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8360 13.1850 46.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8580 14.5070 46.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 12.0760 46.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 14.6070 47.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 12.1850 48.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3990 13.4580 48.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 11.2860 49.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 13.3490 50.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8340 12.0380 50.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 11.4190 51.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 4 2 0 9 8 1 0 9 1 1 0 10 1 1 0 11 10 1 0 12 11 1 0 13 12 1 0 14 12 1 0 15 2 1 0 16 15 1 0 17 16 1 0 18 16 1 0 19 17 1 0 20 18 1 0 21 18 2 0 22 21 1 0 22 19 1 0 23 20 2 0 24 21 1 0 25 23 1 0 25 24 2 0 26 23 1 0 16 27 1 6 28 24 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 35 2 0 36 34 1 0 37 36 1 0 M CHG 1 12 1 M END > (180) C[NH+](C)CCn1c(C[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)nc2ccccc21 > (180) -10.000 $$$$ 41_9GIO_II2609030927446755223695a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.0640 13.4360 40.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6050 14.5450 40.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 12.4120 41.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4040 13.2100 44.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0770 13.4310 44.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 12.8580 43.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7190 13.2930 42.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 12.7500 42.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6480 12.6600 43.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6570 12.9500 41.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4050 11.7870 43.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4580 12.3460 41.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4510 13.5020 42.4540 F 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 13.3460 45.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 12.0770 50.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 11.3540 48.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 13.3980 49.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 12.2830 48.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 13.5450 48.6430 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 12.2120 46.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2620 14.7180 47.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 14.6550 46.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1450 11.4250 51.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 11.1370 40.5940 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 12.9900 38.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 13.8080 37.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9240 13.0890 36.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6800 14.3240 36.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2590 13.8600 35.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 13.8200 35.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0260 14.1650 34.5080 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0860 13.5190 33.1320 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5190 12.0480 33.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 13.6410 32.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 11.3500 32.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 12.4310 31.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 1 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 8 3 1 0 9 6 1 0 10 8 1 0 10 7 2 0 11 9 1 0 12 3 1 0 12 11 1 0 13 7 1 0 14 4 1 0 16 15 1 0 17 15 2 0 18 16 2 0 19 18 1 0 19 17 1 0 20 18 1 0 20 14 2 0 21 19 1 0 22 21 2 0 22 14 1 0 23 15 1 0 3 24 1 6 25 1 1 0 26 25 1 0 27 26 1 0 28 26 1 0 29 27 1 0 30 28 1 0 31 30 1 0 31 29 1 0 31 32 1 6 33 32 1 0 34 32 1 0 35 33 1 0 36 35 1 0 36 34 1 0 M CHG 2 26 1 32 1 M END > (181) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C(=O)C[NH+]3CCC([NH+]4CCCC4)CC3)ccn2n1 > (181) -10.500 $$$$ 41_9GIO_II2609030927446755224713a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.4690 12.6820 41.1390 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9060 13.0010 41.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 12.3620 42.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 12.9390 43.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0070 12.9040 43.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1230 13.0220 44.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7430 12.9760 44.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2610 12.8050 43.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9390 12.7430 43.0200 F 0 0 0 0 0 0 0 0 0 0 0 0 24.1260 12.7000 42.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5180 12.7750 42.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 13.6160 39.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 13.2390 38.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4510 12.5430 36.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0910 13.5500 36.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 11.8900 36.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6280 13.8930 38.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8850 12.2370 37.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9000 12.1720 34.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3020 10.8960 33.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7430 12.1780 32.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7940 10.8900 34.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 12.9750 33.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3470 9.6430 32.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4380 11.3220 40.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 13.1940 46.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1010 14.4880 46.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6300 12.1100 46.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5500 14.5900 47.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 12.2200 48.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 13.4670 48.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2130 11.3440 49.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 13.3660 49.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 12.0800 50.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 11.4770 51.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 1 0 15 14 2 0 16 14 1 0 17 13 2 0 17 15 1 0 18 16 2 0 18 13 1 0 19 14 1 0 21 20 1 0 22 20 2 0 22 19 1 0 23 21 2 0 23 19 1 0 24 20 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (182) Cc1ccn(-c2ccc(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)cc2)n1 > (182) -10.200 $$$$ 41_9GIO_II2609030927446755225671a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 26.3920 12.6100 37.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3990 12.7960 38.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5720 12.5290 38.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6310 11.9770 36.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 12.7680 35.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2110 13.3630 33.9040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9430 14.8480 34.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9170 12.5730 33.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1360 15.0660 35.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 14.2670 35.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 29.2420 13.0820 32.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 28.8840 11.7820 32.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3830 14.2480 31.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9540 13.4140 39.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0630 12.4600 40.9630 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4790 12.5090 41.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 12.7680 42.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4750 11.8870 42.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6680 12.9410 41.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 12.8600 43.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6630 12.6510 43.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7260 13.2470 42.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4230 13.1960 44.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0890 13.3850 43.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4470 13.4120 42.3100 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 11.1190 40.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 13.3310 45.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0670 14.6340 46.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8520 12.2020 46.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 14.6990 47.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 12.2740 47.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 13.5320 48.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3140 11.3510 48.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 13.3860 49.7820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 12.0760 49.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 11.4300 51.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 1 1 0 5 4 1 1 7 6 1 0 8 5 1 0 8 6 1 0 9 7 1 0 10 9 1 0 10 5 1 0 11 6 1 0 11 12 1 6 13 11 1 0 14 2 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M CHG 1 6 1 M END > (183) CC(C)[NH+]1CCCC(CNC(=O)C[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)C1 > (183) -10.300 $$$$ 41_9GIO_II2609030927446755227209a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.7350 12.7890 41.2390 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1770 12.8460 41.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2520 12.1400 43.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4910 12.8640 44.0680 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1760 13.0440 43.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2660 13.2950 44.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9040 13.4280 44.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4690 13.3180 43.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1610 13.4270 42.8890 F 0 0 0 0 0 0 0 0 0 0 0 0 24.3660 13.1000 42.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7450 12.9940 42.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 13.6600 39.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 13.1030 38.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3580 13.5850 38.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 11.6870 38.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 13.5230 37.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5550 14.1180 36.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6400 13.3150 37.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7520 14.5100 35.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8210 13.7020 36.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3780 14.3070 35.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8740 14.3250 36.1380 F 0 0 0 0 0 0 0 0 0 0 0 0 24.0530 12.7100 38.4500 F 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 11.4200 40.8240 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7040 13.3920 46.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 14.6810 46.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 12.2410 46.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 14.7110 48.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2550 12.2750 48.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5160 13.5210 48.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 11.3270 49.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9050 13.3420 50.0820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8310 12.0240 50.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 11.3440 51.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 1 0 13 14 1 6 15 13 1 0 16 13 1 0 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 20 1 0 21 19 2 0 22 17 1 0 23 18 1 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 32 2 0 33 31 1 0 34 33 1 0 M END > (184) CC(O)(C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)c1c(F)cccc1F > (184) -10.400 $$$$ 41_9GIO_II2609030927446755227346a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 25.3510 12.9990 44.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 12.9080 44.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5730 12.7190 42.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2640 12.6300 42.4960 F 0 0 0 0 0 0 0 0 0 0 0 0 24.4950 12.6250 41.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 12.7210 41.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 12.9160 43.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 12.9950 43.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 28.5600 13.1490 42.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2410 12.2440 41.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 12.6230 40.8630 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7670 13.1970 45.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8450 12.1250 49.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 11.3550 48.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9020 13.4320 49.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2750 12.2350 47.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5520 13.5160 48.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8750 12.1010 46.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4470 14.6500 47.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0660 14.5270 46.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1080 11.5290 51.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 11.5500 40.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 13.9540 40.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 13.7810 38.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 14.0090 37.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5440 13.3500 38.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8110 13.8370 36.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5060 13.1630 36.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5320 13.1380 38.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5910 13.4030 35.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9060 14.0690 35.7140 F 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 13.1920 34.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9670 12.0160 33.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 14.1670 33.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 11.8250 32.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7820 13.9730 32.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2700 12.8030 31.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 24 1 0 26 24 1 0 27 25 2 0 28 26 1 0 29 26 2 0 30 28 2 0 30 27 1 0 31 27 1 0 32 30 1 0 33 32 2 0 34 32 1 0 35 33 1 0 36 34 2 0 37 36 1 0 37 35 2 0 M END > (185) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cn3cc(F)c(-c4ccccc4)cc3=O)ccn2n1 > (185) -10.700 $$$$ 41_9GIO_II2609030927446755227423a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 27.0170 13.3770 38.1050 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2890 13.3710 37.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 13.2740 37.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7220 13.3270 38.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7360 12.9860 35.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7120 14.2700 35.1180 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4020 14.4060 34.3380 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6410 15.1670 33.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6290 14.4330 32.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 14.4130 34.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7580 13.7640 32.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3120 15.0510 35.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9720 15.3010 34.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0580 13.8570 39.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1700 12.7510 40.6070 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5200 12.7350 41.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0590 12.9390 41.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5890 13.8880 42.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7310 12.6160 41.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3310 13.4500 42.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5980 13.7630 43.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7140 12.7900 42.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2930 13.6220 43.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9790 13.2870 43.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4570 12.4730 41.8950 F 0 0 0 0 0 0 0 0 0 0 0 0 27.0190 11.4670 39.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5490 14.1510 45.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4390 13.3100 46.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 15.4540 45.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6940 13.8410 47.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1630 16.0140 46.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0550 15.1820 47.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5140 17.2220 46.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3450 15.8960 48.8240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6300 17.0910 48.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9830 18.1590 49.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 1 1 0 4 3 2 0 5 3 1 0 6 5 1 0 7 6 1 0 8 7 1 0 9 8 1 0 10 6 1 0 11 9 1 0 11 10 1 0 7 12 1 1 13 12 1 0 14 1 1 0 15 14 1 0 16 15 1 0 17 15 1 0 18 16 1 0 19 17 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 2 0 23 20 1 0 24 22 1 0 24 23 2 0 25 22 1 0 15 26 1 6 27 23 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 34 2 0 35 33 1 0 36 35 1 0 M CHG 1 6 1 M END > (186) CCC1CCCC[NH+]1CC(=O)N(C)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (186) -10.200 $$$$ 41_9GIO_II2609030927446755228325a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 26.6170 12.1170 38.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 12.6440 37.3090 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1800 12.4330 36.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 12.1470 34.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7510 14.0220 37.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1050 14.2200 37.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 15.1600 37.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6360 15.5110 37.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4840 16.4510 37.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8320 16.6310 37.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4830 17.8270 37.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 28.9510 18.9260 36.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6870 12.9060 39.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 12.8430 40.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3550 13.8630 41.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1960 13.0090 42.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 14.1100 42.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 12.9810 41.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6970 13.1560 43.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0640 13.1570 43.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 22.9720 13.0840 42.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8600 13.2280 44.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4780 13.2030 44.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6470 13.0560 42.8110 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8070 11.5210 41.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3940 13.3510 45.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8060 14.6420 46.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4930 12.2260 46.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2930 14.6970 47.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0120 12.2860 47.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4000 13.5300 48.4250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 11.3590 48.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 13.3740 49.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 12.0650 49.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0880 11.4090 50.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 6 4 3 1 0 5 2 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 9 1 0 11 10 1 0 12 11 1 0 13 1 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 1 0 19 16 2 0 20 19 1 0 20 17 1 0 21 18 2 0 22 19 1 0 23 21 1 0 23 22 2 0 24 21 1 0 14 25 1 1 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M CHG 1 1 1 M END > (187) CCC([NH2+]C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21)c1ccc(OC)cc1 > (187) -11.500 $$$$ 41_9GIO_II2609030927446755229067a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.8620 12.4410 41.2360 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2910 12.7810 41.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5630 12.1610 43.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7230 12.7400 44.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3830 12.7030 43.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4930 12.8440 44.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1140 12.7780 44.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6400 12.5820 43.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3200 12.5030 43.0940 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5110 12.4640 42.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9030 12.5480 42.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4280 13.3420 40.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8010 12.8450 38.6420 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4880 13.1350 36.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1610 11.7380 36.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5420 13.9130 37.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 11.6740 38.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 13.7690 35.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6550 14.7540 33.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8840 14.1340 34.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6430 15.0030 32.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 14.6030 33.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1800 13.9980 34.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2680 15.1650 33.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 11.0810 40.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 13.0310 46.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5050 14.3140 46.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 11.9700 47.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 14.4290 47.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 12.0940 48.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 13.3310 48.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4250 11.2380 49.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 13.2460 50.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9690 11.9770 50.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1650 11.3940 51.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 1 1 0 11 5 1 0 12 1 1 0 13 12 1 1 15 14 1 0 16 14 1 0 16 13 1 0 17 15 1 0 17 13 1 0 18 14 1 0 20 19 2 0 20 18 1 0 21 19 1 0 22 21 2 0 23 22 1 0 23 18 2 0 24 19 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (188) Cc1cc(N2CCC(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)ncn1 > (188) -10.700 $$$$ 41_9GIO_II2609030927446755229067c RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 26.9670 12.4520 41.0460 C 0 0 1 0 0 0 0 0 0 0 0 0 28.3830 12.4960 41.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3880 11.8290 42.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5830 12.5620 43.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 12.7940 43.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3500 13.1070 44.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0160 13.3200 44.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6450 13.2280 42.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3640 13.4150 42.4490 F 0 0 0 0 0 0 0 0 0 0 0 0 24.5800 12.9420 41.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9340 12.7440 42.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8430 13.4260 39.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1230 12.8330 38.4520 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9690 13.1650 36.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2880 11.9010 36.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1800 13.9190 37.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0380 11.9060 37.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8750 13.8420 34.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7440 15.2740 33.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9220 14.6100 34.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5990 15.2010 32.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6360 14.4500 33.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7160 13.7720 34.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.8450 16.1200 32.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7400 11.1210 40.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7160 13.1890 45.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8720 14.4740 46.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 12.0290 46.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 14.4910 47.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2690 12.0500 47.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 13.2910 48.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 11.0910 48.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7360 13.0990 49.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8110 11.7760 49.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1140 11.0840 51.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 1 15 14 1 0 16 14 1 0 16 13 1 0 17 15 1 0 17 13 1 0 18 14 1 0 20 18 1 0 20 19 2 0 21 19 1 0 22 21 2 0 23 22 1 0 23 18 2 0 24 19 1 0 1 25 1 6 26 6 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 32 1 0 34 33 2 0 35 34 1 0 M END > (189) Cc1cc(N2CCC(C[C@@]3(O)CCOc4c(-c5ccn6nc(N)nc6c5)cc(F)cc43)C2)ncn1 > (189) -10.100 $$$$ 41_9GIO_II2609030927446755229094a RDKit 3D 36 40 0 0 0 0 0 0 0 0999 V2000 26.6550 13.9510 40.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0730 12.9510 41.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5330 13.1510 44.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1700 13.0130 44.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 13.0920 43.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7660 12.8260 43.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 12.9540 42.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7990 13.2010 44.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6890 12.7910 42.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6860 12.6220 43.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 13.2750 41.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4630 12.6800 42.8290 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 13.3170 46.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8940 12.1720 50.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 11.4220 49.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0510 13.4700 50.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3800 12.3180 48.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 13.5830 48.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 12.2130 46.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6590 14.7270 47.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2960 14.6290 46.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1170 11.5540 51.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 11.6060 40.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 13.3420 38.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9580 12.7520 37.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1800 12.7300 38.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 12.1820 36.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2910 13.1840 36.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0420 13.3980 36.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5840 13.8820 34.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1320 14.2950 36.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6640 14.7810 34.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4440 14.9830 34.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0790 13.6620 34.0460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 21.9520 14.4880 36.7360 F 0 0 0 0 0 0 0 0 0 0 0 0 22.5660 15.8450 34.4400 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 2 1 0 7 5 2 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 2 1 0 11 10 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 0 25 24 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 28 2 0 30 28 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 34 30 1 0 35 31 1 0 36 33 1 0 M END > (190) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CNC(=O)Cc3cc(F)c(F)cc3Cl)ccn2n1 > (190) -11.500 $$$$ 41_9GIO_II2609030927446755229435a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.8650 12.7800 40.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2830 12.5850 40.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5310 13.4460 42.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6160 13.1550 43.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 13.1460 42.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3540 13.2850 43.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9860 13.2500 43.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5680 13.0680 42.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2580 13.0280 41.9090 F 0 0 0 0 0 0 0 0 0 0 0 0 24.4880 12.9220 41.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 12.9660 41.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 13.8740 39.1730 C 0 0 1 0 0 0 0 0 0 0 0 0 27.9820 14.5260 38.5690 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4420 15.0810 37.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 14.1140 36.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0330 13.3410 37.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2210 12.4270 37.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 28.6340 15.6030 39.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1050 15.8250 39.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9580 14.0520 35.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8860 14.8650 35.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 13.1870 34.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3840 14.8190 33.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 13.1400 33.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9460 13.9560 32.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4770 11.5220 39.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7780 13.4610 45.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 14.7520 45.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7120 12.3860 46.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 14.8610 46.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 12.5030 47.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 13.7470 47.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 11.6340 48.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8610 13.6520 49.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6220 12.3720 49.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 11.7780 50.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 1 0 16 15 1 0 12 16 1 6 17 16 2 0 13 18 1 1 19 18 1 0 20 15 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (191) CCC1CN(c2ccccc2)C(=O)C1[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (191) -10.100 $$$$ 41_9GIO_II2609030927446755229572a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.7660 13.4250 40.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2490 13.2150 41.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6890 14.2460 42.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6710 15.3360 42.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4440 14.7890 41.3980 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2840 14.5690 39.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8800 12.2140 41.1570 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2880 13.1160 44.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9870 13.4660 44.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1780 12.6790 43.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6040 13.3730 42.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8080 12.6180 42.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4680 12.3520 43.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 24.4950 12.9530 41.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8610 11.1040 43.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6040 10.9980 41.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3570 13.7090 42.4360 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 13.2070 45.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 11.8090 49.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3470 11.1240 48.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 13.1300 49.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1680 12.0800 47.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 13.3190 48.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7810 12.0540 46.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 14.5140 47.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9550 14.4910 46.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0010 11.1210 51.0850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 11.8230 39.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1630 15.1820 38.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3750 15.5290 37.7360 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3530 14.5340 36.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 14.0600 36.3830 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2650 13.8250 37.5350 F 0 0 0 0 0 0 0 0 0 0 0 0 25.2450 14.9820 35.6840 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 12.9070 35.6810 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 3 1 0 5 4 1 6 5 1 1 0 6 5 1 0 6 1 1 0 7 1 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 10 2 0 12 7 1 0 13 10 1 0 14 12 1 0 14 11 2 0 15 13 1 0 16 7 1 0 16 15 1 0 17 11 1 0 18 8 1 0 20 19 1 0 21 19 2 0 22 20 2 0 23 22 1 0 23 21 1 0 24 22 1 0 24 18 2 0 25 23 1 0 26 25 2 0 26 18 1 0 27 19 1 0 7 28 1 6 6 29 1 6 30 29 1 0 31 30 1 0 32 31 1 0 32 33 1 1 34 32 1 0 35 32 1 0 M CHG 1 3 1 M END > (192) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C34C[NH2+]CC3C4COCC(F)(F)F)ccn2n1 > (192) -10.400 $$$$ 41_9GIO_II2609030927446755229572b RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 27.7490 13.5520 40.7650 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2030 13.5400 41.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4100 14.7260 42.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2970 15.6860 41.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2220 14.9300 41.1250 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2740 14.5170 39.6710 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9490 12.2980 41.1630 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3810 13.1920 44.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0510 13.4490 44.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2740 12.7840 43.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6450 13.2940 42.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8770 12.6610 42.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5890 12.5490 43.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 24.5370 12.9030 41.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0470 11.3120 43.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 11.1460 41.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3710 13.5400 42.5140 F 0 0 0 0 0 0 0 0 0 0 0 0 25.8010 13.3480 45.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7700 12.1550 50.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3100 11.4310 49.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 13.4540 49.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 12.3330 48.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5900 13.5810 48.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8020 12.2440 46.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5820 14.7270 47.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2010 14.6450 46.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9910 11.5260 51.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3650 11.8350 39.9410 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2130 15.0970 38.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 14.5540 37.3810 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7590 15.1180 36.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8110 14.0480 36.2160 C 0 0 1 0 0 0 0 0 0 0 0 0 24.5940 14.5950 35.9870 F 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 13.5250 35.0540 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 13.0470 37.1060 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 6 3 2 1 0 4 3 1 0 5 4 1 6 5 1 1 0 6 5 1 0 6 1 1 0 7 1 1 0 9 8 2 0 10 8 1 0 11 9 1 0 12 10 2 0 12 7 1 0 13 10 1 0 14 12 1 0 14 11 2 0 15 13 1 0 16 7 1 0 16 15 1 0 17 11 1 0 18 8 1 0 20 19 1 0 21 19 2 0 22 20 2 0 23 22 1 0 23 21 1 0 24 22 1 0 24 18 2 0 25 23 1 0 26 25 2 0 26 18 1 0 27 19 1 0 7 28 1 6 6 29 1 6 30 29 1 0 31 30 1 0 32 31 1 0 32 33 1 6 34 32 1 0 35 32 1 0 M CHG 1 3 1 M END > (193) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C34C[NH2+]CC3C4COCC(F)(F)F)ccn2n1 > (193) -10.200 $$$$ 41_9GIO_II2609030927446755231955a RDKit 3D 35 39 0 0 0 0 0 0 0 0999 V2000 27.5950 13.1650 40.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2640 11.9840 41.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5960 13.0760 44.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2690 13.2420 43.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 12.6690 43.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 13.0080 42.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 12.4230 42.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8480 12.5010 43.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 24.8830 12.6050 41.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8790 12.3600 42.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4720 11.4130 41.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6590 13.1700 42.2270 F 0 0 0 0 0 0 0 0 0 0 0 0 25.9360 13.3240 45.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7730 12.4040 50.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 11.5910 48.9690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 13.7020 49.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 12.4400 47.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 13.7410 48.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0190 12.2560 46.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4720 14.8480 47.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 14.6770 46.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 11.8490 51.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7220 10.9290 40.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8560 12.9740 39.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5220 12.5610 37.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1900 12.9840 37.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 13.8280 36.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9060 14.3160 35.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5760 14.1070 36.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2330 14.7000 34.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5670 13.7310 36.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8900 14.9370 34.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2270 13.9710 36.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9010 14.5740 35.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6160 14.8020 35.0880 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 7 5 2 0 7 2 1 0 8 5 1 0 9 7 1 0 9 6 2 0 10 8 1 0 11 10 1 0 11 2 1 0 12 6 1 0 13 3 1 0 15 14 1 0 16 14 2 0 17 15 2 0 18 17 1 0 18 16 1 0 19 17 1 0 19 13 2 0 20 18 1 0 21 20 2 0 21 13 1 0 22 14 1 0 2 23 1 6 24 1 1 0 25 24 1 0 26 25 1 0 27 26 1 0 28 27 2 0 29 27 1 0 30 29 2 0 31 29 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 35 34 1 0 M END > (194) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)CCCNC(=O)c3ccc(F)cc3)ccn2n1 > (194) -11.200 $$$$ 41_9GIO_II2609030927446755232010a RDKit 3D 37 42 0 0 0 0 0 0 0 0999 V2000 27.3460 12.6900 40.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 28.7180 12.9050 40.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7370 12.2440 42.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 12.8810 42.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 12.8500 42.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4680 12.9520 43.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1380 12.8920 42.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8600 12.7350 41.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5850 12.6660 41.2020 F 0 0 0 0 0 0 0 0 0 0 0 0 24.8820 12.6580 40.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2280 12.7480 41.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2110 13.6620 38.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4340 14.9850 38.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1270 15.4400 37.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 13.1970 37.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 14.2920 36.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3890 12.0520 37.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 27.9910 15.9330 39.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 16.4280 36.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 14.3870 35.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5380 14.5840 35.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3290 14.2940 34.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6120 14.6520 34.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3970 14.3620 33.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0410 14.5350 33.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0010 14.2280 33.8210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27.2890 11.3280 39.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7440 13.0880 44.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0060 14.3900 45.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7400 11.9620 45.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2430 14.4590 46.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9950 12.0380 46.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2390 13.2950 47.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0560 11.1190 47.9220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4650 13.1530 48.8650 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 11.8450 49.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 11.2010 50.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 2 0 14 13 1 0 15 12 1 0 16 15 1 0 16 14 1 0 17 15 2 0 18 13 1 0 19 14 1 0 20 16 1 0 21 20 2 0 22 20 1 0 23 21 1 0 24 22 2 0 25 24 1 0 25 23 2 0 26 22 1 0 1 27 1 6 28 6 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 30 1 0 33 32 1 0 33 31 1 0 34 32 2 0 35 33 1 0 36 35 2 0 36 34 1 0 37 36 1 0 M END > (195) Cc1c([C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)c(=O)n(-c2ccccc2Cl)n1C > (195) -10.200 $$$$ 41_9GIO_II2609030927446755235081a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 27.1750 12.4210 40.9570 C 0 0 1 0 0 0 0 0 0 0 0 0 28.5750 12.4010 41.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5020 11.7850 42.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7330 12.6210 43.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 12.8630 43.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5010 13.2320 44.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1780 13.4540 43.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8330 13.3110 42.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5620 13.5080 42.2300 F 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 12.9710 41.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1260 12.7680 42.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1540 13.4050 39.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 14.3310 39.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0580 15.8190 39.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 16.5320 38.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5420 17.8890 38.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 18.5610 39.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8990 16.5270 40.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5290 17.8870 40.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 15.9240 42.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3390 18.5890 41.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9340 16.6260 43.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5070 18.0400 43.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3230 18.6720 44.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 15.9000 37.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8780 11.0900 40.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8420 13.3610 45.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1110 14.6620 46.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 12.2290 46.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4150 14.7230 47.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 12.2950 47.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4700 13.5520 48.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3490 11.3690 48.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 13.4020 49.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6540 12.0900 49.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8520 11.4380 51.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 2 0 18 14 1 0 19 18 2 0 19 17 1 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 1 0 24 23 2 0 25 15 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 33 1 0 35 34 2 0 36 35 1 0 M END > (196) Cc1ccc2[nH]c(=O)ccc2c1CC[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (196) -11.100 $$$$ 41_9GIO_II2609030927446755238765a RDKit 3D 35 38 0 0 0 0 0 0 0 0999 V2000 27.3610 14.3280 37.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 14.0310 39.0990 C 0 0 1 0 0 0 0 0 0 0 0 0 29.2490 15.0190 39.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7950 16.2490 39.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 28.9320 17.4750 39.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4430 17.6350 38.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 28.3770 18.6110 40.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 18.0990 41.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7880 18.8390 42.6170 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6460 19.2170 43.2310 F 0 0 0 0 0 0 0 0 0 0 0 0 28.5170 19.9510 42.3840 F 0 0 0 0 0 0 0 0 0 0 0 0 28.4810 18.0640 43.4790 F 0 0 0 0 0 0 0 0 0 0 0 0 27.1450 13.8580 40.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1050 12.5250 41.1070 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4210 12.1020 41.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0570 12.6480 42.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7290 13.0150 42.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 12.5970 41.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4350 12.8420 43.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7460 12.9050 43.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7310 12.7170 42.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4570 12.9510 44.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1010 12.8910 44.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4320 12.6630 42.5730 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 11.4700 40.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8190 13.1460 45.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 14.4800 46.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 12.0460 46.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3730 14.6020 47.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2810 12.1770 48.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4920 13.4630 48.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 11.2930 49.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8140 13.3750 49.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7510 12.0670 50.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9900 11.4680 51.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 5 1 0 8 7 1 0 9 8 1 0 9 10 1 1 11 9 1 0 12 9 1 0 13 2 1 0 14 13 1 0 15 14 1 0 16 14 1 0 17 15 1 0 18 16 2 0 19 16 1 0 20 19 1 0 20 17 1 0 21 18 1 0 22 19 2 0 23 21 2 0 23 22 1 0 24 21 1 0 14 25 1 6 26 22 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 30 2 0 33 31 1 0 34 33 2 0 34 32 1 0 35 34 1 0 M END > (197) CC(CNC(=O)CCC(F)(F)F)C[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (197) -10.000 $$$$ 41_9GIO_II2609030927446755238852a RDKit 3D 36 41 0 0 0 0 0 0 0 0999 V2000 26.7630 12.4040 41.0860 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1810 12.6880 41.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3410 12.0710 42.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4990 12.7340 43.9270 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 12.8040 43.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2620 13.0690 44.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9010 13.1800 44.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4730 13.0250 42.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1680 13.1290 42.7150 F 0 0 0 0 0 0 0 0 0 0 0 0 24.3750 12.7720 41.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7550 12.6680 42.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5000 13.2150 39.7830 C 0 0 2 0 0 0 0 0 0 0 0 0 27.3030 13.4500 37.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8820 12.5000 38.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1920 14.7900 38.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 26.7820 11.3000 38.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2790 14.5300 39.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2600 13.1820 36.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2530 15.7670 37.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8810 16.9930 37.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6250 15.4710 37.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8410 17.9010 36.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5850 16.3830 37.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1930 17.5980 36.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2030 13.9740 38.3750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.7390 10.9990 40.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6960 13.2370 45.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0490 14.5510 46.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 12.1330 46.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4390 14.6500 47.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1720 12.2400 48.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5020 13.5060 48.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3130 11.3470 49.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 13.3980 49.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 12.0930 50.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 11.4780 51.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 14 12 1 0 14 13 1 0 15 13 1 0 16 14 2 0 17 15 1 0 12 17 1 1 18 13 1 0 15 19 1 6 20 19 2 0 21 19 1 0 22 20 1 0 23 21 2 0 24 23 1 0 24 22 2 0 25 21 1 0 1 26 1 6 27 6 1 0 28 27 1 0 29 27 2 0 30 28 2 0 31 29 1 0 32 31 1 0 32 30 1 0 33 31 2 0 34 32 1 0 35 34 2 0 35 33 1 0 36 35 1 0 M END > (198) CN1C(=O)C([C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)CC1c1ccccc1Cl > (198) -10.000 $$$$ 41_9GIO_II2609030927446755239110a RDKit 3D 37 43 0 0 0 0 0 0 0 0999 V2000 25.1510 13.1390 44.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7810 13.2120 44.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3380 13.0990 43.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0260 13.1650 42.8480 F 0 0 0 0 0 0 0 0 0 0 0 0 24.2320 12.9220 42.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6190 12.8550 42.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 12.9520 43.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3860 12.9140 43.9680 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2660 12.3930 42.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0180 13.0470 41.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6190 12.6640 41.1230 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6060 13.2670 46.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 11.9990 50.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2980 11.2840 49.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 13.3110 49.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1320 12.2060 48.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 13.4580 48.6900 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6940 12.1390 46.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 14.6250 47.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 14.5650 46.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 11.3480 51.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 11.2670 40.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 13.4470 39.8030 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2870 12.6760 38.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4790 13.9090 38.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 12.1550 37.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 14.3720 37.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 13.2700 36.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6130 13.2040 35.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 11.8740 34.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 14.2920 34.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6810 11.7500 33.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 14.1720 33.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 12.8940 32.6550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 15.0810 32.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9210 13.0240 31.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 14.3760 31.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 23 24 1 6 25 23 1 0 26 24 1 0 27 25 1 0 28 27 1 0 28 26 1 0 29 28 1 0 30 29 1 0 31 29 2 0 32 30 2 0 33 31 1 0 34 33 1 0 34 32 1 0 35 33 2 0 36 34 1 0 37 36 2 0 37 35 1 0 M END > (199) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)C3CCN(c4ccn5ccnc5c4)CC3)ccn2n1 > (199) -11.200 $$$$ 41_9GIO_II2609030927446755239790a RDKit 3D 35 40 0 0 0 0 0 0 0 0999 V2000 25.2160 13.2270 44.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8550 13.2930 44.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4480 13.1770 43.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1410 13.2130 42.8190 F 0 0 0 0 0 0 0 0 0 0 0 0 24.3720 13.0160 42.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7500 12.9780 42.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1550 13.0350 43.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4710 12.9140 44.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 28.2980 12.2550 43.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1980 12.9590 41.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7680 12.8090 41.2400 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6240 13.3290 46.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7650 11.9700 50.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4550 11.2690 49.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 13.2910 50.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2060 12.2170 48.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 13.4670 48.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8120 12.1780 46.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1990 14.6570 48.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8280 14.6230 46.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 11.2920 51.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6700 11.4460 40.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5720 13.7060 39.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 13.0560 38.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9370 12.7030 38.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4970 12.7140 37.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0620 12.0780 36.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6600 12.1600 36.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3760 12.9040 38.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3070 11.7380 36.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9020 11.8270 36.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3780 11.1520 35.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 11.2420 34.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2190 10.9030 34.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 31.0630 10.6900 34.2880 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 1 0 5 3 2 0 6 5 1 0 7 6 2 0 7 1 1 0 8 7 1 0 9 8 1 0 10 9 1 0 11 6 1 0 11 10 1 0 12 1 1 0 14 13 1 0 15 13 2 0 16 14 2 0 17 16 1 0 17 15 1 0 18 16 1 0 18 12 2 0 19 17 1 0 20 19 2 0 20 12 1 0 21 13 1 0 11 22 1 6 23 11 1 0 24 23 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 1 0 29 26 2 0 30 27 2 0 31 28 1 0 31 27 1 0 32 30 1 0 33 31 2 0 34 33 1 0 34 32 2 0 35 32 1 0 M END > (200) Nc1nc2cc(-c3cc(F)cc4c3OCC[C@]4(O)Cc3cc4cc(Br)ccc4[nH]c3=O)ccn2n1 > (200) -10.200 $$$$ 41_9GIO_II2609030927446755240185a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.7060 12.6210 41.0790 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1320 12.8460 41.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2720 12.1990 42.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4290 12.8450 43.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1100 12.9310 43.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1770 13.1570 44.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8140 13.2270 44.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3980 13.0800 42.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0910 13.1340 42.6640 F 0 0 0 0 0 0 0 0 0 0 0 0 24.3140 12.8780 41.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6930 12.8230 42.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4570 13.5740 39.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7240 12.9840 38.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 14.7320 39.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4580 13.6530 37.5880 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9190 14.4400 34.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 23.6950 14.1040 35.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 13.3610 35.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0480 13.3360 37.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5110 13.2700 36.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5010 14.7260 33.4690 C 0 0 1 0 0 0 0 0 0 0 0 0 25.1940 13.7640 32.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9900 14.6840 33.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5770 11.2550 40.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5950 13.2940 45.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8780 14.6000 46.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7170 12.1650 46.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2540 14.6700 47.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 12.2400 48.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3750 13.5020 48.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3180 11.3180 48.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7340 13.3610 49.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 12.0440 50.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 11.3970 51.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 12 2 0 15 13 1 1 16 17 1 1 18 16 1 0 19 17 1 0 19 15 1 0 20 18 1 0 20 15 1 0 21 16 1 0 21 22 1 6 23 21 1 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M END > (201) CC(C)C1CCC(NC(=O)[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)CC1 > (201) -12.300 $$$$ 41_9GIO_II2609030927446755240768a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 28.7840 13.7460 38.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6630 14.0610 37.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3170 14.3450 35.6550 C 0 0 2 0 0 0 0 0 0 0 0 0 26.6330 13.0620 36.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3810 15.4260 35.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1210 12.9000 36.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9070 15.3670 37.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0830 14.8820 36.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 23.9530 14.0180 35.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1620 14.4450 34.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5070 14.7920 33.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4180 13.8650 39.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9560 12.5520 40.3480 C 0 0 1 0 0 0 0 0 0 0 0 0 28.1310 11.8200 41.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 12.7890 41.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6040 12.5820 42.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5410 12.8690 41.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 12.9250 42.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5770 12.8180 43.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 23.5910 13.1060 42.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3060 13.1550 43.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9580 13.2530 43.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3000 13.1970 41.7220 F 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 11.7090 39.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6650 13.2960 45.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9700 14.5990 45.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6970 12.1750 45.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2940 14.6700 47.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0440 12.2530 47.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3350 13.5080 47.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 11.3360 48.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6350 13.3700 49.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5350 12.0590 49.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 11.4160 50.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 1 0 5 3 1 0 6 4 1 0 6 2 1 0 7 5 1 0 7 2 1 0 3 8 1 1 9 8 1 0 10 9 1 0 11 10 3 0 12 1 1 0 13 12 1 0 14 13 1 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 18 1 0 19 16 1 0 20 17 2 0 21 18 1 0 22 20 1 0 22 21 2 0 23 20 1 0 13 24 1 6 25 21 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M CHG 1 2 1 M END > (202) C#CCOC1CC[NH+](CC[C@@]2(O)CCOc3c(-c4ccn5nc(N)nc5c4)cc(F)cc32)CC1 > (202) -10.000 $$$$ 41_9GIO_II2609030927446755243291a RDKit 3D 34 38 0 0 0 0 0 0 0 0999 V2000 26.9870 12.5990 40.7380 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4370 12.8100 41.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6480 12.1480 42.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8520 12.7990 43.5270 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5090 12.7840 43.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6200 12.9030 44.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2410 12.8770 44.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7670 12.7240 42.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4460 12.6810 42.5820 F 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 12.6190 41.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0300 12.6780 41.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 13.6310 39.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8390 13.2260 38.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 12.5080 37.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8980 12.0460 37.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2410 12.3530 36.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7950 13.3430 35.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0700 13.1870 33.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 12.0820 33.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 11.2370 35.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2200 11.1090 34.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0110 14.5470 35.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5000 9.9620 36.6210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.8560 11.2600 40.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 13.0480 45.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 14.2090 46.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 12.0680 46.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3060 14.2900 47.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2350 12.1600 47.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9860 13.2770 48.3160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0740 11.3700 48.9830 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3100 13.1740 49.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7240 12.0350 49.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7560 11.4900 51.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 10 8 1 0 11 10 2 0 11 5 1 0 11 1 1 0 12 1 1 0 13 12 1 0 14 13 1 0 15 14 2 0 16 14 1 0 17 16 2 0 18 17 1 0 19 18 2 0 20 16 1 0 21 20 2 0 21 19 1 0 22 17 1 0 23 20 1 0 1 24 1 6 25 6 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 31 1 0 33 32 2 0 34 33 1 0 M END > (203) Cc1cccc(Cl)c1C(=O)NC[C@@]1(O)CCOc2c(-c3ccn4nc(N)nc4c3)cc(F)cc21 > (203) -10.200 $$$$ 41_9GIO_II260903093942179600753a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.3300 12.8410 38.0900 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6200 13.0060 39.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8590 13.5410 39.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4560 13.4770 41.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 13.6940 41.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5100 13.6610 38.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 13.5110 36.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1400 14.7320 33.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 24.1770 15.2450 32.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 14.3550 34.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0840 15.1910 33.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3430 13.7910 35.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3370 14.6470 34.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5810 14.3650 35.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2260 13.7990 36.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4900 14.6240 32.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6890 11.4630 37.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6130 13.1480 42.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2210 13.0860 43.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2900 12.9540 42.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3870 12.8030 44.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5780 12.6600 43.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0670 12.5750 44.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8810 12.6830 46.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 13.8400 46.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 11.4790 46.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 13.8000 48.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 11.4360 47.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7870 12.5950 48.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 9.6740 45.5840 I 0 0 0 0 0 0 0 0 0 0 0 0 27.3360 12.5420 50.3930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.2240 12.4600 43.1590 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 21 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 29 1 0 32 22 1 0 M END > (204) Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5ccc(Cl)cc5I)nc(N)n4)C3)cc21 > (204) -11.000 $$$$ 41_9GIO_II260903093942179609358b RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.7390 12.6630 37.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9640 12.9620 39.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2160 13.3910 39.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7180 13.3440 41.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9230 13.4470 41.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9610 13.3750 38.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1800 13.3530 36.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8140 13.8340 32.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0120 14.5220 32.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 13.8000 34.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0200 14.9380 32.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 13.2090 35.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1780 14.5220 34.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4590 14.6650 35.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9670 14.0760 36.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0160 13.2180 32.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 11.2400 37.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7680 13.1740 42.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 13.1830 43.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4540 13.0390 42.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3540 13.0350 44.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6470 12.8770 43.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0380 12.8670 44.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7270 12.9960 46.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7840 11.7440 46.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0220 14.1450 46.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 11.6330 48.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3790 14.0210 48.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4440 12.7770 48.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 15.7390 46.1210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.6620 15.1090 48.8720 F 0 0 0 0 0 0 0 0 0 0 0 0 22.2980 12.7420 42.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 1 1 0 6 3 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 21 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 28 1 0 32 22 1 0 M END > (205) Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5cccc(F)c5Cl)nc(N)n4)C3)cc21 > (205) -10.200 $$$$ 41_9GIO_II260903093942179613171a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 25.5600 12.6730 38.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8270 12.6950 39.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0870 13.1450 40.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 13.7130 41.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3620 14.4360 41.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 13.5710 39.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7470 13.3420 37.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0570 14.7550 33.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0350 15.2410 32.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6850 14.2970 34.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9790 15.0940 33.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4110 13.7240 35.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3150 14.5130 34.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 14.1460 36.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3540 13.5710 37.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3920 14.7510 33.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 11.3450 37.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4850 13.4330 42.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0630 13.2870 43.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.1600 13.3290 42.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2030 13.0250 44.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4100 13.0610 43.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8710 12.9270 44.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6560 12.8430 46.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 13.9320 47.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5990 11.5950 47.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5960 13.7860 48.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 11.4510 48.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5360 12.5400 49.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9500 9.9100 49.1010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 22.0520 12.9530 43.3410 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 3 1 0 6 1 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 21 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 22 1 0 M END > (206) Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5cccc(Cl)c5)nc(N)n4)C3)cc21 > (206) -11.500 $$$$ 41_9GIO_II260903093942179623256a RDKit 3D 32 36 0 0 0 0 0 0 0 0999 V2000 25.3810 12.7090 38.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 24.6740 12.9560 39.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 13.4180 40.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5240 13.3450 41.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7370 13.4810 41.4830 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 13.4580 38.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 13.3950 36.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3890 14.5830 33.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4670 15.1230 32.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8970 14.2270 34.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3500 15.1070 33.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4950 13.6450 35.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5490 14.5610 34.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7520 14.3080 35.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3470 13.7270 36.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 14.4300 32.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6450 11.3000 37.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6500 13.1070 42.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2090 13.2180 43.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3480 12.8200 42.2990 N 0 0 0 0 0 0 0 0 0 0 0 0 25.3470 13.0110 44.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6080 12.6100 43.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0490 12.6940 44.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 13.0740 46.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 11.8630 46.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0250 14.2750 46.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4190 11.8440 48.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4620 14.2610 48.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6590 13.0450 48.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7060 16.1740 46.0580 I 0 0 0 0 0 0 0 0 0 0 0 0 27.3030 13.0240 50.8770 I 0 0 0 0 0 0 0 0 0 0 0 0 22.2730 12.3200 43.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 3 1 0 5 4 2 0 6 3 1 0 6 1 1 0 7 1 1 0 9 8 1 0 10 8 1 0 11 9 2 0 12 10 2 0 12 7 1 0 13 11 1 0 13 10 1 0 14 13 2 0 15 14 1 0 15 7 2 0 16 8 1 0 1 17 1 6 18 4 1 0 19 18 2 0 20 18 1 0 21 19 1 0 22 20 2 0 23 22 1 0 23 21 2 0 24 21 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 26 1 0 31 29 1 0 32 22 1 0 M END > (207) Cn1ncc2ccc(C3(O)CN(C(=O)c4cc(-c5ccc(I)cc5I)nc(N)n4)C3)cc21 > (207) -11.100 $$$$ 41_9GIO_II260903094005033413464a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 25.5050 12.5940 40.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 25.0420 13.2740 39.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9140 12.9170 38.1290 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9710 11.5040 37.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4070 13.5390 36.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2990 13.9480 35.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0440 13.7190 36.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 14.5150 34.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5830 14.2820 35.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4920 14.6820 34.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6200 13.8160 36.0490 F 0 0 0 0 0 0 0 0 0 0 0 0 23.1380 13.3640 37.5300 F 0 0 0 0 0 0 0 0 0 0 0 0 24.8210 12.8470 41.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4920 13.1110 41.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4630 12.8130 43.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8580 13.3540 42.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6870 13.0810 44.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7830 12.5540 43.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3740 13.3630 44.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4980 13.0100 45.2490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7740 12.6720 44.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0550 13.2060 46.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8730 12.3860 47.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7830 10.9810 47.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 12.9550 48.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5060 10.1860 48.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4330 12.1430 49.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3310 10.7550 49.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 14.6630 48.7310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.4050 8.8540 48.3380 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 3 4 1 6 5 3 1 0 6 5 2 0 7 5 1 0 8 6 1 0 9 7 2 0 10 9 1 0 10 8 2 0 11 6 1 0 12 7 1 0 13 1 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 2 0 18 15 1 0 19 16 2 0 19 17 1 0 20 17 1 0 21 18 2 0 21 20 1 0 22 20 1 0 23 22 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 26 2 0 28 27 1 0 29 25 1 0 30 26 1 0 M END > (208) O[C@H](CNc1ncnc2c1ccn2Cc1cc(F)ccc1Cl)c1c(F)cccc1F > (208) -10.900 $$$$ 41_9GIO_II260903094043940602233a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 25.6900 12.5110 40.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7340 13.0110 41.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 14.0350 44.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 14.0570 43.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7060 13.4560 43.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 13.5750 41.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4800 13.2480 44.2330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6090 12.9550 42.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6080 12.6600 43.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2750 12.4670 42.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0050 14.6260 45.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0450 15.7340 45.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 13.4850 46.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 13.4750 47.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5460 12.2350 48.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5250 11.4560 47.3060 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3510 12.1500 46.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3160 14.6140 48.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 13.2940 39.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3430 12.6690 37.7760 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9750 11.2880 37.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3540 13.3710 36.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7850 14.0500 35.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9840 13.3800 37.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8920 14.7140 34.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0750 14.0380 36.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5300 14.7080 35.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0910 14.0910 35.4360 F 0 0 0 0 0 0 0 0 0 0 0 0 23.5090 12.7590 38.2440 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 2 1 0 8 5 2 0 9 7 1 0 10 9 2 0 10 8 1 0 11 3 1 0 11 12 1 6 13 11 1 0 14 13 1 0 15 14 2 0 16 15 1 0 17 16 1 0 17 13 2 0 18 14 1 0 19 1 1 0 20 19 1 0 20 21 1 1 22 20 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 23 1 0 29 24 1 0 M END > (209) Cc1n[nH]cc1C(C)c1cnc(NC[C@@H](O)c2c(F)cccc2F)c2cc[nH]c12 > (209) -10.500 $$$$ 41_9GIO_II260903094043940615709a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 25.7960 12.3040 40.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7740 12.8090 41.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7930 13.8500 44.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8890 13.8220 43.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6390 13.2900 43.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9030 13.3350 42.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 13.1180 44.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 12.7720 42.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5490 12.5150 43.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2790 12.2840 42.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8830 14.4080 45.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 26.5980 14.8590 48.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8380 13.7900 48.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2490 15.7020 47.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5400 13.3410 46.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2470 15.0440 45.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8170 15.2920 49.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2170 14.9700 50.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4940 13.0780 39.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 12.5150 37.8130 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9490 11.1370 37.7970 O 0 0 0 0 0 0 0 0 0 0 0 0 25.4060 13.3450 36.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0300 13.3390 37.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8580 14.0960 35.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1360 14.0690 36.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9770 14.8330 35.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6120 14.8230 35.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5400 12.6030 38.2030 F 0 0 0 0 0 0 0 0 0 0 0 0 27.1600 14.1230 35.5390 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 2 1 0 8 5 2 0 9 7 1 0 10 9 2 0 10 8 1 0 11 3 1 6 13 12 2 0 14 12 1 0 15 13 1 0 15 11 1 0 16 14 1 0 16 11 1 0 17 12 1 0 18 17 1 0 19 1 1 0 20 19 1 0 20 21 1 1 22 20 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 23 1 0 29 24 1 0 M END > (210) CCC1=CCC(c2cnc(NC[C@@H](O)c3c(F)cccc3F)c3cc[nH]c23)CC1 > (210) -10.600 $$$$ 41_9GIO_II260903094043940629917a RDKit 3D 30 34 0 0 0 0 0 0 0 0999 V2000 26.6540 13.0440 39.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4400 12.5400 37.8200 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1860 11.1300 37.7700 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2950 13.2330 37.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9760 13.0920 37.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5210 14.0560 36.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9180 13.7370 36.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4750 14.7100 35.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1680 14.5490 35.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7060 12.3330 38.6480 F 0 0 0 0 0 0 0 0 0 0 0 0 26.7710 14.2460 35.5830 F 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 12.3530 40.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8470 12.6660 41.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0440 12.9320 42.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6800 12.7320 42.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1080 13.2370 43.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2960 12.5130 42.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7800 13.0660 43.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 13.3390 44.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5980 12.7110 43.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4950 13.0400 44.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1580 13.6910 45.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9980 14.9280 46.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 12.5390 46.5970 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2050 14.4270 46.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5840 11.7820 47.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 13.2210 47.5680 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0390 11.2200 48.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0150 13.5790 48.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 12.3290 49.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 5 1 0 11 6 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 16 2 0 19 18 1 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 1 0 23 22 1 0 24 22 1 0 25 23 1 0 24 26 1 1 27 24 1 0 27 25 1 6 28 26 1 0 29 27 1 0 30 29 1 0 30 28 1 0 M CHG 1 22 1 M END > (211) O[C@H](CNc1ncc([NH+]2CCC3CCCCC32)c2[nH]ccc12)c1c(F)cccc1F > (211) -10.900 $$$$ 41_9GIO_II260903094043940633119a RDKit 3D 29 32 0 0 0 0 0 0 0 0999 V2000 26.6000 13.1570 39.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3980 12.6400 37.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0500 11.2510 37.6850 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3340 13.3890 36.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0000 13.3430 37.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 14.1410 35.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9940 14.0210 36.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6330 14.8260 35.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3110 14.7680 35.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6570 12.6240 38.4190 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 14.2110 35.3280 F 0 0 0 0 0 0 0 0 0 0 0 0 25.7970 12.3920 40.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 25.8070 12.8910 41.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9530 13.3760 41.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6360 12.9230 42.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9620 13.8560 43.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2790 12.5330 41.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6990 13.4250 43.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8800 13.9150 44.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5600 12.7990 43.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4210 13.3380 44.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9270 14.4310 45.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 15.7450 45.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6250 13.6720 46.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 16.2720 46.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7000 14.2460 47.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 15.5770 47.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2420 12.3900 46.5200 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8060 17.9220 46.8720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 1 4 2 1 0 5 4 2 0 6 4 1 0 7 5 1 0 8 6 2 0 9 8 1 0 9 7 2 0 10 5 1 0 11 6 1 0 12 1 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 14 1 0 17 15 1 0 18 15 2 0 19 18 1 0 19 16 2 0 20 17 2 0 21 20 1 0 21 18 1 0 22 19 1 0 23 22 2 0 24 22 1 0 25 23 1 0 26 24 2 0 27 26 1 0 27 25 2 0 28 24 1 0 29 25 1 0 M END > (212) O[C@H](CNc1ncc(-c2nc(Cl)ccc2F)c2[nH]ccc12)c1c(F)cccc1F > (212) -10.900 $$$$ 41_9GIO_II260903094043940635509a RDKit 3D 30 33 0 0 0 0 0 0 0 0999 V2000 25.3510 12.5980 40.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4540 13.0040 41.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7250 13.8240 44.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7440 13.8370 43.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5050 13.3600 43.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6370 13.4560 41.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2760 13.2070 44.2040 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3490 12.9490 42.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3580 12.7070 43.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9890 12.5330 42.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9040 14.2620 45.5370 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3600 13.2960 46.6230 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0410 13.8500 47.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7010 13.6250 49.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 14.6030 47.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3170 14.5670 46.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1720 15.0560 48.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7420 11.8220 46.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 11.5110 46.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 13.2670 39.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1470 12.6730 37.7070 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7900 11.2860 37.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1620 13.4040 36.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5500 14.1360 35.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7950 13.3490 37.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6190 14.8000 34.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8510 14.0080 36.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2640 14.7410 35.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8410 14.1920 35.3480 F 0 0 0 0 0 0 0 0 0 0 0 0 23.3610 12.6350 38.1670 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 4 3 2 0 5 3 1 0 6 4 1 0 6 2 2 0 7 5 1 0 8 5 2 0 8 2 1 0 9 7 1 0 10 9 2 0 10 8 1 0 11 3 1 6 12 11 1 0 13 12 1 0 14 13 2 0 15 13 1 0 16 15 1 0 16 11 1 0 17 15 1 0 12 18 1 6 19 18 1 0 20 1 1 0 21 20 1 0 21 22 1 1 23 21 1 0 24 23 2 0 25 23 1 0 26 24 1 0 27 25 2 0 28 27 1 0 28 26 2 0 29 24 1 0 30 25 1 0 M END > (213) CCC1C(=O)N(C)CC1c1cnc(NC[C@@H](O)c2c(F)cccc2F)c2cc[nH]c12 > (213) -10.000 $$$$ 41_9GIO_II260903094122044100209a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 26.9970 13.9000 41.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5760 15.1730 40.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9100 15.8890 42.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 15.4700 43.3780 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1820 14.2390 43.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 13.4210 42.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2870 12.2230 42.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3540 12.3400 44.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8990 13.5710 44.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5610 12.9560 39.9180 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5550 12.6610 38.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0730 12.9740 39.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 13.3340 38.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7300 13.3700 36.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8320 14.6810 33.2970 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7860 15.2260 32.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5420 14.2750 34.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7990 15.1730 33.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 13.6660 35.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2020 14.5930 34.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5940 14.2970 35.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3650 13.6910 36.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 14.5680 32.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6820 11.2380 37.7520 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1170 14.0300 45.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2440 14.6900 46.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3130 13.8490 46.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9780 14.8820 47.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 28.2170 14.3780 47.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4680 15.5580 49.1670 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6670 16.8490 48.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5100 16.4590 49.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 17.4670 50.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 28 1 0 29 27 2 0 30 28 1 6 31 30 1 0 32 30 1 0 33 31 1 0 33 32 1 0 M END > (214) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cn(C5CCC5)nn4)C3)cc21 > (214) -10.300 $$$$ 41_9GIO_II260903094122044100858b RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.1260 13.8700 41.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 15.0710 40.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 15.8200 42.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0700 15.5030 43.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3850 14.3550 43.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8950 13.5130 42.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 12.4380 43.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 12.6440 44.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0510 13.8090 44.6840 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 12.9050 40.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5370 12.6160 38.1290 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0870 13.0140 39.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9330 13.1970 38.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 13.3450 36.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0060 14.8590 33.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9750 15.3840 32.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 14.3650 34.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9380 15.2270 33.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4010 13.7410 35.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2950 14.6000 34.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.2040 36.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3670 13.5840 37.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3250 14.8540 32.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5560 11.1800 37.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3730 14.3930 45.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 13.8600 47.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 25.7520 14.7950 47.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8620 13.9180 48.5390 C 0 0 2 0 0 0 0 0 0 0 0 0 28.1670 14.5850 48.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4410 12.7540 49.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 14.4490 50.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 12.0450 50.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5020 12.9840 50.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 6 27 26 1 0 28 27 1 1 28 26 1 0 29 28 1 0 30 28 1 0 31 29 1 0 32 30 1 0 33 32 1 0 33 31 1 0 M END > (215) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4CC45CCCCC5)C3)cc21 > (215) -10.300 $$$$ 41_9GIO_II260903094122044101406a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.0250 13.9440 41.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 15.1280 40.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1180 15.8460 42.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7910 15.5210 43.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0480 14.3980 43.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6800 13.5600 42.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0420 12.4290 42.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 12.5920 44.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5700 13.8420 44.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5740 12.9960 39.9240 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5110 12.7030 38.0490 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0710 12.9840 39.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 13.3990 38.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 13.4200 36.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8780 14.7610 33.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8530 15.3200 32.6860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5530 14.3480 34.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8400 15.2550 33.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2980 13.7340 35.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2080 14.6610 34.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5660 14.3490 35.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3070 13.7330 37.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1700 14.6480 32.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6680 11.2900 37.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6830 14.3470 45.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 13.6940 46.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9120 15.4070 46.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8190 14.1720 48.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1750 15.8700 47.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1520 15.2580 48.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3470 16.1110 45.6400 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 27 1 0 M END > (216) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ncccc4Br)C3)cc21 > (216) -10.100 $$$$ 41_9GIO_II260903094122044101408a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1810 13.8170 40.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9120 15.0060 40.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2820 15.7210 41.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0170 15.3720 43.1750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3260 14.2130 43.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8800 13.4180 42.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1800 12.3260 42.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1920 12.4860 44.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9040 13.6330 44.5020 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6680 12.8920 39.7540 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5520 12.6400 37.9050 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1580 12.9400 39.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9340 13.2820 38.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7230 13.3900 36.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9120 14.7480 33.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8940 15.3440 32.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5940 14.3370 34.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8920 15.3030 33.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 13.6930 35.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2600 14.6890 34.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.3880 35.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3660 13.7420 36.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 14.6010 32.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6470 11.2220 37.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0930 14.1020 45.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 14.2620 46.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3550 14.4030 46.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0260 14.6920 47.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 14.7830 47.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2690 14.9610 48.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5820 14.0780 45.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3800 15.3600 49.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6800 16.7450 50.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 32 30 1 0 33 32 1 0 M END > (217) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc(CO)cc4N)C3)cc21 > (217) -10.300 $$$$ 41_9GIO_II260903094122044101554a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 25.7080 12.6680 38.1100 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2770 12.8940 39.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7820 12.9780 39.9750 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0180 13.4310 38.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 13.3500 36.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6050 14.8040 33.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4870 15.2810 32.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 14.3240 34.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5500 15.1060 33.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2750 13.7460 35.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0560 14.5150 35.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5300 14.1190 36.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3950 13.5430 37.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8520 14.8310 32.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 11.2700 37.7920 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2030 13.9160 41.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8870 15.1370 41.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8900 13.4850 42.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 15.8400 42.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 14.3090 43.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 12.3210 43.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9320 15.4600 43.4640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7960 13.7170 44.7320 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3070 12.4580 44.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 14.2280 46.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 15.0520 46.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9650 13.9480 46.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 15.5450 47.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1550 13.3300 46.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 14.4660 48.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 15.2400 48.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 29.8090 13.3480 47.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1200 14.0420 48.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 3 16 1 1 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 20 1 0 22 19 2 0 23 20 1 0 24 21 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 27 1 0 31 28 2 0 31 30 1 0 32 29 2 0 33 32 1 0 33 30 2 0 M END > (218) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cnnc5ccnn45)C3)cc21 > (218) -10.300 $$$$ 41_9GIO_II260903094122044102021a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0490 13.9870 41.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7010 15.2230 40.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 15.9580 42.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7070 15.5910 43.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1020 14.3870 43.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 13.5630 42.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 12.4130 42.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 12.5590 44.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6920 13.7750 44.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6350 13.0320 39.9330 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5940 12.7090 38.0520 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1360 12.9780 39.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9170 13.4440 38.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7500 13.4040 36.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9160 14.6710 33.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8840 15.2150 32.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6030 14.2840 34.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8800 15.1690 33.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3580 13.6900 35.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2600 14.6010 34.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 14.3160 35.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3820 13.7200 37.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 14.5440 32.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7930 11.3010 37.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 14.2870 46.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 15.3080 46.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8480 13.7990 46.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2570 15.8340 47.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.8140 12.7470 46.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 14.4520 48.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1680 15.4750 48.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4550 12.8270 48.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9050 13.8740 48.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 27 2 0 31 28 2 0 31 30 1 0 32 29 2 0 33 32 1 0 33 30 1 0 M END > (219) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ncnc5[nH]ccc45)C3)cc21 > (219) -10.100 $$$$ 41_9GIO_II260903094122044102150a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.0760 13.7130 40.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9860 14.7780 41.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1520 15.4480 42.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5030 15.1750 43.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 14.1580 43.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3520 13.4130 42.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3370 12.4760 42.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0390 12.6540 43.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 13.6620 44.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 12.8370 39.7100 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8200 12.6370 37.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3150 12.6300 39.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 13.4680 38.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8440 13.3490 36.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 14.9050 33.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3830 15.3940 32.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3820 14.3840 34.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4880 15.1940 33.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2880 13.7750 35.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0430 14.5720 34.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5740 14.1460 36.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4800 13.5440 37.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7470 14.9630 32.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1960 11.3170 37.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 25.8130 14.1520 45.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3660 13.1270 46.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4610 12.1950 47.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7420 13.1210 47.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8920 11.2230 48.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1130 12.1170 47.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2370 11.1410 48.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6020 13.9460 46.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6780 10.2260 49.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 28 1 0 33 31 1 0 M CHG 1 32 -1 M END > (220) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc(N)cc4[O-])C3)cc21 > (220) -10.600 $$$$ 41_9GIO_II260903094122044102547a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.8210 13.6530 41.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7260 14.7210 41.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8450 15.4030 42.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 15.1300 43.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 14.1060 43.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0750 13.3440 42.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0760 12.3860 42.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 12.6000 44.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4650 13.6300 44.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 12.7800 40.1920 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6260 12.5200 38.2460 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0890 12.6000 39.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8370 13.3610 38.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 13.2190 37.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 14.6010 33.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7880 15.1410 32.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5540 14.1650 34.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7920 15.0280 33.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3370 13.5670 35.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2010 14.4300 35.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5910 14.0800 36.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 13.4790 37.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1220 14.5380 32.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 11.1770 37.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3520 14.1900 46.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 13.3600 47.2340 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4600 11.9140 47.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5200 13.3700 47.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4420 10.9300 47.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 12.7150 48.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2260 11.6310 49.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9870 10.6680 49.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 6 27 26 1 0 28 26 1 0 29 27 1 0 30 28 1 0 31 29 1 0 31 30 1 0 32 31 1 0 M CHG 1 31 1 M END > (221) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4CC[NH+](C)CC4)C3)cc21 > (221) -10.500 $$$$ 41_9GIO_II260903094122044102676a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 25.5520 12.6980 38.0450 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1280 12.9650 39.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6350 13.0010 39.9050 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8900 13.4180 38.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6900 13.4060 36.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8130 14.7540 33.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7690 15.2990 32.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5150 14.3340 34.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7720 15.2200 33.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2850 13.7280 35.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1690 14.6290 34.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5520 14.3080 36.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3180 13.7000 37.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 14.6580 32.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7310 11.2890 37.7440 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0850 13.9420 41.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 15.1460 40.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7370 13.5460 42.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0960 15.8820 42.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 14.3530 43.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 12.4630 42.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 15.5330 43.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6990 13.7800 44.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 12.6480 44.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8940 14.2540 45.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 14.7340 46.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 14.2580 46.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 15.2490 48.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 29.3880 13.7530 46.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2610 14.7640 47.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1110 15.2730 48.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 30.2040 14.0050 47.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 29.4840 14.6520 48.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 3 16 1 1 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 20 1 0 22 19 2 0 23 20 1 0 24 21 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 1 0 30 27 1 0 31 28 2 0 31 30 1 0 32 29 2 0 33 32 1 0 33 30 2 0 M END > (222) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cncc5nncn45)C3)cc21 > (222) -10.200 $$$$ 41_9GIO_II260903094122044102798a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 26.8050 13.7730 41.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6800 14.8720 41.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9540 15.5550 42.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4460 15.2620 43.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6180 14.1990 43.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2630 13.4260 42.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3840 12.4130 42.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2270 12.5940 44.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9690 13.6900 44.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3850 12.8940 39.8490 C 0 0 1 0 0 0 0 0 0 0 0 0 25.3460 12.6990 37.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 24.8870 12.8780 39.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6750 13.3940 38.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5120 13.4750 36.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7040 14.9690 33.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6790 15.5640 32.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3830 14.5020 34.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6700 15.4700 33.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1280 13.8380 35.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0400 14.8180 34.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4030 14.4600 35.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1460 13.7930 36.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 14.8730 32.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5330 11.3110 37.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 14.2070 45.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4650 13.9250 46.5400 C 0 0 2 0 0 0 0 0 0 0 0 0 27.9900 12.5360 46.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4490 14.0350 48.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2180 11.3920 46.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6740 12.9010 48.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1910 11.5580 48.2840 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2680 10.8800 49.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8640 10.3440 49.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 1 27 26 1 0 28 26 1 0 29 27 1 0 30 28 1 0 31 30 1 6 31 29 1 0 32 31 1 0 33 31 1 0 33 32 1 0 M END > (223) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4CCC5(CC4)CC5)C3)cc21 > (223) -10.400 $$$$ 41_9GIO_II260903094122044103685a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.9460 13.8590 40.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6320 15.0770 40.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9500 15.7840 41.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 15.4020 43.2400 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 14.2150 43.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6380 13.4210 42.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9860 12.2820 42.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9770 12.4060 44.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6110 13.5860 44.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 12.9340 39.7560 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4790 12.6780 37.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0090 12.9560 39.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8280 13.3430 38.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6430 13.4170 36.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7150 14.8000 33.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6610 15.3520 32.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4350 14.3670 34.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6850 15.2860 33.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2180 13.7370 35.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0990 14.6830 34.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5030 14.3660 35.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2820 13.7390 36.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 14.7070 32.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6060 11.2640 37.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 14.0210 45.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7870 14.7500 46.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9530 13.7390 46.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9560 15.1950 47.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0740 14.1440 47.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1060 14.9330 48.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2660 15.3690 49.8090 O 0 0 0 0 0 0 0 0 0 0 0 0 29.3320 13.9510 48.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 30 1 0 32 29 1 0 M CHG 1 31 -1 M END > (224) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc([O-])c(N)c4)C3)cc21 > (224) -10.200 $$$$ 41_9GIO_II260903094122044104011a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.2320 13.9590 40.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 15.1670 40.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2650 15.9340 41.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9950 15.6260 43.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3370 14.4580 43.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9520 13.5940 42.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 12.4760 42.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3420 12.6790 44.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9430 13.8990 44.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7540 12.9760 39.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6380 12.6350 37.9870 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2410 12.9560 39.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9990 13.3320 38.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 13.3300 36.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 14.8610 33.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7530 15.3950 32.7510 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5520 14.3690 34.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7630 15.2180 33.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3580 13.7580 35.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1930 14.5860 34.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5960 14.1810 36.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3980 13.5660 36.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1040 14.8550 32.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7760 11.2140 37.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0950 14.4390 45.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9770 14.7920 46.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3490 14.6470 46.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1230 15.3370 47.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4710 15.1980 47.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3620 15.5710 48.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4760 15.4480 48.4380 I 0 0 0 0 0 0 0 0 0 0 0 0 27.4150 16.0760 49.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 29 1 0 32 30 1 0 M CHG 1 32 -1 M END > (225) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc([O-])c(I)c4)C3)cc21 > (225) -10.100 $$$$ 41_9GIO_II260903094122044104018a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0750 13.9500 41.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 15.1570 40.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1410 15.8900 41.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8720 15.5540 43.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1830 14.3990 43.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 13.5710 42.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 12.4820 42.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1080 12.6690 44.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 13.8370 44.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5930 12.9980 39.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5510 12.6940 37.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0950 12.9740 39.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8840 13.4080 38.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7110 13.4010 36.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8180 14.8520 33.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7630 15.3890 32.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 14.3940 34.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7720 15.2900 33.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3060 13.7690 35.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1800 14.6790 34.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5720 14.3400 35.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3470 13.7150 36.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0990 14.7950 32.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7320 11.2840 37.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0450 14.4590 45.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9160 14.3280 46.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4270 14.0630 46.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 26.2500 15.1070 48.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5180 12.2690 46.8900 S 0 0 0 0 0 0 0 0 0 0 0 0 28.6970 14.9630 47.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6210 14.7330 48.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 28.6660 12.3900 48.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6610 13.3510 49.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 27 29 1 1 30 27 1 0 31 28 1 0 31 30 1 0 32 29 1 0 33 32 1 0 33 31 1 0 M CHG 1 31 1 M END > (226) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC[NH+]5CCSC4C5)C3)cc21 > (226) -10.000 $$$$ 41_9GIO_II260903094122044104171a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 26.8760 13.3310 41.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9290 14.2120 41.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0080 14.8110 42.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1420 14.6250 43.7850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1500 13.7630 43.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9530 13.1010 42.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7790 12.3060 42.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2980 12.5080 43.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1470 13.3830 44.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6290 12.5750 39.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7390 12.5080 37.8910 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1720 12.4560 39.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9490 13.2760 38.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8480 13.3070 36.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7490 14.8850 33.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6690 15.4790 32.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5330 14.3820 34.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7360 15.3570 33.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 13.6980 35.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2080 14.6850 34.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6710 14.2960 36.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4970 13.6140 37.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9800 14.8210 32.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0940 11.2010 37.3730 O 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 13.8640 45.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8020 12.7320 46.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 11.9010 47.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5210 10.7910 48.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2120 11.9190 46.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 10.3830 48.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 10.6130 47.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 3 28 27 1 0 29 27 1 0 30 28 1 0 31 30 1 0 31 29 1 0 M END > (227) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC=C4CCCC4)C3)cc21 > (227) -10.900 $$$$ 41_9GIO_II260903094122044104305a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.7710 13.5230 41.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 14.5170 41.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 15.1610 42.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1260 14.9250 43.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2120 13.9550 43.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9780 13.2330 42.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9270 12.3180 42.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5590 12.5020 44.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3330 13.5120 44.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4860 12.6960 40.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5820 12.5390 38.0620 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0210 12.6120 39.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 13.2940 38.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7200 13.3020 36.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7390 14.8790 33.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6730 15.4590 32.9300 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4790 14.3700 34.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6950 15.2930 33.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2830 13.7150 35.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1300 14.6260 34.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5440 14.2100 36.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3450 13.5550 37.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 14.8540 32.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8760 11.1830 37.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 25.2730 14.0060 45.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 13.1840 46.9650 C 0 0 2 0 0 0 0 0 0 0 0 0 27.2800 12.4060 46.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1790 12.1890 47.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6250 11.1130 47.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 11.6220 48.8640 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3490 11.1850 48.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6280 14.0450 48.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 1 0 28 26 1 0 29 27 1 0 30 28 1 0 31 30 1 0 31 29 1 0 26 32 1 1 M CHG 1 30 1 M END > (228) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4(O)CCC[NH2+]C4)C3)cc21 > (228) -10.100 $$$$ 41_9GIO_II260903094122044104422a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.0560 13.9720 41.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 15.1840 41.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0200 15.9110 42.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6670 15.5500 43.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0270 14.3680 43.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6790 13.5600 42.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9680 12.4530 42.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8840 12.6240 44.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5730 13.7740 44.6930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6550 13.0350 39.9470 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6180 12.7320 38.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1570 12.9660 39.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9290 13.4790 38.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 13.4350 36.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9030 14.7650 33.3710 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8630 15.3100 32.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5980 14.3530 34.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8620 15.2360 33.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3640 13.7510 35.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2520 14.6490 34.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.3340 36.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3900 13.7310 37.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1880 14.6650 32.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8390 11.3330 37.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7250 14.2330 46.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6720 14.8470 46.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7810 14.1690 46.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 15.2300 47.8470 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3910 14.8120 48.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 29.0990 13.4880 46.9290 C 0 0 2 0 0 0 0 0 0 0 0 0 30.1490 14.3480 46.9770 F 0 0 0 0 0 0 0 0 0 0 0 0 29.2490 12.6840 45.8440 F 0 0 0 0 0 0 0 0 0 0 0 0 29.2670 12.6580 48.0030 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 28 1 0 29 27 2 0 30 27 1 0 30 31 1 6 32 30 1 0 33 30 1 0 M END > (229) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4nonc4C(F)(F)F)C3)cc21 > (229) -10.000 $$$$ 41_9GIO_II260903094122044104927a RDKit 3D 30 35 0 0 0 0 0 0 0 0999 V2000 26.8210 13.6800 41.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7170 14.7570 41.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 15.4330 42.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2310 15.1550 43.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.3810 14.1120 43.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1330 13.3460 42.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1810 12.3480 42.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 12.5280 44.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5940 13.6070 44.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5190 12.8110 40.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5780 12.5970 38.0610 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0450 12.6950 39.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8290 13.3750 38.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7340 13.3410 36.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8760 14.6810 33.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8490 15.2720 32.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 14.2750 34.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8590 15.2350 33.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3290 13.6380 35.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2430 14.6270 34.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6260 14.3330 36.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3780 13.6930 37.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1460 14.5310 32.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8870 11.2390 37.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5750 14.1130 46.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 24.8840 13.3520 47.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3820 13.4720 47.1130 C 0 0 2 0 0 0 0 0 0 0 0 0 27.0790 14.3390 48.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4850 13.8400 48.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6380 13.7060 49.7600 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 26 1 0 27 25 1 0 27 28 1 1 29 28 1 0 30 29 1 0 M END > (230) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC4CCF)C3)cc21 > (230) -10.100 $$$$ 41_9GIO_II260903094122044105207a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 27.3270 13.7440 41.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2930 14.7640 41.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5790 15.4830 42.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9960 15.3000 43.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 14.3120 43.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7050 13.5130 42.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7330 12.5920 42.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5440 12.8460 44.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3320 13.9140 44.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 12.8350 40.0320 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7860 12.5630 38.1780 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3770 12.7640 39.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1030 13.3160 38.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8360 13.2680 37.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6070 14.7460 33.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 23.4910 15.2720 33.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4360 14.2650 34.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5730 15.1040 34.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3140 13.6610 35.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0950 14.4860 35.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5930 14.0880 36.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4680 13.4860 37.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8320 14.7420 32.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9990 11.1690 37.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4870 14.4790 45.9950 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5010 13.8770 47.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6220 13.8550 46.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 13.9340 48.0740 C 0 0 2 0 0 0 0 0 0 0 0 0 26.7530 12.7840 49.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7630 15.2110 48.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7280 13.3170 50.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3400 14.7570 50.2220 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 6 28 27 1 0 29 28 1 0 30 28 1 0 31 29 1 0 32 30 1 0 32 31 1 0 M CHG 1 32 1 M END > (231) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC5(CC[NH2+]C5)C4)C3)cc21 > (231) -10.500 $$$$ 41_9GIO_II260903094122044105555a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0270 14.0310 41.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6810 15.2670 40.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0130 16.0250 42.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7690 15.6840 43.3660 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 14.4850 43.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7670 13.6290 42.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1590 12.4920 43.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1870 12.6820 44.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 13.8750 44.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5800 13.0570 39.9790 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5480 12.7240 38.0920 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0860 13.0550 39.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 13.4100 38.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7050 13.4160 36.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7630 14.6870 33.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7050 15.2090 32.7100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4890 14.2920 34.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7280 15.1600 33.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2770 13.7010 35.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1480 14.6000 34.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5550 14.3170 36.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3400 13.7300 37.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 14.5840 32.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6800 11.3000 37.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 14.4700 45.9880 C 0 0 2 0 0 0 0 0 0 0 0 0 26.5200 13.7780 47.2290 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9560 15.1280 46.8340 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4720 13.5610 48.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7130 13.2220 49.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 16.3340 47.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2260 17.0790 47.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7230 16.5370 48.6860 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 26 1 0 27 25 1 0 26 28 1 1 29 28 1 0 27 30 1 1 31 30 2 0 32 30 1 0 M CHG 1 32 -1 M END > (232) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C(CO)C4C(=O)[O-])C3)cc21 > (232) -10.100 $$$$ 41_9GIO_II260903094122044105767a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.3960 13.7520 40.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1240 14.9460 40.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5340 15.6480 41.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2990 15.2900 43.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 27.6080 14.1360 43.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1400 13.3370 42.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4830 12.2270 42.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5570 12.3820 44.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2460 13.5410 44.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 12.8400 39.8410 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6580 12.5970 38.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3300 12.8380 39.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0320 13.2810 38.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7440 13.3490 36.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7100 14.8410 33.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6370 15.4120 32.9090 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4690 14.3700 34.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6800 15.2920 33.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2830 13.7250 35.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1310 14.6510 35.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5680 14.2770 36.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3790 13.6310 37.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9620 14.7780 32.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 11.1940 37.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 27.5370 14.0810 45.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3280 13.0640 46.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1830 12.9220 47.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4620 12.1320 47.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0510 11.9170 48.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2490 11.2110 48.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 29.5160 12.1770 46.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0830 11.1080 48.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0720 9.8810 50.1110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 31 28 2 0 32 29 2 0 32 30 1 0 33 32 1 0 M END > (233) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc(Cl)[nH]c4=O)C3)cc21 > (233) -10.000 $$$$ 41_9GIO_II260903094122044106172a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1010 13.9140 40.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8580 15.0920 40.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1370 15.8110 42.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7430 15.4790 43.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 14.3310 43.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6820 13.5250 42.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9370 12.4340 42.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8460 12.5990 44.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5170 13.7520 44.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6880 12.9840 39.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6590 12.6980 37.8850 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1920 12.9410 39.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9790 13.4240 38.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 13.4020 36.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8310 14.8330 33.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7740 15.3910 32.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5570 14.3850 34.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7960 15.2980 33.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3460 13.7590 35.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2170 14.6850 34.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.3550 35.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4140 13.7270 36.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1020 14.7560 32.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8480 11.2920 37.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6360 14.2350 45.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1850 15.4990 46.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2150 13.5770 46.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5150 15.5780 47.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0870 14.3840 48.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.8560 14.0860 49.5150 S 0 0 2 0 0 6 0 0 0 0 0 0 29.2550 13.8890 49.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0680 13.0450 50.1500 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6990 15.5710 50.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 28 1 0 29 27 1 0 30 29 1 0 31 30 2 0 32 30 2 0 30 33 1 1 M END > (234) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccn(S(C)(=O)=O)c4)C3)cc21 > (234) -10.200 $$$$ 41_9GIO_II260903094122044106268a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.0770 13.9470 41.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7470 15.1730 41.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0500 15.9160 42.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7640 15.5620 43.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1460 14.3640 43.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 13.5490 42.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0290 12.4620 43.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 12.6430 44.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7460 13.7640 44.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6390 12.9940 39.9650 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6600 12.7040 38.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1550 12.9680 39.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9770 13.4130 38.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8100 13.4100 36.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8290 14.7380 33.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7660 15.2760 32.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5690 14.3240 34.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7970 15.2090 33.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3680 13.7150 35.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2300 14.6280 34.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6500 14.3220 36.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4470 13.7190 37.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0910 14.6430 32.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8410 11.2950 37.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 14.2470 46.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8230 14.6030 46.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2400 14.3830 46.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9840 15.1380 48.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3790 14.9260 47.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2520 15.3080 48.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6790 13.7290 45.8750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 24.9000 15.4940 48.7460 F 0 0 0 0 0 0 0 0 0 0 0 0 27.3990 15.8190 49.8120 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 32 28 1 0 33 30 1 0 M END > (235) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cc(F)c(F)cc4Cl)C3)cc21 > (235) -10.100 $$$$ 41_9GIO_II260903094122044107090a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1860 14.0100 41.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 15.2430 41.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1060 15.9620 42.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 15.5810 43.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1640 14.3810 43.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8400 13.5730 42.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 12.4230 42.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1290 12.5540 44.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7200 13.7490 44.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8030 13.0680 39.9040 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7610 12.7420 38.0240 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3050 12.9540 39.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 13.5310 38.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 13.4100 36.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7590 14.8440 33.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6690 15.3610 32.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5280 14.3860 34.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7120 15.2270 33.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3610 13.7910 35.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1800 14.6290 34.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 14.2740 36.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4590 13.6780 37.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0180 14.8190 32.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 11.3510 37.7010 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 14.2070 46.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8510 13.7130 46.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9520 15.1570 46.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 14.1530 48.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 15.5960 47.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0800 15.0910 48.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2350 15.5830 50.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2640 14.4900 51.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 30 1 0 32 31 1 0 M END > (236) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc(CO)cc4)C3)cc21 > (236) -10.600 $$$$ 41_9GIO_II260903094122044108021a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1270 14.0820 41.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6760 15.3690 41.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 16.1020 42.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7130 15.6860 43.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2030 14.4340 43.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8870 13.6080 42.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3670 12.4050 43.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 12.5270 44.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8590 13.7740 44.8010 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 13.1220 40.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7500 12.7640 38.1520 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2720 12.9930 39.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 13.5660 38.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8280 13.4100 37.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7090 14.7670 33.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5990 15.2250 32.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4950 14.3210 34.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6470 15.0720 33.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3500 13.7730 35.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1380 14.5140 35.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5950 14.1500 36.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4460 13.6030 37.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9660 14.7760 32.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0200 11.3690 37.8540 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0470 14.2560 46.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 15.0490 46.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2110 14.0050 46.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1480 15.5740 47.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3600 14.5760 48.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3480 15.3660 48.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4650 12.9090 46.4050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27.5200 15.9110 49.8930 F 0 0 0 0 0 0 0 0 0 0 0 0 25.1830 16.4710 48.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 32 30 1 0 33 28 1 0 M END > (237) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cc(N)c(F)cc4Cl)C3)cc21 > (237) -10.100 $$$$ 41_9GIO_II260903094122044108361a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1420 14.0420 41.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 15.2430 41.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1120 15.9700 42.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 15.6290 43.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 14.4690 43.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7120 13.6460 42.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 12.5390 42.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8740 12.7170 44.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5130 13.8890 44.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 13.0990 39.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7440 12.7690 38.0390 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2800 12.9660 39.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0210 13.5710 38.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8040 13.4300 36.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7250 14.8460 33.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6310 15.3560 32.8210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4980 14.3930 34.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6790 15.2270 33.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 13.8050 35.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1510 14.6360 34.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6040 14.2870 36.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4370 13.6980 37.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 14.8190 32.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 11.3820 37.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 14.4510 45.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 13.3940 47.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7960 12.9610 47.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4260 12.8470 47.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 12.0340 48.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3690 11.8730 48.4960 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5230 11.4340 49.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5290 10.5850 49.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 1 0 28 26 2 0 29 27 2 0 30 28 1 0 31 30 1 0 31 29 1 0 32 31 2 0 M END > (238) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc(=O)oc4)C3)cc21 > (238) -10.400 $$$$ 41_9GIO_II260903094122044108816a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0180 13.8620 41.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9710 14.8910 41.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1340 15.6300 42.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4440 15.4530 43.5580 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5510 14.4470 43.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2840 13.6360 42.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2620 12.7300 42.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9340 13.0120 44.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7380 14.0440 44.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6980 12.9390 39.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7640 12.6570 38.0260 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2240 12.8470 39.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0370 13.4190 38.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9540 13.3700 36.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 14.7030 33.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.2120 15.2580 32.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8740 14.2920 34.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1820 15.1930 33.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5990 13.6820 35.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5250 14.6010 34.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8590 14.2910 35.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5810 13.6790 36.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5300 14.5910 32.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 11.2700 37.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7000 14.6590 45.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5030 13.8770 46.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7040 14.2870 47.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1050 12.6550 47.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 28.0920 13.2680 48.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0920 12.3370 48.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 11.0310 48.9400 C 0 0 1 0 0 0 0 0 0 0 0 0 26.3820 9.8200 48.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 9.8370 48.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 30 29 1 0 31 30 1 6 32 31 1 0 33 32 1 0 33 31 1 0 M END > (239) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4noc(C5CC5)n4)C3)cc21 > (239) -10.700 $$$$ 41_9GIO_II260903094122044109191a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0260 13.9200 41.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9470 14.9800 41.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1850 15.7250 42.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5940 15.5340 43.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7080 14.5180 43.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3780 13.6960 42.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3990 12.7780 43.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1740 13.0530 44.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9600 14.1220 44.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6380 12.9790 40.1560 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6720 12.6820 38.2310 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1570 12.8820 39.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9500 13.4530 38.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 13.3820 37.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 14.7020 33.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9510 15.2390 32.8570 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 14.2920 34.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9450 15.1660 33.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4370 13.6940 35.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3290 14.5870 34.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6990 14.2770 36.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4560 13.6780 37.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 14.6040 32.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9390 11.2950 37.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0200 14.7230 46.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0330 14.0750 47.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 13.5510 48.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3410 12.0700 48.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9950 11.1790 49.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5660 11.2340 47.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6670 9.9060 49.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 9.9470 47.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 28 1 0 30 28 2 0 31 29 2 0 32 31 1 0 32 30 1 0 M END > (240) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CCCc4cnoc4)C3)cc21 > (240) -11.100 $$$$ 41_9GIO_II260903094122044109234a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.4410 13.7670 41.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3500 14.8350 40.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6890 15.5500 42.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2200 15.3160 43.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3520 14.2830 43.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9320 13.4880 42.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0320 12.5290 42.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9220 12.7670 44.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7270 13.8340 44.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 12.8580 39.8230 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8070 12.5990 37.9920 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4300 12.8410 39.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1580 13.3080 38.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8700 13.3230 36.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6880 14.8540 33.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5810 15.3950 32.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5000 14.3550 34.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6500 15.2140 33.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3650 13.7350 35.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1560 14.5750 35.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6370 14.1590 36.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5000 13.5390 37.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 14.8570 32.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 11.1920 37.6710 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 14.4010 45.8150 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3160 14.3490 46.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0360 13.7180 46.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1470 14.4710 47.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9000 13.6860 48.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2730 12.2610 48.4490 C 0 0 1 0 0 0 0 0 0 0 0 0 28.4390 12.1310 49.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3740 11.5900 49.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3930 12.0250 50.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 29 28 1 0 30 29 1 1 31 30 1 0 32 30 1 0 33 32 1 0 33 31 1 0 M CHG 1 29 1 M END > (241) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC[NH+](C5CCC5)C4)C3)cc21 > (241) -10.200 $$$$ 41_9GIO_II260903094122044110986a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1180 13.9910 41.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5910 15.3060 41.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8630 16.1040 42.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7140 15.7320 43.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2590 14.4730 43.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 13.5670 42.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5080 12.3720 43.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5640 12.5740 44.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0200 13.8490 44.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7920 13.0260 40.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7810 12.6300 38.2320 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3250 12.7340 39.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 13.4680 38.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8300 13.3140 37.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6360 14.8740 33.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5140 15.3670 33.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4500 14.3610 34.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5820 15.1600 34.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3280 13.7670 35.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0980 14.5370 35.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5840 14.1130 36.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4570 13.5140 37.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8790 14.9240 32.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 11.2750 37.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1970 14.3910 46.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6180 13.5300 47.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5900 14.1840 46.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8640 13.9340 48.2220 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3950 12.8870 49.0600 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1160 12.8800 50.4660 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1800 11.7150 50.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5310 14.2120 50.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 29.4680 12.6520 51.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 28 27 1 0 28 29 1 1 30 29 1 0 30 31 1 6 32 30 1 0 33 30 1 0 M END > (242) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC(OC(C)(C)C)C4)C3)cc21 > (242) -10.100 $$$$ 41_9GIO_II260903094122044111764a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0860 13.9720 40.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8140 15.1620 40.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1500 15.8920 41.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8360 15.5620 43.2560 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1340 14.4110 43.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7530 13.5860 42.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0800 12.4740 42.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0610 12.6420 44.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 13.8300 44.5770 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6250 13.0240 39.8320 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5150 12.7140 37.9890 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1130 12.9760 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 13.4420 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6310 13.4180 36.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6810 14.7230 33.3090 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6260 15.2740 32.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 14.3230 34.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6510 15.2150 33.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1990 13.7210 35.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0720 14.6330 34.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4810 14.3330 36.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2670 13.7280 37.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9440 14.6060 32.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6980 11.3070 37.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8490 14.3280 45.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7930 13.7720 46.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0470 15.3990 46.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9610 14.2450 48.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2030 15.8850 47.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1480 15.3020 48.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6110 16.8930 48.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0560 15.9820 49.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1300 16.9580 49.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 32 1 0 33 31 2 0 M END > (243) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc5[nH]ncc5c4)C3)cc21 > (243) -10.600 $$$$ 41_9GIO_II260903094122044112548a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.0810 13.8370 41.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4350 15.1930 40.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8180 15.8930 42.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8890 15.3860 43.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 27.5390 14.0850 43.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1320 13.2740 42.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 11.9970 42.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0830 12.0620 44.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5210 13.3320 44.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6230 12.9010 39.8880 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5970 12.6270 37.9910 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1270 12.8650 39.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 13.3430 38.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 13.3520 36.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 14.7890 33.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7900 15.3740 32.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5560 14.3450 34.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8120 15.2970 33.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3360 13.7020 35.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2220 14.6700 34.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.3470 36.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4020 13.7010 37.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1000 14.6870 32.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7900 11.2240 37.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 27.8770 13.8560 45.8880 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2230 13.3570 46.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7640 13.6030 46.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3840 12.5360 47.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8540 12.2080 47.5350 C 0 0 1 0 0 0 0 0 0 0 0 0 28.2270 11.9630 48.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8300 12.0920 48.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 28.4300 10.4610 48.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2880 9.6890 48.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 2 0 29 27 1 0 30 29 1 0 30 28 1 0 29 31 1 1 30 32 1 6 33 32 1 0 M END > (244) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C=CC(CO)C(O)C4)C3)cc21 > (244) -10.000 $$$$ 41_9GIO_II260903094122044112614a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.9960 13.7480 41.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7320 14.9390 41.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9670 15.6650 42.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5630 15.3190 43.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 14.1490 43.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5550 13.3530 42.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7670 12.2820 42.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6170 12.4680 44.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3710 13.5640 44.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6040 12.8230 39.9860 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6030 12.5510 38.0750 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1150 12.7840 39.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9190 13.2690 38.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7840 13.2800 36.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9660 14.9700 33.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9130 15.4980 32.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6430 14.4110 34.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8860 15.2620 33.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4130 13.7740 35.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2710 14.5900 34.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6250 14.1200 36.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3910 13.4800 37.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2790 15.0350 32.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8030 11.1490 37.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4690 14.0100 46.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0640 15.2740 46.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8930 13.3820 47.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 15.5550 47.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8600 14.4480 48.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2170 11.9450 47.7020 C 0 0 1 0 0 0 0 0 0 0 0 0 26.0030 11.0010 47.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4010 11.3950 46.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6490 11.8990 49.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 28 1 0 29 27 2 0 30 27 1 0 30 31 1 1 32 30 1 0 33 30 1 0 M END > (245) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4nocc4C(C)(C)C)C3)cc21 > (245) -10.300 $$$$ 41_9GIO_II260903094122044113021a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.9040 13.9560 41.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6920 15.1110 41.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0010 15.8420 42.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5880 15.5550 43.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7860 14.4720 43.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4460 13.6320 42.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6830 12.5700 43.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5920 12.7780 44.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2100 13.9780 44.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4800 12.9980 40.0220 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5490 12.6860 38.0820 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0090 12.9740 39.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8580 13.3990 38.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7330 13.3760 36.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0330 14.8680 33.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0090 15.3870 32.7260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6690 14.3890 34.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9630 15.2460 33.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3960 13.7740 35.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3050 14.6330 34.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.2640 35.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3520 13.6500 36.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3570 14.8530 32.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 11.2710 37.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2490 14.5140 46.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6160 15.8250 46.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9720 13.9440 47.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5200 16.1310 47.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1130 14.9740 48.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6390 12.3250 47.6620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 25.8620 14.8170 49.8980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 17.4860 48.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1440 17.5730 48.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 25 2 0 28 26 1 0 29 28 2 0 29 27 1 0 30 27 1 0 31 29 1 0 32 28 1 0 33 32 1 0 M CHG 1 33 1 M END > (246) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4[nH]c(C[NH3+])c(Cl)c4Cl)C3)cc21 > (246) -10.000 $$$$ 41_9GIO_II260903094122044113218a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.9980 13.9060 41.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8250 15.0340 40.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1220 15.7620 42.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6820 15.4840 43.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 14.3880 43.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 13.5770 42.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7060 12.5450 42.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5910 12.7530 44.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3200 13.8810 44.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5580 12.9710 39.8740 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5410 12.6910 37.9740 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0670 12.9850 39.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8860 13.3670 38.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7030 13.4110 36.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7830 14.7730 33.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7310 15.3220 32.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5020 14.3470 34.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7480 15.2470 33.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2830 13.7290 35.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1610 14.6520 34.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5580 14.3330 35.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3380 13.7190 36.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0540 14.6760 32.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 11.2730 37.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4040 14.3560 45.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 13.6240 46.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9590 15.7500 46.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1520 16.5800 47.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6560 18.0250 47.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 27.4230 18.5690 45.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5830 19.1070 46.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0890 19.1430 45.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 28 1 6 30 29 1 0 31 29 1 0 32 31 1 0 32 30 1 0 M END > (247) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C(=O)CCC4CCC4)C3)cc21 > (247) -10.100 $$$$ 41_9GIO_II260903094122044113550a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.3880 13.4740 40.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2500 14.5860 40.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5180 15.2640 42.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0150 14.9550 43.2580 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1890 13.8910 43.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8360 13.1230 42.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9460 12.1180 42.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7850 12.2970 43.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5470 13.3800 44.3520 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 12.6520 39.5860 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9490 12.4420 37.7120 C 0 0 2 0 0 0 0 0 0 0 0 0 25.5620 12.3470 39.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1860 13.2820 38.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9180 13.2060 36.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5200 14.8310 33.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 23.3810 15.3850 32.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4100 14.3000 34.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5170 15.2010 33.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3270 13.6440 35.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0940 14.5310 35.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6600 14.0940 36.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5750 13.4380 37.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7020 14.8370 32.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 11.1630 37.1360 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5970 13.8550 45.7420 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2580 13.8010 46.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7780 13.2220 46.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1120 12.6540 47.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4250 11.8220 47.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0810 11.7570 47.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2220 14.1290 47.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 29.5210 14.6470 47.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 30 28 2 0 30 29 1 0 27 31 1 1 32 31 1 0 M END > (248) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC=CCC4CO)C3)cc21 > (248) -10.100 $$$$ 41_9GIO_II260903094122044113930a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.2660 13.7210 41.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7270 15.0400 40.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 15.7480 42.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2090 15.2840 43.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 14.0240 43.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2800 13.2050 42.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 11.9710 42.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1750 12.0670 44.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6730 13.3240 44.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 12.7790 39.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6570 12.5070 38.0580 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2310 12.8210 39.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0280 13.1580 38.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8410 13.2440 36.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9480 14.5670 33.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9290 15.1940 32.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 14.1800 34.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9620 15.2010 33.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4220 13.5210 35.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3550 14.5880 34.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7620 14.3370 36.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5140 13.6760 37.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1940 14.3700 32.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7640 11.0860 37.7790 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1080 13.8690 45.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 27.3260 13.3000 47.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3400 14.3230 47.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0780 15.5600 46.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8700 15.3260 48.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9790 16.3920 48.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 29.6160 13.6810 46.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 30.4210 14.7720 45.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 30.1320 12.5830 46.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 25 26 1 1 27 26 1 6 28 27 1 0 29 27 1 0 30 29 1 0 30 28 1 0 31 25 1 0 32 31 1 0 33 31 2 0 M END > (249) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C(CC4CCC4)C(N)=O)C3)cc21 > (249) -10.200 $$$$ 41_9GIO_II260903094122044114054a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.7650 13.7990 41.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5970 14.9300 41.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7840 15.6460 42.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 15.3580 43.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4110 14.2830 43.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1380 13.4800 42.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2250 12.4790 42.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9840 12.6840 44.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6980 13.7900 44.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4530 12.8800 40.0160 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5820 12.6410 38.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9960 12.7930 39.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8380 13.3860 38.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 13.3700 36.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8670 14.8650 33.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8100 15.3920 32.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5690 14.3800 34.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8080 15.2480 33.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3500 13.7550 35.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2120 14.6260 34.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5940 14.2410 36.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3730 13.6210 37.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1620 14.8520 32.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8440 11.2610 37.6700 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7350 14.3260 46.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6860 13.5760 46.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8840 13.0750 46.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3880 13.3390 48.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 28.7650 12.3830 47.1420 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2450 12.6320 49.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4150 12.1920 48.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 12.4190 50.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 32 30 1 0 M CHG 1 32 -1 M END > (250) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4cncc([O-])c4)C3)cc21 > (250) -10.000 $$$$ 41_9GIO_II260903094122044114470a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 27.0550 13.4700 41.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0400 14.4450 41.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1310 15.0640 42.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3300 14.8300 43.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4030 13.8790 43.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2020 13.1870 42.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0990 12.3120 42.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6730 12.4810 43.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4770 13.4270 44.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8050 12.6780 39.7700 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9230 12.5530 37.7880 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3570 12.4780 39.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 13.3940 38.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9820 13.2880 36.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7370 14.7490 33.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6270 15.3040 32.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5740 14.2840 34.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7240 15.1830 33.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4470 13.6520 35.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2490 14.5590 34.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7600 14.1940 36.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6310 13.5640 37.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9430 14.6910 32.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3600 11.2650 37.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3590 13.8940 45.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2920 13.1450 46.5770 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8790 11.7810 47.0870 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9660 12.9250 48.0420 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8850 10.7510 47.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0240 12.5860 49.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8110 11.4220 48.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 10.5100 49.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 6 27 26 1 0 28 27 1 0 28 26 1 0 27 29 1 1 28 30 1 1 31 29 1 0 31 30 1 0 32 31 1 0 M CHG 1 31 1 M END > (251) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4C5C[NH+](C)CC45)C3)cc21 > (251) -10.300 $$$$ 41_9GIO_II260903094122044114687a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.2700 13.7490 41.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1780 14.8190 41.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4620 15.5600 42.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9360 15.3490 43.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0770 14.3100 43.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 13.4890 42.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7930 12.5310 42.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6240 12.7970 44.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4130 13.8760 44.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8300 12.8190 39.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7240 12.5430 38.0810 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3190 12.7490 39.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 13.2810 38.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8260 13.2690 36.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 14.8340 33.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6530 15.3900 32.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 14.3330 34.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7030 15.2250 33.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3580 13.7000 35.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1750 14.5730 35.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.1700 36.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4600 13.5290 37.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9890 14.8320 32.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9300 11.1490 37.7310 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5010 14.4960 45.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9720 13.5190 46.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3770 13.4780 48.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9950 12.6940 46.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8350 12.5540 49.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4180 11.8150 47.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8460 11.6570 48.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3960 10.8110 49.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 31 1 0 M END > (252) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc(N)cn4)C3)cc21 > (252) -10.000 $$$$ 41_9GIO_II260903094122044114728a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 26.8870 13.4810 38.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6910 13.3970 36.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6950 14.8520 33.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6210 15.3900 32.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4390 14.3900 34.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6510 15.2670 33.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2490 13.7760 35.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0930 14.6540 34.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5180 14.3010 36.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1200 12.9020 39.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2080 13.7910 44.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0820 16.5110 47.8720 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6000 12.7080 37.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4880 12.6810 44.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7670 15.0860 41.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9980 15.8040 42.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5850 15.7250 49.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5290 15.4860 43.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9980 16.1990 48.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7890 14.3590 43.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4760 13.5530 42.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 25.6600 12.4900 42.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9790 13.9240 41.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 26.6110 13.0010 39.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3260 13.6860 37.0130 C 0 0 2 0 0 0 0 0 0 0 0 0 25.9620 14.8090 32.6380 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2340 14.3760 45.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8510 11.3190 37.5980 F 0 0 0 0 0 0 0 0 0 0 0 0 25.2680 13.7110 46.9320 F 0 0 0 0 0 0 0 0 0 0 0 0 27.2270 13.7160 46.9060 F 0 0 0 0 0 0 0 0 0 0 0 0 26.2520 12.4760 46.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 14.2640 48.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2470 15.6890 48.5400 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 6 9 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 19 20 2 0 20 21 1 0 22 21 1 1 22 23 1 0 23 24 1 6 25 24 1 6 25 26 1 0 26 27 1 1 27 28 1 0 27 29 1 0 27 30 1 0 12 31 1 0 8 32 1 0 32 33 2 0 33 2 1 0 33 5 1 0 31 9 1 0 18 13 1 0 25 22 1 0 21 17 1 0 26 23 1 0 M END > (253) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C5CC4C5C(F)(F)F)C3)cc21 > (253) -10.000 $$$$ 41_9GIO_II260903094122044115277a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.1290 13.7010 40.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8680 14.8960 40.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1270 15.6250 41.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7340 15.2830 43.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0390 14.1310 43.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6910 13.3180 42.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9110 12.2620 42.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 12.4660 43.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5540 13.5580 44.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 12.8240 39.5430 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7850 12.5840 37.6240 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3150 12.6060 39.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0610 13.3510 38.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8710 13.3690 36.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7010 14.9240 33.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6190 15.5450 32.6130 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5150 14.4430 34.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7140 15.4520 33.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3600 13.7550 35.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2070 14.7780 34.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7060 14.4200 35.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5440 13.7290 36.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 14.8230 32.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0830 11.2470 37.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 14.1550 45.6530 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4680 14.0680 46.6170 C 0 0 1 0 0 0 0 0 0 0 0 0 27.8780 13.6970 46.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1890 12.6290 47.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 14.6960 47.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1660 13.6300 47.9950 C 0 0 1 0 0 0 0 0 0 0 0 0 26.2990 12.3730 48.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 28.9840 14.7710 46.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5370 12.3650 46.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 26 28 1 1 29 26 1 0 30 29 1 0 30 27 1 0 30 31 1 6 31 28 1 0 27 32 1 1 33 27 1 0 M END > (254) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C5CCC(C5)C4(C)C)C3)cc21 > (254) -10.800 $$$$ 41_9GIO_II260903094122044117136a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.1570 13.9000 40.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 15.0750 40.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2880 15.7960 41.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 15.4750 43.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2370 14.3540 43.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8020 13.5400 42.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0530 12.4840 42.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 12.6770 44.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7850 13.8120 44.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6550 12.9680 39.8190 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6060 12.7140 37.9310 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1570 12.9860 39.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9590 13.3850 38.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7880 13.4600 36.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9890 14.8100 33.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9710 15.3930 32.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6650 14.3980 34.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9650 15.3510 33.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4040 13.7610 35.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3300 14.7440 34.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6910 14.4450 35.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4270 13.8060 36.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2730 14.6690 32.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7460 11.3040 37.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0360 14.3730 45.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3000 13.6030 46.9420 C 0 0 2 0 0 0 0 0 0 0 0 0 25.8980 14.5260 47.9690 O 0 0 0 0 0 0 0 0 0 0 0 0 27.2150 12.5660 47.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6340 11.8810 48.8530 C 0 0 1 0 0 0 0 0 0 0 0 0 27.2950 10.5790 49.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8090 12.4770 50.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7800 11.3360 50.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 26 27 1 1 28 26 1 0 29 28 1 6 30 29 1 0 31 29 1 0 32 31 1 0 32 30 1 0 M END > (255) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC(O)CC4CCC4)C3)cc21 > (255) -10.500 $$$$ 41_9GIO_II260903094122044117279a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 26.9670 13.8730 41.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6400 15.1040 41.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8470 15.8400 42.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4550 15.4810 43.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8190 14.2930 43.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5480 13.4570 42.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8710 12.3150 43.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7420 12.4780 44.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3190 13.6770 44.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6500 12.9160 40.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6620 12.6020 38.1840 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1710 12.7540 39.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9450 13.3720 38.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7720 13.3400 37.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7600 14.8530 33.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6870 15.4080 33.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5110 14.3720 34.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7260 15.2910 33.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3220 13.7300 35.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1720 14.6560 35.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6070 14.2980 36.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4150 13.6550 37.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0210 14.8060 32.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9070 11.2290 37.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 26.3610 14.1680 46.2030 C 0 0 2 0 0 0 0 0 0 0 0 0 27.7810 14.2710 46.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9900 13.1140 47.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2250 13.5640 48.0300 C 0 0 1 0 0 0 0 0 0 0 0 0 28.0550 12.5250 48.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0300 14.3470 49.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4650 13.0650 50.0720 C 0 0 1 0 0 0 0 0 0 0 0 0 26.3900 12.2930 50.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 27 1 6 28 26 1 0 29 28 1 0 30 28 1 0 31 30 1 0 31 29 1 0 31 32 1 6 M END > (256) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC5(CC(O)C5)C4)C3)cc21 > (256) -10.400 $$$$ 41_9GIO_II260903094122044117828a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1220 13.8590 41.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6580 15.1550 41.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9730 15.8550 42.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8170 15.3980 43.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 14.1440 43.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 13.3420 42.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4740 12.1230 43.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5450 12.2200 44.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0870 13.4420 44.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7040 12.9350 39.9640 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6330 12.6550 38.0940 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2000 12.8590 39.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9470 13.4040 38.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7480 13.3720 36.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8120 14.7700 33.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7540 15.3170 32.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5350 14.3300 34.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7710 15.2160 33.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3230 13.7170 35.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1890 14.6110 34.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5910 14.2680 36.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 13.6520 37.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 14.6940 32.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8560 11.2630 37.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3280 13.9980 46.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0690 13.0500 47.0110 C 0 0 2 0 0 0 0 0 0 0 0 0 26.0060 14.5040 46.6570 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2950 13.7150 48.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2380 15.1640 48.0290 C 0 0 1 0 0 0 0 0 0 0 0 0 27.0050 14.2470 48.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 29.3560 12.7150 46.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 25.0880 13.4130 46.8430 O 0 0 0 0 0 0 0 0 0 0 0 0 26.9100 16.4180 47.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 30 29 1 0 30 28 1 0 26 31 1 6 27 32 1 1 29 33 1 6 M END > (257) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4C(O)CCC(O)C4O)C3)cc21 > (257) -10.200 $$$$ 41_9GIO_II260903094122044117877a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0890 13.9200 41.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7060 15.1760 40.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9630 15.8880 42.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 15.4820 43.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0910 14.2620 43.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 13.4550 42.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1890 12.2740 42.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 12.3860 44.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6930 13.6010 44.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7170 12.9830 39.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6850 12.6720 37.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2210 12.8710 39.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 13.4530 38.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8030 13.3640 36.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7640 14.7780 33.3140 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6890 15.3290 32.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5260 14.3360 34.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7320 15.2270 33.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3470 13.7240 35.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1870 14.6210 34.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.2870 36.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4440 13.6710 37.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0150 14.7060 32.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9480 11.2830 37.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8100 14.0490 45.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8370 14.8530 46.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9190 13.6910 46.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 15.2510 47.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0290 14.1260 48.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0780 14.9110 48.6450 N 0 0 0 0 0 0 0 0 0 0 0 0 29.2270 13.7450 48.9270 C 0 0 1 0 0 0 0 0 0 0 0 0 29.3290 14.2250 50.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0740 12.7740 50.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 29 1 1 32 31 1 0 33 31 1 0 33 32 1 0 M END > (258) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccnc(C5CC5)c4)C3)cc21 > (258) -10.200 $$$$ 41_9GIO_II260903094122044119892a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.8910 13.8550 41.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6120 15.0570 41.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8830 15.7490 42.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5130 15.3700 43.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8230 14.2080 43.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4930 13.4210 42.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7890 12.2930 42.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7020 12.4190 44.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3260 13.5920 44.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4970 12.9440 39.8500 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5350 12.6880 37.9190 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0170 12.9510 39.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8570 13.3770 38.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7170 13.4140 36.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8770 14.8890 33.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8320 15.4250 32.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5650 14.4140 34.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8190 15.2860 33.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3310 13.7910 35.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2070 14.6660 34.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5720 14.2860 35.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3350 13.6670 36.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1740 14.8530 32.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6970 11.2760 37.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4270 14.0450 45.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3930 15.3390 46.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5690 13.2090 47.0170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5260 15.2830 47.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6730 13.9560 48.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8630 13.3380 49.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6550 12.0570 49.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7610 10.8570 49.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6420 11.9000 50.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 28 2 0 29 27 1 0 30 29 1 0 31 30 1 0 32 31 1 0 33 31 1 0 M CHG 1 31 1 M END > (259) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc(C[NH+](C)C)[nH]4)C3)cc21 > (259) -10.000 $$$$ 41_9GIO_II260903094122044120292a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.0700 13.3930 41.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0210 14.3960 41.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0970 14.9970 42.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3180 14.7060 43.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 13.7330 43.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2400 13.0510 42.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1860 12.1160 42.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7550 12.2560 43.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5170 13.2360 44.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 12.6120 39.7780 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9460 12.4910 37.8020 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3890 12.4340 39.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1310 13.3080 38.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0180 13.2440 36.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9050 14.6820 33.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8360 15.2970 32.6970 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 14.2450 34.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9200 15.2490 33.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5210 13.5750 35.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3920 14.6100 34.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8730 14.3040 36.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 23.6940 13.6330 37.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1180 14.5430 32.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3440 11.1910 37.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 25.3660 13.6990 45.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0000 12.7640 46.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3940 12.4270 47.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3710 12.2220 46.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0010 11.5200 48.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1390 11.5850 47.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2740 11.1270 48.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 1 0 31 29 2 0 31 30 1 0 M END > (260) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC4=CC=CCC4)C3)cc21 > (260) -10.000 $$$$ 41_9GIO_II260903094122044120361a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.7080 13.3930 44.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0850 12.2150 44.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0680 12.1280 42.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6970 13.2920 42.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0640 14.0740 43.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6650 15.2830 43.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 15.6940 42.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6380 15.0090 40.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9920 13.7660 41.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9110 13.7980 45.9830 C 0 0 2 0 0 0 0 0 0 0 0 0 26.9540 11.8250 47.3410 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7100 12.6010 47.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8710 12.8740 46.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6490 13.8360 46.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5810 11.1980 48.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 28.1740 10.0150 48.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2810 9.2300 47.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 28.7560 9.5440 49.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 12.8590 39.8510 C 0 0 1 0 0 0 0 0 0 0 0 0 25.0750 12.7830 39.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8490 13.3660 38.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5580 12.6100 37.9430 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8140 11.2270 37.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 13.3370 36.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3490 13.7090 37.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 13.5970 35.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5750 14.3370 36.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4790 14.2240 34.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1590 14.5990 34.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7450 14.5950 33.2460 N 0 0 0 0 0 0 0 0 0 0 0 0 22.7470 15.1900 33.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 23.7100 15.1980 32.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 14.4100 32.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 4 2 0 5 1 1 0 6 5 1 0 7 6 2 0 8 7 1 0 9 4 1 0 9 8 2 0 10 1 1 6 12 11 1 0 13 11 1 0 13 10 1 0 14 12 1 0 14 10 1 0 11 15 1 1 16 15 2 3 17 16 1 0 18 16 1 0 19 9 1 1 20 19 1 0 21 19 1 0 22 21 1 0 22 20 1 0 22 23 1 6 24 22 1 0 25 24 2 0 26 24 1 0 27 25 1 0 28 26 2 0 29 28 1 0 29 27 2 0 30 28 1 0 31 29 1 0 32 31 2 0 32 30 1 0 33 30 1 0 M CHG 1 15 1 M END > (261) CC(N)=[NH+]C1CCC(n2ccc3c2nccc3[C@H]2C[C@@](O)(c3ccc4cnn(C)c4c3)C2)C1 > (261) -10.300 $$$$ 41_9GIO_II260903094122044120590a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 25.5130 12.6630 38.0780 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1240 12.9600 39.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6380 12.9450 39.9180 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8840 13.3330 38.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6590 13.3910 36.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 14.7280 33.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7520 15.3010 32.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4890 14.3190 34.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7610 15.2500 33.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 13.6950 35.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1530 14.6500 34.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5390 14.3490 36.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2980 13.7220 37.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0600 14.5970 32.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 11.2450 37.7890 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1430 13.8860 41.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9490 15.0280 40.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7660 13.5560 42.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3150 15.7640 42.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2000 14.3810 43.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 12.5160 42.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9630 15.4860 43.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 13.8720 44.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9880 12.7350 44.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9570 14.4580 45.9200 C 0 0 1 0 0 0 0 0 0 0 0 0 25.9460 15.5700 46.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9840 13.3790 47.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3220 16.2520 47.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0100 13.9830 48.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 15.2890 48.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.3170 13.4700 49.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7320 15.6600 49.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1280 14.5470 50.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 3 16 1 1 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 20 1 0 22 19 2 0 23 20 1 0 24 21 2 0 24 23 1 0 25 23 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 27 1 0 30 29 1 0 30 28 1 0 31 29 2 0 32 30 1 0 33 32 2 0 33 31 1 0 M END > (262) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CCn5nccc5C4)C3)cc21 > (262) -10.600 $$$$ 41_9GIO_II260903094122044121997a RDKit 3D 32 38 0 0 0 0 0 0 0 0999 V2000 25.5710 12.6530 37.9360 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1050 12.8990 39.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5980 12.8610 39.8420 C 0 0 1 0 0 0 0 0 0 0 0 0 26.9230 13.3050 38.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7350 13.4190 36.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8080 14.9040 33.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7570 15.4800 32.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5290 14.4350 34.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7760 15.3790 33.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3120 13.7780 35.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1900 14.7390 34.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5910 14.3810 36.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3710 13.7270 36.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0770 14.8260 32.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6940 11.2450 37.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0480 13.7530 41.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7700 14.9570 40.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7110 13.3030 42.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1000 15.6350 42.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0980 14.0830 43.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0340 12.1630 42.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7870 15.2440 43.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6440 13.4530 44.5670 N 0 0 0 0 0 0 0 0 0 0 0 0 26.0240 12.2760 44.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8770 13.9460 45.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2110 13.8740 46.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0700 13.0130 47.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 27.1680 11.5120 46.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4100 13.3990 48.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9740 10.7130 48.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1690 12.8070 49.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6700 11.3800 49.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 3 16 1 1 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 20 1 0 22 19 2 0 23 20 1 0 24 21 2 0 24 23 1 0 25 23 1 6 26 25 1 0 27 25 1 0 27 26 1 1 28 27 1 0 29 27 1 0 30 28 1 0 31 29 1 0 32 30 1 0 32 31 1 0 M END > (263) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC45CCCCC5)C3)cc21 > (263) -10.100 $$$$ 41_9GIO_II260903094122044122128a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.3400 13.6870 41.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3220 14.6880 41.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6080 15.4120 42.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0240 15.2400 43.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1180 14.2380 43.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7150 13.4680 42.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6860 12.6060 42.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4760 12.8780 44.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 13.8400 44.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8690 12.7940 39.8550 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7050 12.5540 38.0340 C 0 0 2 0 0 0 0 0 0 0 0 0 25.3470 12.7180 39.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0340 13.3020 38.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7610 13.2940 36.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6520 14.8250 33.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 23.5590 15.3700 32.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4370 14.3300 34.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6150 15.2130 33.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2770 13.6990 35.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0940 14.5720 35.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5540 14.1690 36.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3910 13.5360 37.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8990 14.8040 32.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9190 11.1730 37.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 26.4840 14.3280 45.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1640 15.6680 46.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8740 13.5010 46.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2760 16.1700 47.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9850 14.0030 48.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7020 15.3460 48.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0460 12.1820 46.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 26.8000 15.8870 49.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9770 16.6700 50.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 27 1 0 32 30 1 0 33 32 1 0 M END > (264) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc(CO)cc4F)C3)cc21 > (264) -10.200 $$$$ 41_9GIO_II260903094122044122144a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.1170 13.8000 41.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0490 14.8510 41.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2450 15.5780 42.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6090 15.3700 43.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7300 14.3490 43.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4370 13.5450 42.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4560 12.6070 43.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.1760 12.8630 44.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 13.9210 44.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7690 12.8840 40.2980 C 0 0 1 0 0 0 0 0 0 0 0 0 25.7400 12.5910 38.4050 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2760 12.7310 39.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0020 13.4030 38.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8270 13.2860 37.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 14.7350 33.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7400 15.2400 33.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5670 14.2640 35.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7640 15.0890 34.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3830 13.6680 36.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2110 14.4870 35.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6320 14.1030 36.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4450 13.5090 37.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0960 14.7230 33.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0500 11.2250 38.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9650 14.5090 46.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9850 13.4870 47.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9940 12.6400 48.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0160 11.6200 49.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3220 10.9870 49.3270 N 0 0 0 0 0 0 0 0 0 0 0 0 27.9690 10.2340 48.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0460 11.1530 50.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 29.1730 9.8750 48.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 29.1660 10.4680 50.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 3 0 28 27 1 0 29 28 1 0 30 29 1 0 31 29 1 0 32 30 2 0 33 32 1 0 33 31 2 0 M END > (265) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC#CCn4cccn4)C3)cc21 > (265) -10.700 $$$$ 41_9GIO_II260903094122044122291a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.7340 14.0740 46.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2200 15.2450 46.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6870 15.2170 48.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4270 14.0760 48.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4770 13.3560 47.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5600 13.5990 44.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8880 13.8560 41.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5150 15.1060 41.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5880 13.4150 42.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8210 15.8250 42.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9460 14.2310 43.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9630 12.2630 43.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5640 15.4330 43.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 25.9610 12.3960 44.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4780 12.9130 40.1170 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5460 12.6380 38.1710 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0060 12.8920 39.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8530 13.3400 38.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7260 13.3520 36.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0100 14.8530 33.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 23.9900 15.4060 32.8530 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 14.3760 34.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9520 15.2810 33.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3800 13.7400 35.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2970 14.6510 34.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.2890 36.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3520 13.6530 37.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3270 14.8090 32.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7280 11.2290 37.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 28.1260 13.6060 49.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2780 12.6900 50.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8900 12.4480 51.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5510 11.1900 51.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 2 0 4 3 1 0 5 1 2 0 5 4 1 0 6 1 1 0 8 7 2 0 9 7 1 0 10 8 1 0 11 9 2 0 11 6 1 0 12 9 1 0 13 11 1 0 13 10 2 0 14 12 2 0 14 6 1 0 15 7 1 1 17 16 1 0 17 15 1 0 18 16 1 0 18 15 1 0 19 16 1 0 21 20 1 0 22 20 1 0 23 21 2 0 24 22 2 0 24 19 1 0 25 23 1 0 25 22 1 0 26 25 2 0 27 26 1 0 27 19 2 0 28 20 1 0 16 29 1 6 30 4 1 0 31 30 1 0 32 31 1 0 33 32 1 0 M END > (266) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccn(CCCO)n4)C3)cc21 > (266) -10.200 $$$$ 41_9GIO_II260903094122044122428a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.0260 13.8920 41.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7300 15.1040 41.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9660 15.8140 42.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5770 15.4420 43.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9160 14.2610 43.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6080 13.4640 42.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9050 12.3350 42.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7960 12.4700 44.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3860 13.6610 44.6570 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6640 12.9680 39.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6780 12.6770 37.9960 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1790 12.8820 39.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9660 13.4390 38.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7920 13.3710 36.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8350 14.7200 33.3290 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7810 15.2850 32.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5680 14.3080 34.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8110 15.2300 33.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3570 13.6890 35.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2350 14.6350 34.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6540 14.3430 36.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4400 13.7230 37.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0950 14.6030 32.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9180 11.2840 37.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 26.5070 14.1300 46.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9320 15.3750 46.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1980 13.4190 47.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0760 15.9280 47.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3390 13.9770 48.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7840 15.2400 48.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 11.7970 46.7590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 28.0610 13.2710 49.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4970 11.9870 49.6440 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 28 2 0 30 29 1 0 31 27 1 0 32 29 1 0 33 32 1 0 M END > (267) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cccc(CO)c4Cl)C3)cc21 > (267) -10.000 $$$$ 41_9GIO_II260903094122044122534a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 26.8290 13.3700 38.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 13.3520 36.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 24.8960 14.8650 33.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8610 15.4590 32.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 24.5950 14.3940 34.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8640 15.3520 33.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3620 13.7370 35.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2540 14.7000 34.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6350 14.3420 36.0350 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0190 12.7300 39.4600 O 0 0 0 0 0 0 0 0 0 0 0 0 25.6740 13.6380 44.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0940 11.2670 49.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5750 12.6070 38.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9760 12.5340 44.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6150 14.8590 41.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7630 15.5640 42.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 28.3460 11.7010 50.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1560 15.2720 43.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4140 10.1240 48.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3760 14.1750 43.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1390 13.3820 42.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 25.2550 12.3440 42.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7720 13.7360 41.2160 C 0 0 2 0 0 0 0 0 0 0 0 0 26.4850 12.8390 39.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3960 13.6800 37.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 26.1750 14.7790 32.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8660 11.2400 37.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1820 11.8000 47.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3850 12.1610 48.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6510 14.1670 45.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 13.3350 46.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9520 12.9320 46.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6150 13.4600 48.4850 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 6 9 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 19 20 2 0 20 21 1 0 21 22 1 0 23 22 1 1 23 24 1 0 24 25 1 0 25 26 1 1 26 27 2 0 26 28 1 0 25 29 1 0 25 30 1 0 12 31 1 0 8 32 1 0 32 33 2 0 33 2 1 0 33 5 1 0 31 9 1 0 18 13 1 0 29 23 1 0 21 17 1 0 30 23 1 0 M CHG 1 28 -1 M END > (268) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC45CC(C(=O)[O-])(C4)C5)C3)cc21 > (268) -10.300 $$$$ 41_9GIO_II260903094122044122948a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 25.5010 12.5550 38.0210 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0070 12.6990 39.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4820 12.8180 39.9480 C 0 0 1 0 0 0 0 0 0 0 0 0 26.8310 13.2320 38.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6770 13.3610 36.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 14.8770 33.4460 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7290 15.5230 32.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4830 14.4180 34.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7680 15.4760 33.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2500 13.7120 35.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1710 14.8040 34.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5870 14.4830 36.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3490 13.7740 37.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0030 14.7270 32.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6870 11.1750 37.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8720 13.7330 41.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6850 14.8730 41.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4080 13.4410 42.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9940 15.6350 42.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7880 14.2890 43.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5920 12.4340 43.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 15.3820 43.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2220 13.8180 44.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 25.4950 12.6800 44.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3640 14.3990 46.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7760 13.6040 47.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0930 15.7200 46.1790 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9140 14.1740 48.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2310 16.2280 47.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6290 15.5140 48.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9980 17.6490 47.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6890 16.4050 49.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1370 17.6670 49.2480 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 1 1 0 4 3 1 0 5 1 1 0 7 6 1 0 8 6 1 0 9 7 2 0 10 8 2 0 10 5 1 0 11 9 1 0 11 8 1 0 12 11 2 0 13 12 1 0 13 5 2 0 14 6 1 0 1 15 1 6 3 16 1 1 17 16 2 0 18 16 1 0 19 17 1 0 20 18 2 0 21 18 1 0 22 20 1 0 22 19 2 0 23 20 1 0 24 21 2 0 24 23 1 0 25 23 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 33 31 1 0 33 32 1 0 M END > (269) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc5c(n4)COC5)C3)cc21 > (269) -10.400 $$$$ 41_9GIO_II260903094122044123327a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.0300 13.9640 41.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7480 15.1640 40.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 15.8890 42.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7180 15.5440 43.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0350 14.3830 43.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.6720 13.5640 42.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9830 12.4500 42.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9380 12.6130 44.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5780 13.7950 44.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6010 13.0200 39.8920 C 0 0 1 0 0 0 0 0 0 0 0 0 25.5880 12.7220 37.9930 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1100 13.0190 39.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9260 13.4150 38.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7430 13.4260 36.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8010 14.7550 33.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7430 15.2880 32.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5270 14.3380 34.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7630 15.2160 33.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 13.7350 35.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1840 14.6370 34.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5900 14.3270 36.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3770 13.7280 36.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0710 14.6620 32.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7370 11.3030 37.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 26.7140 14.2720 45.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 15.2010 46.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7110 13.8450 46.7530 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4520 15.3120 47.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5440 14.5010 47.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 25.9870 16.1980 49.0910 C 0 0 2 0 0 0 0 0 0 0 0 0 25.6880 17.6850 48.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1350 16.6770 50.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1200 18.0200 49.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 28 1 0 29 27 1 0 30 28 1 6 31 30 1 0 32 30 1 0 33 31 1 0 33 32 1 0 M END > (270) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cc(C5CCC5)on4)C3)cc21 > (270) -10.900 $$$$ 41_9GIO_II260903094122044123462a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.1150 13.9680 41.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9450 15.0900 41.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2180 15.8040 42.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7600 15.5220 43.4270 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9230 14.4500 43.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5950 13.6440 42.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 12.6080 42.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5810 12.8080 44.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2510 13.9530 44.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7090 13.0330 39.8910 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6810 12.7260 38.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2130 12.9790 39.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9930 13.4710 38.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7870 13.4090 36.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8250 14.8120 33.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7520 15.3230 32.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5570 14.3670 34.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7770 15.2300 33.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3550 13.7630 35.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2110 14.6430 34.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6270 14.3190 36.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4240 13.7170 37.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0970 14.7650 32.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8880 11.3200 37.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 26.2070 14.4690 45.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0020 15.8370 46.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3530 13.8600 47.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0170 16.0720 47.5450 N 0 0 0 0 0 0 0 0 0 0 0 0 26.2800 14.8850 48.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5920 12.4890 47.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7900 12.4340 48.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 25 2 0 28 26 2 0 29 28 1 0 29 27 1 0 30 27 1 0 31 30 1 0 M CHG 1 31 1 M END > (271) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4cn[nH]c4C[NH3+])C3)cc21 > (271) -10.000 $$$$ 41_9GIO_II260903094122044124087a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 27.3440 13.7930 40.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 28.1200 14.9630 40.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3450 15.6630 41.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8800 15.3220 43.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 27.1540 14.1830 43.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8550 13.3900 41.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0730 12.3040 42.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8930 12.4770 43.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 26.5670 13.6100 44.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 12.9020 39.4570 C 0 0 1 0 0 0 0 0 0 0 0 0 25.8750 12.6470 37.6000 C 0 0 2 0 0 0 0 0 0 0 0 0 25.4840 12.6760 39.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1140 13.5020 38.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8650 13.3500 36.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 24.4090 14.7390 33.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 23.2780 15.3120 32.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3270 14.3130 34.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4440 15.2320 33.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2520 13.6930 35.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0340 14.6230 34.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6310 14.3060 36.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5500 13.6810 36.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5580 14.6330 32.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2370 11.3260 37.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 26.6170 14.1810 45.5190 C 0 0 1 0 0 0 0 0 0 0 0 0 25.2370 14.1760 46.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5690 13.4660 46.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2820 12.9950 47.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7030 13.0640 47.7060 C 0 0 1 0 0 0 0 0 0 0 0 0 27.1630 11.8160 48.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4790 12.0160 49.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0530 13.1060 50.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 27.1330 11.0690 50.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 29 28 1 0 29 27 1 0 29 30 1 6 31 30 1 0 32 31 2 0 33 31 1 0 M CHG 1 33 -1 M END > (272) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CCC(CC(=O)[O-])C4)C3)cc21 > (272) -10.500 $$$$ 41_9GIO_II260903094122044124353a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 26.9940 14.0490 41.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7950 15.2020 41.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9930 15.9390 42.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4760 15.6490 43.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7220 14.5300 43.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4450 13.7050 42.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6160 12.6550 43.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 25.4100 12.8670 44.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0980 13.9990 44.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6650 13.1030 40.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6800 12.7650 38.2270 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1820 12.9560 39.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9400 13.5790 38.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7580 13.4180 37.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7510 14.8610 33.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6650 15.3550 32.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4970 14.3930 34.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6890 15.2000 33.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3170 13.8120 35.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1390 14.6090 35.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5630 14.2380 36.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3810 13.6570 37.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0280 14.8640 32.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9730 11.3810 37.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 26.1200 14.5860 46.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2260 13.5350 47.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6400 12.2750 46.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9120 13.7440 48.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7380 11.2910 47.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9940 12.7970 49.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4200 11.6000 49.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5140 14.9660 48.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 28 1 0 M END > (273) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4cccnc4N)C3)cc21 > (273) -10.000 $$$$ 41_9GIO_II260903094122044124380a RDKit 3D 33 39 0 0 0 0 0 0 0 0999 V2000 27.1000 13.8400 40.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8880 14.9960 40.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2750 15.7100 41.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9570 15.3990 43.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2050 14.2850 43.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7450 13.4870 42.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9750 12.4540 42.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9930 12.6430 44.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7490 13.7540 44.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 26.5710 12.9210 39.7360 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4880 12.6710 37.8690 C 0 0 2 0 0 0 0 0 0 0 0 0 25.0650 12.9420 39.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8440 13.3480 38.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6450 13.4090 36.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6980 14.8130 33.2190 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6520 15.4040 32.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4320 14.3870 34.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6910 15.3690 33.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2120 13.7290 35.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1100 14.7480 34.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5310 14.4570 35.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3080 13.8000 36.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9450 14.6730 32.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6320 11.2590 37.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0500 14.3630 45.7470 C 0 0 2 0 0 0 0 0 0 0 0 0 28.3850 13.8980 46.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8340 14.2200 46.6990 C 0 0 2 0 0 0 0 0 0 0 0 0 28.2940 12.6790 47.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8200 15.2690 47.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8070 12.8290 47.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0550 12.6770 48.1260 N 0 0 0 0 0 0 0 0 0 0 0 0 26.8850 15.0620 48.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0670 13.6080 49.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 6 26 25 1 0 27 25 1 0 28 26 1 0 27 29 1 1 30 27 1 0 31 30 1 0 31 28 1 0 32 29 1 0 33 32 1 0 33 31 1 0 M CHG 1 31 1 M END > (274) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C4CC[NH+]5CCCC4C5)C3)cc21 > (274) -10.500 $$$$ 41_9GIO_II260903094122044124681a RDKit 3D 31 36 0 0 0 0 0 0 0 0999 V2000 27.2580 13.9100 41.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9530 15.1210 40.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3310 15.8560 42.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0850 15.5230 43.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4220 14.3510 43.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9810 13.5250 42.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3110 12.4320 43.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3720 12.6110 44.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0530 13.7740 44.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7520 12.9600 39.9090 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6510 12.6530 38.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2410 12.9110 39.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9810 13.3930 38.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7530 13.3500 36.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6960 14.8140 33.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6070 15.3340 32.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 24.4650 14.3470 34.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6550 15.2160 33.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2920 13.7310 35.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1210 14.6090 34.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5680 14.2570 36.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3920 13.6410 37.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 25.9490 14.7830 32.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8550 11.2480 37.7560 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3690 14.3370 45.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2600 14.0610 46.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 13.3720 48.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 26.1190 12.0310 48.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 28.2150 13.2540 48.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7350 11.5820 49.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4040 12.2860 49.8150 S 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 27 1 0 30 28 1 0 31 30 1 0 31 29 1 0 M CHG 1 27 1 M END > (275) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CC[NH+]4CCSC4)C3)cc21 > (275) -10.100 $$$$ 41_9GIO_II260903094122044125052a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.8420 13.7580 41.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6720 14.8890 41.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 27.9170 15.6320 42.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 27.4200 15.3740 43.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6480 14.2700 43.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3280 13.4350 42.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5000 12.3990 42.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3220 12.6380 44.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0310 13.7710 44.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4430 12.8270 39.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4470 12.5950 38.0650 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9570 12.8120 39.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7780 13.2700 38.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6530 13.3630 36.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8230 14.8580 33.4390 N 0 0 0 0 0 0 0 0 0 0 0 0 23.8060 15.4950 32.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5120 14.4050 34.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8100 15.4170 33.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2630 13.7280 35.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1810 14.7540 34.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5560 14.4140 36.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3010 13.7300 37.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0920 14.7130 32.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6110 11.1960 37.7110 O 0 0 0 0 0 0 0 0 0 0 0 0 26.0520 14.3490 46.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.3820 14.1380 46.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5740 12.7230 47.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7160 12.0120 47.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6580 11.9490 46.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2610 10.7380 47.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 28.4220 10.7000 47.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7590 12.5520 48.4450 O 0 0 0 0 0 0 0 0 0 0 0 0 29.5210 12.4260 45.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 1 0 28 27 1 0 29 27 1 0 30 28 2 0 31 30 1 0 31 29 2 0 32 28 1 0 33 29 1 0 M CHG 2 32 -1 33 -1 M END > (276) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5CCn4c([O-])ccc4[O-])C3)cc21 > (276) -10.300 $$$$ 41_9GIO_II260903094122044125726a RDKit 3D 31 35 0 0 0 0 0 0 0 0999 V2000 27.1460 14.0020 41.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7560 15.2600 40.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.0630 15.9970 42.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8300 15.6140 43.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 27.2530 14.3920 43.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8970 13.5590 42.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3330 12.3870 42.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3500 12.5360 44.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9150 13.7640 44.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 26.7290 13.0440 39.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6650 12.7120 37.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 25.2250 12.9680 39.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9820 13.4660 38.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7910 13.3990 36.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7620 14.7500 33.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 23.6930 15.3060 32.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5210 14.3350 34.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7390 15.2390 33.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3350 13.7260 35.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1880 14.6460 34.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6280 14.3460 36.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4370 13.7320 37.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0090 14.6450 32.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8820 11.3090 37.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 27.0860 14.2350 45.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0060 13.4640 46.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 27.3240 15.5830 46.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 27.4850 16.2490 47.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1770 16.5640 48.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 26.4380 16.8400 49.3060 F 0 0 0 0 0 0 0 0 0 0 0 0 25.6270 17.6920 47.4770 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 1 1 0 6 5 2 0 7 6 1 0 8 7 2 0 9 8 1 0 9 5 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 27 1 0 29 28 1 0 29 30 1 1 31 29 1 0 M END > (277) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5C(=O)NCC(F)F)C3)cc21 > (277) -10.000 $$$$ 41_9GIO_II260903094122044126197a RDKit 3D 32 37 0 0 0 0 0 0 0 0999 V2000 27.0160 13.9660 41.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5660 15.2510 40.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8260 15.9820 42.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 27.5960 15.5680 43.3590 N 0 0 0 0 0 0 0 0 0 0 0 0 27.0720 14.3250 43.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7810 13.4900 42.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2910 12.2760 42.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2820 12.3940 44.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7470 13.6520 44.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 26.6470 13.0070 39.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 25.6290 12.6820 37.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 25.1530 12.9100 39.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9280 13.4450 38.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7740 13.3740 36.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 24.7810 14.7000 33.2800 N 0 0 0 0 0 0 0 0 0 0 0 0 23.7270 15.2780 32.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 24.5290 14.3010 34.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 22.7670 15.2280 33.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3300 13.6870 35.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 23.2000 14.6330 34.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6290 14.3460 36.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4240 13.7260 37.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0270 14.5550 32.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8670 11.2850 37.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8420 14.1240 46.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7820 13.5800 46.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 26.0040 15.1230 46.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8660 14.0280 48.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1030 15.5580 47.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 27.0410 15.0270 48.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9780 16.8090 48.3100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 27.1730 15.3790 49.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 2 0 27 25 1 0 28 26 1 0 29 27 2 0 30 29 1 0 30 28 2 0 31 29 1 0 32 30 1 0 M CHG 1 32 -1 M END > (278) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5-c4ccc([O-])c(Cl)c4)C3)cc21 > (278) -10.100 $$$$ 41_9GIO_II260903094122044126298a RDKit 3D 33 38 0 0 0 0 0 0 0 0999 V2000 26.7730 13.7200 41.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6790 14.7920 41.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 27.8940 15.5430 42.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 27.2970 15.3420 43.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4510 14.2920 43.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 26.1430 13.4640 42.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 25.2020 12.5060 42.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 24.9590 12.7770 44.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.7390 13.8500 44.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 26.4060 12.7800 39.9880 C 0 0 1 0 0 0 0 0 0 0 0 0 25.4640 12.5030 38.0470 C 0 0 2 0 0 0 0 0 0 0 0 0 24.9320 12.7500 39.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 13.2060 38.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 24.6930 13.2350 36.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0770 14.5770 33.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 24.0910 15.1490 32.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 24.6860 14.1670 34.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0380 15.0990 33.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 25.3740 13.5400 35.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3400 14.4980 34.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6390 14.1960 35.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3240 13.5670 36.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3960 14.4470 32.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6550 11.0990 37.7300 O 0 0 0 0 0 0 0 0 0 0 0 0 25.7600 14.4620 45.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3840 13.5690 46.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 25.6180 12.6830 47.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 27.7570 13.5980 47.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2330 11.8500 48.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3540 12.7620 48.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 27.6200 11.8490 48.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 28.5300 14.4420 46.4760 F 0 0 0 0 0 0 0 0 0 0 0 0 28.1650 11.0820 49.7600 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 3 2 1 0 4 3 2 0 5 4 1 0 6 5 2 0 6 1 1 0 7 6 1 0 8 7 2 0 9 5 1 0 9 8 1 0 10 1 1 1 12 11 1 0 12 10 1 0 13 11 1 0 13 10 1 0 14 11 1 0 16 15 1 0 17 15 1 0 18 16 2 0 19 17 2 0 19 14 1 0 20 18 1 0 20 17 1 0 21 20 2 0 22 21 1 0 22 14 2 0 23 15 1 0 11 24 1 6 25 9 1 0 26 25 1 0 27 26 2 0 28 26 1 0 29 27 1 0 30 28 2 0 31 29 2 0 31 30 1 0 32 28 1 0 33 31 1 0 M CHG 1 33 -1 M END > (279) Cn1ncc2ccc([C@]3(O)C[C@H](c4ccnc5c4ccn5Cc4ccc([O-])cc4F)C3)cc21 > (279) -10.400 $$$$