46889695 -OEChem-04192400403D 70 73 0 1 0 0 0 0 0999 V2000 -0.5008 1.9429 1.9105 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 -1.8943 -2.6831 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 0.2633 -2.9437 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8929 -0.7272 -1.7261 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 1.9291 3.0058 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 2.1114 2.4970 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8391 3.1011 1.2788 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9758 1.3622 -1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1905 -2.7286 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1818 -2.0622 2.0631 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3983 0.2241 0.0494 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -1.4819 0.2664 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0934 -1.4403 -0.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5137 -0.5865 0.5531 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.5820 0.4605 0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3240 1.6106 -0.0484 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8068 1.6061 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0033 -1.5696 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -0.1890 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 0.7628 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9325 -2.5064 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 0.3619 -0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -0.9599 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -1.9843 1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -1.8346 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -1.4141 0.6335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 -3.7929 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 -2.9535 2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 1.3401 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 -1.3327 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0568 -0.2731 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 -1.5620 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9800 0.7199 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6865 -0.5689 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1407 2.1055 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 1.5045 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7949 0.5720 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5581 -0.7261 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 1.9402 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 3.0354 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 2.4346 -2.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.2001 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2215 -1.1251 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6002 0.0643 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4070 0.8055 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6947 2.5644 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 2.2796 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 1.9143 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9552 -1.1502 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0313 -1.8850 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7530 2.0950 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 1.7985 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 -3.3405 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 -2.8820 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 -4.3508 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9744 -3.6805 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 -4.4565 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 -2.1689 3.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -3.2674 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 -3.8060 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -2.2487 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -1.1542 -2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3576 -0.5136 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4100 -0.1425 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -2.4416 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 0.9316 -2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5141 1.3465 -0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 3.6418 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 2.5652 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9064 3.9244 -1.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 39 1 0 0 0 0 8 16 1 0 0 0 0 8 51 1 0 0 0 0 9 18 1 0 0 0 0 9 53 1 0 0 0 0 10 24 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 19 2 0 0 0 0 12 25 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 25 2 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 35 1 0 0 0 0 29 36 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 33 1 0 0 0 0 31 64 1 0 0 0 0 32 34 2 0 0 0 0 32 65 1 0 0 0 0 33 37 2 0 0 0 0 33 39 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 35 40 2 0 0 0 0 36 41 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 40 42 1 0 0 0 0 40 68 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > 46889695 > 1.2 > 1 40 7 29 30 55 52 48 54 50 37 38 42 20 15 22 51 44 61 59 32 41 39 46 58 53 17 36 24 4 43 21 27 62 8 35 26 60 56 12 33 16 28 18 13 14 23 25 31 2 5 47 9 11 49 10 19 57 45 6 34 3 > 48 1 -0.18 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 16 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 21 0.2 23 0.12 24 0.57 25 0.16 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 0.18 36 -0.15 37 -0.15 38 1.16 39 1.16 4 -0.34 40 -0.15 41 -0.15 42 -0.15 5 -0.34 51 0.4 52 0.15 53 0.4 54 0.15 6 -0.34 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.34 70 0.15 8 -0.68 9 -0.68 > 10 > 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 21 27 28 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 22 23 25 rings 6 26 31 32 33 34 37 rings 6 29 35 36 40 41 42 rings > 42 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB7ADF00000001 > 156.6815 > 55.821 > 10165383 225 18335423457243355518 10581848 31 18186519869911163525 10864689 126 18409450262851732131 11828532 37 18339654424788943150 12107698 1 17346604028448044624 12128747 34 18272360954710510889 12156800 1 11826049956308504048 12788726 201 17095803226812968980 1361 2 17894639175068109748 13617811 41 18040716948170648997 13782708 43 16056602010901344887 14020679 6 17313107488428181835 14040222 383 17458635545062225803 14114211 68 17896054178019464666 14955137 171 18131355224008414053 15183329 4 12103845666132445227 15264996 19 17911821093094616896 15324884 4 18051431835871985690 15439362 3 17753067264719759116 15840311 113 18131071541682699137 15968369 153 17906173206963346611 16728300 4 13612572281782965684 17492 54 17386017195123735836 19309040 13 17272278318074319688 19315092 285 15648158682631292402 20642791 35 18412261735500094024 21033648 29 18340484586153355586 24771293 8 18335692905541633889 2818148 4 17839470990434653378 3411729 13 18341322366637205329 394071 54 18413666916056597705 4093350 32 17561365092954466924 513532 50 18343023289677035230 5265222 85 17330005002089125540 57527306 92 17095252432291572868 70251023 43 17901386697286320563 77296 10 17845370110872626791 86090 222 18409727391679664218 > 790.02 17.26 3.82 2.37 26.78 0.31 0.12 -0.11 -3.03 -1.73 0.52 -4.72 -0.83 1.25 > 1707.641 > 438.9 > 2 5 10 $$$$