70501855 -OEChem-03292401363D 49 50 0 1 0 0 0 0 0999 V2000 6.1345 -0.6900 0.0776 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 -1.7779 -0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3758 -0.0314 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6054 0.6490 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.3882 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -0.7625 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2979 1.3815 0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1646 -0.7743 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 0.0064 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 0.6491 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 -1.3277 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 0.0150 0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7018 1.2845 -1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0386 -1.2820 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.0157 0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 1.2853 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6802 0.6510 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 0.6547 0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6414 1.3629 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -0.7524 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8175 -1.9451 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 -0.5743 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 1.1986 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0809 1.9961 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 1.8731 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0335 -1.7984 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 -0.2799 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 2.4156 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0536 0.9094 1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 -1.3948 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -1.2590 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 0.2790 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 0.7825 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1277 -2.1342 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3098 -1.5805 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1054 -0.4857 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2568 1.7832 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4908 -0.5137 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4830 -2.2462 0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2982 -1.0644 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -0.4836 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 1.7854 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 1.1965 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 0.7897 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 1.4916 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 2.3566 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8906 -1.7542 0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6198 -2.4215 -0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5114 -2.5970 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 21 1 0 0 0 0 2 20 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 70501855 > 0.8 > 1 36 78 87 66 53 69 22 75 43 73 63 81 17 45 70 85 56 88 60 15 29 80 76 84 71 10 54 51 97 61 86 64 40 89 59 47 74 14 67 95 92 20 77 44 49 48 99 27 90 72 55 101 35 25 42 32 19 93 24 12 38 57 46 100 58 8 83 23 26 28 94 5 96 18 68 79 2 21 102 41 91 6 82 4 9 65 34 62 39 52 11 50 7 98 33 31 30 3 37 13 16 > 16 1 -0.43 10 -0.14 12 -0.15 13 -0.15 15 -0.15 16 -0.15 17 -0.14 18 0.2 2 -0.57 20 0.66 21 0.28 36 0.15 37 0.15 4 0.14 41 0.15 42 0.15 > 7.2 > 5 1 14 hydrophobe 1 19 hydrophobe 1 2 acceptor 6 10 12 13 15 16 17 rings 6 3 4 5 6 7 8 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0433C5DF00000001 > 41.4818 > 25.372 > 10 15 15984820462700615803 12011746 2 15936130767997590889 12107183 9 17481434772629215290 12166972 35 18408608075652432257 12236239 1 18335423478359560749 12596602 18 18342739624230022329 12616971 3 16702292464886433716 12633257 1 16486970730489136975 13073987 5 18202282480921656008 13288520 33 18335421249281921277 13533116 47 18410575127744945520 13668630 136 17822292414225765315 13685833 64 18408042909447822186 13862211 1 17603863378174279520 13885169 127 18333730192299155645 14028597 1 16630256809631599115 14123256 10 13984662559708113063 14251764 18 17846497049523251519 14341114 176 18059855090523504896 15048467 5 10015865371097677443 15183329 4 16153422844733146701 15188451 53 18411699889807026225 15475509 35 18271516512742733242 15690457 1 18341610443353468751 15716309 27 18131069359875839507 17844677 252 18272655631968146992 1813 80 17749112158354007580 18222031 100 17385442120362002500 19784866 240 18040721376776984365 200 152 17676201395069987133 20028762 73 18334295383165715714 21150785 3 16805045133626568174 21267235 1 18260552225401983117 21344244 181 18186525392986009258 21792934 111 18131346415463552729 23035841 295 18334295370807730267 23402539 116 17632570544396786101 23522609 53 17973193685068817276 23559900 14 18271516594019778208 23569943 247 17899130512738359466 23576562 1 15286222698978113759 29717793 49 17967535692414808141 3004659 81 17385443241010577381 33532 11 18408321072963049962 34797466 226 12973891377370220282 34934 24 10447927256845987669 4072396 5 15195567892659122596 4340502 62 16702305650250974958 465052 167 18202284672182970046 5104073 3 18060417993221542072 5283156 175 18408888443386644097 5385378 56 14045751391429853596 559249 180 18408603630977660389 57724786 102 14188990328810158370 59755656 215 17313103042583408531 7495541 125 17346311643626667944 9971528 1 18260546736671740548 > 420.43 18.44 1.69 1.04 10.91 0.31 -0.06 11.24 3.11 -1.07 -0.01 -0.32 -0.3 0.17 > 857.921 > 242.4 > 2 5 10 $$$$