30308550 -OEChem-04262416043D 48 51 0 0 0 0 0 0 0999 V2000 1.9345 -4.1106 0.8995 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -1.3663 0.3332 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4025 -0.0834 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3207 0.6187 -1.5262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8946 -1.4304 -0.5511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 0.6327 -0.1058 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -0.1134 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -0.2537 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0709 -1.3271 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 1.1865 -2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 -1.8742 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6946 -1.4800 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 -1.0711 -0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 0.9302 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8623 -0.6503 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -3.0860 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -2.6917 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6663 -3.4948 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1383 0.1614 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1355 1.1127 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 0.7521 1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8253 2.1421 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 0.4939 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 2.4432 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9318 1.7862 2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 3.1762 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 1.8177 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8677 2.7813 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6135 2.9981 2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -1.1796 -2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.5032 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 -2.2425 -1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 1.3787 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 2.0651 -1.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 1.1274 -3.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 -2.0497 -0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -0.1269 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7129 -3.0555 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 -4.4337 1.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -0.1954 1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5828 2.2881 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2711 -0.2532 0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 3.2040 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2034 1.6436 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 4.1177 1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8964 2.0963 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1558 3.8059 -0.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4101 3.8017 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 19 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 4 8 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 13 37 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 28 1 0 0 0 0 24 43 1 0 0 0 0 25 29 2 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 30308550 > 0.8 > 1 70 28 82 64 75 78 105 92 19 110 115 23 53 42 74 97 17 33 114 57 99 113 18 98 32 96 25 62 49 85 21 84 10 93 38 51 16 71 60 77 20 63 81 41 58 87 31 88 11 47 27 90 73 103 40 43 69 54 39 94 13 109 80 66 8 67 111 2 22 104 29 116 72 46 14 83 3 95 48 50 65 35 89 56 55 100 34 108 44 79 9 12 52 24 4 112 102 15 59 76 5 61 36 106 101 26 30 91 37 86 45 107 7 68 6 > 40 1 -0.18 11 0.12 12 0.05 13 -0.15 14 0.08 15 0.33 16 0.18 17 -0.15 18 -0.15 19 0.04 2 -0.08 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.55 6 -0.57 7 0.34 8 0.57 > 6 > 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 7 9 10 hydrophobe 5 2 6 15 19 20 rings 6 11 12 13 16 17 18 rings 6 14 21 22 25 26 29 rings 6 19 20 23 24 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01CE78C600000001 > 102.7332 > 45.743 > 10074138 170 17677615448532916499 11331351 85 17548117940593432659 11582403 64 18201714093793137982 11720765 8 17916872288540936174 1200032 147 17023770994988901844 12403259 415 18341060704233841419 12422481 6 17023449855582978381 12596602 18 16298680472308055881 12633257 1 15864066602443422427 12758862 11 18191332458692239726 13402501 40 18272366524766051080 13617811 41 18260265236221028301 13878862 14 17898551100385444317 13965767 371 17895740855733166298 14347329 18 18115042869150738724 14461889 52 17749685026046213987 14739800 52 18337944606934581363 14848178 96 18342739615302581297 14932701 244 17982709064605588415 15274700 232 14442935029702117013 15297060 5 18117587130541246756 17980427 26 18269815606518827366 19053607 189 18040716918512098845 19301679 30 8790304678727236773 21033648 29 18339636866883184672 21049683 118 18041267820992298603 21388113 180 18270395117586755433 21475661 188 18271800276488411400 21968339 14 17561361773419468300 22393880 68 18341897372680078759 2260408 40 10809633549853966447 23516275 100 18269824471369405641 23559900 14 18334022674449137454 2838139 119 18341887477106726463 328310 1195 17703791452755840632 3298306 158 18272076236774548329 3388396 114 16128100056716287520 3459 39 18113890559722140781 34797466 226 17775567533763388447 376196 1 18411417306539602747 3918712 181 18334011696866650709 4371632 12 15623956481656915170 44317340 157 17918276454909560143 508706 21 18195807594584875483 5104073 3 17970073254030939347 5109719 28 18339647849573697969 5223283 242 17056147046660488621 550186 83 16588310458121175678 57091435 61 18412538795715057385 5895379 119 17970916798171047740 59025328 239 16269983068915725846 6086070 43 18273219673080605642 67856867 119 18190174586579723019 7808743 9 18116442620662390460 9658208 31 18336555991951874686 9849439 229 18333728039903147393 9981440 41 18186525419161598539 > 580.82 14.65 4.47 1.92 18.39 2.14 -0.44 -14.29 -1.94 -1.37 2.31 -3.86 -0.61 3.02 > 1257.436 > 320.4 > 2 5 10 $$$$