60111568 -OEChem-05032419413D 44 46 0 0 0 0 0 0 0999 V2000 -1.5309 -2.0993 -0.0144 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 -2.8173 -0.0944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -0.5458 0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 -0.0547 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 0.7966 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5518 -1.3635 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 -0.0286 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 -2.2379 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 -1.4068 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7147 0.4589 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -0.5603 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 1.8252 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6022 2.5432 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 -1.6356 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 3.9966 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.2945 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 -2.1325 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3623 -0.1353 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 4.2003 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2096 -1.8113 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 0.1860 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -0.6521 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 4.7688 0.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5650 -0.2921 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4496 0.5236 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 1.2663 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 1.6009 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -1.1249 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4686 -1.9263 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2447 -3.0346 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -2.7143 0.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 2.3688 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.3881 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2420 2.0338 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 4.5359 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 4.4278 0.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 -3.0375 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6832 0.5275 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 3.8788 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9288 -2.4632 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 1.0847 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7001 -0.4026 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 4.8945 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 5.1147 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 60111568 > 0.8 > 1 6 16 9 3 8 18 11 17 2 19 20 5 12 7 21 10 4 14 15 13 > 32 1 -0.08 10 -0.05 11 0.1 12 -0.1 13 -0.29 14 0.54 15 0.28 16 0.09 17 -0.15 18 -0.15 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.3 3 -0.49 32 0.15 33 0.37 34 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.18 7 -0.18 8 0.18 9 -0.14 > 6.8 > 6 1 2 acceptor 1 23 hydrophobe 1 3 donor 5 1 7 9 10 11 rings 6 16 17 18 20 21 22 rings 6 4 5 6 7 8 9 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 03953AD000000001 > 53.7634 > 30.503 > 10006869 2 17831292797267239177 10050765 1 18193558003371168123 10498660 4 18263639559516213308 10670039 82 18191041027854593134 1100329 8 18337111292795135227 11045515 52 18260547788453314549 12403259 226 18270114600893601554 12516196 113 18409449185157546247 12788726 201 18043249033175196504 13402501 40 18341891888006679242 13540713 5 18057051418568850131 138480 1 14591238484609553876 14020679 6 18041295296361756137 14028597 1 17268101307543243217 14347332 77 18193274088157045386 14955137 171 18263664925767007195 15196674 1 18341894078023599938 15439362 3 18192710279225930749 15927050 60 17691974082295634004 15961568 22 18410015451374301188 167882 2 18119812662435585093 17980427 23 17988933236901011653 18336668 15 18040439888388130981 18681886 176 18412259575643792738 18785283 64 18118127102651911265 19611394 137 17899145077246435210 21033648 29 17846482721760584395 21033650 10 17831332435821419566 21267235 1 18411144645247058163 21304253 13 18340773646153496161 21344244 246 17906720750763062735 221357 26 18271808961286875750 2297311 6 18338807719046287814 23352939 185 18342463638079246864 23366157 5 17970347237951909677 23402539 116 18412259519566572775 23557571 272 18340210669954991374 23559900 14 18340197583674839633 23845131 108 17114108763939089569 25147074 1 17986680471051916199 335352 9 18410292498450433855 34934 24 18336541608802596147 469060 322 18339088068878763024 5104073 3 18341612568634612130 532947 4 18194123151255899892 5385378 56 18050578631764754969 7399639 24 18201144469961366710 > 466.33 11.68 5.02 0.76 0.24 8.58 0 -8.05 0.42 2.89 -0.66 0.23 0.14 0.41 > 979.109 > 262.9 > 2 5 10 $$$$