59444392 -OEChem-12282220063D 46 48 0 0 0 0 0 0 0999 V2000 -0.2584 -1.9834 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 2.7967 0.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5069 -2.1378 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3722 -0.8797 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.3774 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 0.4118 -0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 -0.7815 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -3.3062 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 -2.5752 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 0.3688 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -0.9443 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7640 -0.8045 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4845 1.5827 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5509 1.5327 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 0.3460 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8659 1.5615 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 1.4510 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 0.0864 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5349 0.2132 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 0.1048 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7575 2.6923 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0620 -0.1127 1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 -3.6684 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -3.0130 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5093 -4.1551 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -1.7892 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -2.8172 2.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -3.4542 1.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2602 -1.8972 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -1.7450 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 2.5244 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.4216 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 1.2983 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 2.4742 -0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 0.8474 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4828 -0.8827 0.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6064 0.1316 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5459 -0.6762 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 1.0658 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 3.4942 0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9630 3.0262 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7133 2.5292 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 3.4651 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8431 0.6729 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 -0.0974 1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 -1.0794 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 12 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 2 0 0 0 0 11 19 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 59444392 > 0.6 > 1 13 10 8 9 14 2 7 4 5 11 6 3 12 > 21 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 0.14 16 -0.15 17 -0.14 19 -0.15 2 -0.53 21 0.14 29 0.15 3 0.42 30 0.15 31 0.15 34 0.15 37 0.15 4 -0.14 43 0.45 7 0.08 > 3.4 > 7 1 1 acceptor 1 2 donor 1 22 hydrophobe 3 3 8 9 hydrophobe 6 1 3 4 5 6 7 rings 6 4 5 11 14 17 19 rings 6 6 7 10 12 13 16 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 038B0CA800000001 > 70.3999 > 35.57 > 10319926 262 18270949242151893432 10411042 1 17907860948621964223 10906281 52 18200051572156212132 10967382 1 18339652152861337597 11045977 3 18131346428205873672 11405975 8 18335702801668393488 11578080 2 13037812559376576825 12035758 1 18341908406292404075 12236239 1 17894351086226559892 12403259 226 18054790847920061753 12403260 363 18339080514141753229 12403814 3 17530966882133502213 12616971 3 17167863080630681764 12838862 33 18339067195680932713 13140716 1 18267872872124058657 14466204 15 18411138034970090728 14790565 3 18267034859776155333 14844126 61 18266456688442761210 14866123 147 18334576892665760219 15042514 8 18337114552538052375 15131766 46 16011305606201525998 15196674 1 18339368461401992359 15238133 3 18260839180831109196 15375358 24 18202571669944116020 16945 1 16753543201686035071 1813 80 16950567645568836990 20554085 129 18057304120668231969 20600515 1 18411147930527774972 21033648 29 17632282506857370402 21267235 1 18337403724038096287 21279426 13 18196660596622609806 21421861 104 17896312520550037970 21524375 3 18335146380107317191 22182313 1 18056789613508790191 2334 1 17547301459241618023 23366157 5 17827641679739172868 23402539 116 18342452638488458740 23558518 356 18118407486474729245 23559900 14 18200049352243189614 23622692 118 18055907942569448191 25147074 1 18115594888902937484 3004659 81 18260277352322945404 335352 9 18410858793476542605 34934 24 18411417285153845934 350125 39 18338810000206736585 4409770 3 17823962468571158028 5104073 3 18266470814858417859 5364581 5 18054775446415960512 5385378 56 18194410983411696585 559249 180 18261388936534019226 5924683 9 18200025291198573990 59755656 215 18270126704407094590 7226269 152 18343019969641130192 7364860 26 17978517430070037391 8809292 202 18263935499758069511 9709674 26 18270695258480421279 9953998 17 18338782482778312448 9981440 41 18410017619663249539 > 441.01 11.7 2.98 0.97 20.1 0.94 -0.19 -3.24 -3.74 -4 -0.12 0.72 0.37 -0.31 > 950.118 > 244.9 > 2 5 10 $$$$