16079861 -OEChem-04232404583D 57 58 0 0 0 0 0 0 0999 V2000 -2.8558 2.5000 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 -0.1549 -0.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 0.1121 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -1.1637 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 0.0126 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1652 -1.3136 -1.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1672 -0.5572 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9174 0.1199 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7236 1.3712 -0.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 0.0467 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -1.1928 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 1.2195 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -1.2606 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 1.1517 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0466 -2.5974 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 2.4178 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -0.0885 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 -3.7492 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -2.7480 0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5152 -2.9130 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5430 2.6419 0.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 2.4794 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 3.6659 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 -1.1310 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -2.0435 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4250 -0.6958 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7893 0.9561 1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4393 -2.3677 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 -0.8757 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 0.2499 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 -1.2105 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -0.7325 2.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0433 1.0005 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 1.4514 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 1.4021 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 -2.0635 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 2.1502 0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 2.6668 0.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -4.7246 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 -3.7089 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1743 -3.7638 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0900 -2.5199 1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7001 -3.7760 0.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1443 -2.0990 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -3.9594 -1.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6988 -2.7392 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3663 -2.3057 -1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 3.6187 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 2.6031 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3059 1.8854 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8285 2.2405 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 3.4870 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.8035 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8904 4.5876 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 3.6845 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 3.7451 1.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 -0.2655 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 38 1 0 0 0 0 2 17 1 0 0 0 0 2 57 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 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 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 16079861 > 0.8 > 1 9 5 7 3 6 8 4 2 > 16 1 -0.68 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.14 15 0.14 16 0.14 17 0.08 2 -0.53 36 0.15 37 0.15 38 0.4 57 0.45 8 0.14 9 0.28 > 6 > 7 1 1 acceptor 1 1 donor 1 2 donor 4 15 18 19 20 hydrophobe 4 16 21 22 23 hydrophobe 5 3 4 5 6 7 rings 6 10 11 12 13 14 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F55BF500000001 > 101.5684 > 35.52 > 10074138 170 17044539884516118776 10693767 8 18202289087156591518 11069576 57 17915998270774939471 11370993 70 18194114355057044813 116883 192 17691125937923680462 121448 382 17840304750343609266 12160290 23 17259364674132403442 12553582 1 18050300162669110930 12730499 353 18263091066575769363 12788726 201 17253155229275010810 13004483 165 17471001489297361938 13009979 54 17773887397690635507 13083527 12 18191289508581598002 13140716 1 18192997247285750778 13583140 156 16807277244935823953 13681431 1 18263374598720248378 138480 1 18338233743848117690 13899415 180 18043796611667817054 13911987 19 17974010853703731741 14181834 199 18408604751642475102 14250199 8 18334856108868629781 14251757 5 17545613253120241636 15502722 9 18410291436728400083 15842332 3 18059871536485700257 16945 1 18408891762457406258 17138139 8 17268608203831310247 17349148 13 18336536192421289144 17492 89 18412543181029913455 17818456 19 17557999342286936857 1813 80 18198067971332674062 19591789 44 17762060243194707683 19930381 70 18337388348530034093 20567600 347 18265610068746663778 20600515 1 17696464088251116946 20626108 58 18194100950475209738 20645477 70 18335698364782482475 20775438 99 17615071778465607829 21033648 29 13264332987380179989 21054139 6 17912632798741321903 21452121 199 18338783512415058672 21524375 3 18044369663410627536 21634736 98 18340207384363259207 221490 88 18408047299178822531 22149856 69 18192449657011418011 22393880 68 18342744021991709652 2255824 54 18410856559650871818 22907989 373 17038117671130436756 23114952 82 18260550021851898829 23402539 116 18120929504399117754 23419403 2 17752174264141076724 23557571 272 17406826286172629458 23559900 14 18410564068504696051 23566358 27 18410867563915909063 23598291 2 18129676200890853025 238 59 18335989773527957858 257057 1 18049157761840334170 26353 1 17975713696434927982 2748010 2 17904787792056907138 3060560 45 18337954626977660524 312423 11 18341905060845150507 340366 18 18124316004670639285 34934 24 17904198122669209154 352729 6 17976830001311081712 4280585 95 17982740671207148582 4409770 3 17329707038415603042 474 4 18265331892283899849 5281201 14 18260545594136067213 58051976 378 18339076089940420159 59755656 215 18335698368766317380 6025842 7 18339355366342352791 6138700 20 18411704279885939046 6287921 2 18261402186413234317 6443956 14 18337955576170558004 6992083 37 17838909131070551033 70251023 43 18335976468579293419 7364860 26 18411136935321221944 7471813 234 18341041922199210304 7832392 63 18121779422465287953 81228 2 17398120352887062962 8272917 22 18411985775641251399 84936 182 18272089452051496336 9709674 26 18408325480116116139 9981440 41 18120648295240381457 > 461.59 7.87 4.39 1.2 8.9 0.56 -0.26 -0.03 -1.37 -5.46 -0.3 -0.06 0.12 -0.6 > 963.544 > 266.6 > 2 5 10 $$$$