8393 -OEChem-03282418503D 32 32 0 0 0 0 0 0 0999 V2000 -0.9228 -0.0614 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 1.3132 1.0587 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 -0.4470 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5008 0.1798 0.1304 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 -0.0351 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -1.8748 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 0.3864 -0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5585 -2.2647 1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -2.6428 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.4552 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 1.6415 -0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 2.4813 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8884 0.4777 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 0.4158 0.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -1.0250 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 -2.1718 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 -2.0345 1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -3.3377 1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -1.7249 2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -2.3712 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -3.7225 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1864 -2.4303 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 2.5589 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 3.4745 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6784 2.5246 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0726 2.2598 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7713 -0.4477 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0393 0.8662 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 1.1534 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.5980 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8706 -1.9103 -0.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -1.3236 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 23 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 M END > 8393 > 0.6 > 1 31 13 28 21 14 30 20 23 18 26 16 25 29 24 9 2 22 19 3 10 12 5 27 6 11 4 7 15 8 17 32 > 14 1 -0.21 10 0.11 11 -0.15 12 0.18 13 0.78 14 0.3 15 0.3 2 -0.57 23 0.15 3 0.31 4 -0.71 5 -0.66 6 0.26 7 -0.09 > 4 > 4 1 2 acceptor 1 4 acceptor 3 6 8 9 hydrophobe 5 3 4 7 10 11 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000020C900000001 > 26.2355 > 20.297 > 10980938 120 18411696599514008845 12202030 40 16589173548868399499 12553582 1 18048877386091031567 12932764 1 18335706001244748029 13083527 12 17971721489852348218 13380535 76 18263924513258113106 14251717 144 18408877460248140823 15279307 12 18272089448062289071 15442244 35 18125446302291767849 15502708 68 18334851762066521996 15669948 3 17561080332918547413 15775835 57 18201164355137785681 15852999 172 17531524398879207091 16945 1 18341343231588159916 17990270 104 18267866086139281294 201361 129 18342184361930593121 204376 136 18116996800161101076 20559304 39 18201158754299672993 20645477 70 18409441467333268367 20871998 22 18123750842513810598 21499 59 18264767851319134252 21524375 3 18265608982441827628 22445834 79 18341055103680682081 2255824 54 18409173177436748630 23419403 2 15000728878592692370 23598291 2 18271806783542836383 2748010 2 18046644548878997078 3250762 1 17680686160865085388 33824 294 18333732446444719115 474229 33 17976823412662548243 528862 383 18408878533952995950 603831 33 18058435673099896839 633830 44 18269566085697911228 7364860 26 18342742888288836326 81228 2 17114364954568915384 81539 233 18260827141657788380 > 282.01 6.06 2.75 1.07 6.47 0.99 0.19 -1.33 0.07 -3.39 0.12 0.2 0.53 -0.66 > 567.62 > 168.3 > 2 5 10 $$$$