439513 -OEChem-05102410563D 57 60 0 1 0 0 0 0 0999 V2000 0.1181 -0.8756 -0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2619 -0.7876 0.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9146 0.4292 -0.0816 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0889 0.4192 -0.2411 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3670 0.4016 -0.6907 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1078 -0.8933 -0.2149 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3904 0.1701 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0995 1.7048 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 1.6960 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -2.1242 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -1.9626 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -2.1691 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6039 -1.3575 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.6376 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 0.4187 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -0.8434 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 0.4249 -2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6137 0.9723 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 1.6721 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3020 0.4053 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 0.6616 1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.9626 -1.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0828 -0.6671 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 0.4512 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0484 -0.9745 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1916 0.3950 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 1.8429 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 2.5903 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 1.7808 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 2.5860 -0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3502 -3.0266 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 -2.1657 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -2.7771 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2200 -2.3732 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 -3.0434 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -2.3318 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 -1.6185 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9933 -1.7634 1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 2.5718 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 1.6354 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9588 -0.4434 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 1.3197 -2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4482 0.4075 -2.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -1.7276 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6166 -0.8836 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.3125 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7087 -0.3762 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 1.3743 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8882 0.7642 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3910 2.0434 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6632 1.7984 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2025 2.5419 1.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2763 0.3666 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 0.4273 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1378 -0.3777 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5888 0.8457 2.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6569 1.3010 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 1 22 1 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 M END > 439513 > 0.6 > 1 2 > 0 > 3.2 > 5 1 21 hydrophobe 5 2 4 7 11 13 rings 6 1 2 3 4 8 9 rings 6 1 3 5 6 10 12 rings 6 5 6 14 16 19 20 rings > 21 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0006B4D900000001 > 67.7077 > 25.501 > 10062212 137 18261670475898582395 10967382 1 18409735040641832495 11132069 177 18335138700336468267 11961588 58 12750942369608373594 12173636 292 18341333306235211207 12236239 1 17749392602775859020 12403259 415 18334289834204619148 12403814 3 17603864520751676773 12553582 1 18335426776609529845 12633257 1 17894910754176062395 13140716 1 18408881858495281010 13224815 77 18412822512242365446 13533116 47 18129388111791412283 13583140 156 16951102046109431860 13675066 3 18186803569585194841 14178342 30 18338796822587533707 14223421 5 18411978023183064564 14289901 80 15985109604304654391 14341114 176 18337103485024295226 14787075 74 17414431998415952817 14790565 3 17976269246055183588 15196674 1 18410298033845801891 15375358 24 18343581850136683669 15536298 74 18342461417475412471 15788980 27 16877654673922156925 16945 1 18264484001557603838 17349148 13 18334845117604207823 17980427 23 18115299128712175364 1813 80 16877951555194459197 18186145 218 18411138034853883886 18785283 64 18117005575154105965 19050596 39 18334294275195469755 20559304 39 18335427829066089940 20715895 44 17970051254797525101 21267235 1 18264786388682885047 21421861 104 18041836208268431546 21452121 103 18271241629754259970 21756936 100 17698709631042004024 22149856 69 18268453308134424635 22182313 1 18043241349890232029 23503953 91 18408039624024479929 23557571 272 17987244498008258206 23559900 14 18341906194553123084 2748010 2 18409172099410552598 2838139 119 15911333598874883912 296302 2 17346313829791154601 312423 11 15574720161833686781 335352 9 18338240362298022495 34797466 226 16056882476798195161 34934 24 18201719578571343317 350125 39 18265623091108584812 394222 165 17243595362424237844 4072396 5 18335696127009374369 4340502 62 18413112749712021835 465052 167 16878236306930575249 474 4 17917424371610011280 495365 180 17632576024252549862 5104073 3 18409735075455512147 5374978 207 18409168796612252961 58807428 26 18333722516232814130 633830 44 17988359377308639644 7364860 26 18200595791983855574 9709674 26 18411703170851258775 > 432.17 9.15 2.12 1.42 7.03 0.56 -0.38 -2 3.7 -0.61 0.07 -0.98 -0.28 0.22 > 905.721 > 240.3 > 2 5 10 $$$$