44559813 -OEChem-04052402223D 52 55 0 1 0 0 0 0 0999 V2000 -1.3433 -0.8195 -0.3797 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6246 0.5707 -0.5412 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7889 0.6811 0.1776 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6530 -0.5398 -0.3165 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3888 -1.9854 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5230 -0.8550 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 -1.8768 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 0.1269 -0.7478 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1879 -0.4921 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5889 1.7559 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 -0.9943 0.9542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 1.9931 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 1.5556 -0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 -0.3129 0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 0.7395 1.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7581 0.8838 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 2.0783 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5330 -0.7862 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9392 -1.5586 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4173 -0.1641 1.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3952 0.6448 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6224 -0.4770 -1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8547 -2.9422 -0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -2.0369 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 -0.5624 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9623 -1.8604 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 -2.7225 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -2.0079 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 0.0255 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 1.9062 0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1632 2.6897 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -2.0553 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -0.5558 1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9757 2.8662 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 2.0865 -1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 1.7876 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6752 2.2769 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 1.1221 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1547 1.4211 2.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 -0.2334 2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 0.9797 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7782 0.9425 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 2.9950 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 2.1754 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6178 -0.8887 1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2263 0.0057 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0821 -1.7231 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 -2.5772 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0252 -1.4297 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 -1.4843 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 0.3223 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2998 -0.5248 2.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 2 21 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 2 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > 44559813 > 0.6 > 1 > 6 11 0.14 14 -0.28 20 -0.3 51 0.15 52 0.15 8 0.14 > 2 > 4 3 9 18 19 hydrophobe 6 1 2 3 4 5 7 rings 6 3 4 9 12 16 17 rings 8 1 2 6 8 10 11 13 14 rings > 20 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 02A7EDC500000001 > 83.1467 > 20.325 > 10366900 7 17895203207284698315 104564 63 18057328271089891384 10608611 8 18334851714621590821 10863032 1 18200315566293754851 10922523 26 18410008853608026716 10967382 1 18410852204817427148 11132069 177 18201707440788107966 11578080 2 17416092076211855689 12236239 1 17632859724871522463 12403814 3 18410011057221473029 12553582 1 18412261740148502108 12592029 89 18335422335423545731 12633257 1 18261969483063554467 12788726 201 17416992585130789984 128620 24 16008751333205287568 13140716 1 18338796848257266786 13221675 6 18409729564569189998 13224815 77 18412258471356597381 13296908 3 17821722862158419625 13581323 91 17385726910884394219 13583140 156 17240746411251927351 13675066 3 18131070424204958754 14004511 7 17704353260168690439 14223421 5 18262804080570247246 14787075 74 16880769736150006385 15196674 1 18410571781849150269 15219456 202 18333732429175166013 15309172 13 18341895199247070783 15536298 74 18343298184874403788 15653759 3 17749111101580815203 15775835 57 18131073783148757565 15848702 151 17417821577768530655 16945 1 18410852148729781054 17804303 29 18334300833531162695 17844478 74 18187088368782215965 1813 80 17986412013588193990 18186145 218 18201723967985565996 19422 9 17917430968579388607 200 152 18060127744243700261 20281475 54 18060416940875393703 20645477 70 18410564085294149318 20739085 24 18265074503457710185 21041028 32 18270411498496881785 21267235 1 18410581660479899646 21501502 16 18127404764244227358 22854114 111 18408321107496276924 23184049 59 18341620329771649827 2334 1 18051123997504647422 23419403 2 15371013754562276533 23493267 7 17676762077037881569 23559900 14 17022896831241104794 2748010 2 18336535066992339716 296302 2 15482383222804402066 3286 77 17240477001249840674 3323516 105 17675928698499780930 335352 9 18194679272216271076 5104073 3 18334293154304172561 7364860 26 18271241724919052796 74978 22 17131265895396347177 81228 2 16614201470016819539 9709674 26 18410291445276396718 > 411.59 7.43 2.09 1.34 0.11 0.32 -0.43 -0.25 -0.8 -0.98 0.36 0.57 -0.14 0.3 > 876.81 > 225.8 > 2 5 10 $$$$