77509 -OEChem-12282221483D 42 43 0 0 0 0 0 0 0999 V2000 3.9921 0.1168 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9921 -0.1166 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5255 -0.1552 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 0.1549 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 0.6670 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 -0.6672 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 0.9060 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.9063 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6794 -0.4942 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6825 -0.4975 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3942 1.6290 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6801 0.4953 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 0.4973 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -1.6288 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 -1.4673 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0614 1.4670 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 -1.7232 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6900 1.7230 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9492 1.9408 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9492 -1.9410 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7524 -0.2704 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 -1.5843 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -0.0911 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -1.5878 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 -0.2735 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 -0.0971 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4847 1.7469 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 2.1467 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 2.1444 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 0.2718 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 1.5855 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 0.0926 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5786 1.5875 1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 0.2735 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.0962 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -1.7463 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0180 -2.1460 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0183 -2.1448 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7445 -2.3120 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7444 2.3117 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3504 -2.7570 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 2.7568 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 3 15 1 0 0 0 0 4 8 2 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 2 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 M END > 77509 > 0.6 > 1 2 > 16 1 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 0.14 20 0.15 3 -0.14 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 7 -0.15 8 -0.15 > 2 > 4 4 1 9 10 11 hydrophobe 4 2 12 13 14 hydrophobe 6 3 5 6 7 15 17 rings 6 4 5 6 8 16 18 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00012EC500000001 > 69.5237 > 20.324 > 11132069 177 18413666915660744018 11401426 45 18410568492289199757 11471102 20 18411696591034772604 11806522 49 18410292540445239957 12403259 226 18263918861529869372 12403259 415 18410006620536665236 12670546 56 16153694410861641932 13140716 1 18266458891564876200 13221675 6 18341891891879542823 13533116 47 17531239522715952098 13583140 156 16515978054795877768 13760787 5 18408603656067060077 13862211 1 18410287025544104283 14787075 74 18337391646621494187 15196674 1 18410574010921254913 15209294 21 17846227600993254785 15375358 24 18334294253847149323 15536298 74 18272654498159687854 15788980 27 17095240311144828395 16945 1 18410855442948292614 17349148 13 18113622287147583490 17844677 252 15626225718853166194 19489759 90 16443058396518283445 19784866 240 15266518227291002158 200 152 18202557385209995325 20028762 73 17986394614718941295 20510252 161 18201158754268330080 20645477 70 18265043648739664543 21029758 11 18343297080910007801 21267235 1 18411146830730920294 22854114 59 18412543206435096920 23402539 116 18186793686633377159 23402655 69 18340199701030504029 23557571 272 18200886062531375228 23559900 14 18193830440845313450 26918003 58 17894628141127898875 2871803 45 18409727331217695276 296302 2 17095526184104740167 34797466 226 15841273773644616816 34934 24 18337102385496953027 4072396 5 18262502720185301642 4340502 62 16805041809184757483 474 4 17169560816689253828 474229 33 18411134762073291554 4990 188 17917720076024103758 5104073 3 18410855498782868408 5374978 207 18335697252517763336 537710 114 18409171025853338148 542803 24 17632298977439752025 633830 44 18272934925137803412 69090 78 17989202663924550294 7495541 125 16154289319793280733 9709674 26 18410299081591300086 > 370.43 10.93 1.68 0.97 0 0 0 0 0 0 0 0 0 0 > 785.671 > 201.5 > 2 5 10 $$$$