24787167 -OEChem-03282415303D 25 26 0 0 0 0 0 0 0999 V2000 -0.1161 1.7190 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 0.4882 0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2814 2.3827 -0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -0.6435 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9885 -0.9725 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 0.6919 -0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9019 0.0256 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -1.6029 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -2.4433 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.0892 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4747 1.4574 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8238 -1.2243 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1725 0.1221 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3342 -0.1972 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -0.8925 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2613 -2.6676 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 -2.9575 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 -2.9149 -1.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3807 -2.6387 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 2.1441 0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -1.9960 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 0.2771 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 -1.0099 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5020 -1.3532 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0315 -0.3130 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > 24787167 > 0.4 > 1 2 > 22 1 -0.23 10 -0.15 11 0.71 12 -0.15 13 0.08 14 -0.15 15 -0.3 16 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.57 4 0.03 5 -0.17 6 0.08 7 0.01 8 -0.15 9 0.14 > 1 > 5 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 1 4 5 6 7 11 rings 6 4 6 8 10 12 13 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017A38DF00000001 > 53.3056 > 25.397 > 10608611 8 18340200804541927032 10967382 1 18411136969533273582 11132069 177 18341887549831091402 11471102 20 18410851066482275607 12032990 46 18409736157391552975 12251169 10 18341051907908613138 12390115 104 18129399132356117512 12932764 1 17489010609354846542 13140716 1 18123188171395218451 13221675 6 18411138056139036870 13380535 76 18412261752891492350 13581323 91 18334575758740898934 14144814 61 18410855430200644850 14325111 11 18338796706697204676 15196674 1 18410573942212340678 15209294 21 17774453702329785833 15219456 202 18201158737388822750 15309172 13 18342463642564052843 15442244 35 18265892445925203298 15536298 74 18343019939723727022 15775835 57 18272936045918642930 16945 1 18411973697823904406 17844478 74 18334019388914609065 193761 8 17834677098009434119 200 152 18130776868139177389 20510252 161 18272653406995414841 20588541 1 18341897423765849407 20871998 184 18343302548318447103 21029758 27 18187935022600200493 21267235 1 18410020956646765358 21501502 16 18266175037229043712 2334 1 17690559010540431661 23402539 116 18342166795846447703 23463225 33 18408603660435821894 23559900 14 18054783980515892310 2748010 2 18267021648392481597 43471831 8 18262235508515815387 5104073 3 18338795607396379544 528886 8 18340481261632455194 53812653 166 18271803579344324138 69090 78 18272365399442102935 8809292 202 18189055450613278026 9709674 26 18412830170396316854 > 291.09 6.22 2.17 0.65 1.37 0.08 0.02 -0.19 0.81 -0.83 -0.12 -0.17 -0.06 0.15 > 631.459 > 159.3 > 2 5 10 $$$$