70467679 -OEChem-03282404593D 35 36 0 0 0 0 0 0 0999 V2000 3.5847 -1.4259 0.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 0.8148 0.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 0.3568 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 0.0255 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.5667 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 -0.9116 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4303 0.2085 -1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 1.3729 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 -1.1051 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 0.0154 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 0.5496 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 -0.1674 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -0.6177 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -0.1608 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -0.5216 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0009 2.4907 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 1.7050 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8558 -0.8470 2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4022 -1.8175 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0234 -0.6485 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.0947 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 2.2058 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5135 1.4305 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -1.1258 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 -2.0846 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 -0.9305 -2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 0.8095 -2.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3186 1.4807 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 0.6558 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7275 0.6324 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -1.1031 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5302 -1.5920 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 -1.3992 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1868 0.4250 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2174 -1.4589 1.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 35 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 M END > 70467679 > 0.6 > 2 5 4 3 1 7 6 > 11 1 -0.65 11 0.14 12 0.06 13 -0.29 14 0.66 15 -0.3 2 -0.57 32 0.15 33 0.15 34 0.15 35 0.5 > 5.2 > 5 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 14 anion 8 3 4 5 6 7 8 9 10 rings > 15 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433405F00000002 > 44.0258 > 25.428 > 10219947 1 17346607365220668269 10922049 32 11671784879415961701 11031198 65 12535351177368906532 11132069 177 17967814967804001155 11401426 45 17749104513280363583 11769659 78 18113338587330548747 11806522 49 18340768234367615331 12251169 10 17203325628296372436 12403814 3 17417804028764046305 12423570 1 10919825595624455005 13024252 1 18187644678552686924 13571099 22 17603311452848155202 13581323 91 17894912936151193916 14115302 16 18041008374738895519 14252887 29 17703806815990995543 14289901 80 16988571177601781619 14943859 89 11312054344420408813 14993402 34 16877951545998031591 15207287 21 18411426119864806327 15375462 478 18202566180928730857 16945 1 17895777139284411049 17862501 102 18411980256534618003 19010151 120 18201165403283600273 19026448 4 16415208814768814001 200 152 18333446530503466279 20645477 70 16226053300997403418 21501502 16 18050007993144120653 21501925 9 18131073748831353593 23402539 116 18131347501657215773 23557571 272 17274559628380948921 23559900 14 18260834830097562952 265663 24 18202563977594547331 296302 2 18131636698563144489 3286 77 18333447651104912701 369184 2 18411697656450341060 4047638 21 13039188112857742350 4990 188 14562530686979258763 57812782 119 16950285104606435652 69090 78 18334011717844971403 > 296.95 6.94 1.26 1.22 1.93 0.31 0.39 -1.38 -0.99 -0.26 -0.26 -0.02 -0.18 -0.17 > 617.243 > 166.8 > 2 5 10 $$$$