12227257 -OEChem-04252402003D 49 49 0 0 0 0 0 0 0999 V2000 -4.9923 -0.0914 1.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8074 0.8883 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2278 2.2302 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 2.1741 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 -0.3245 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 1.0941 1.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -0.2122 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 0.7700 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7642 0.9814 -1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -1.5984 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2520 -1.3290 1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3574 -2.5126 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 -2.3922 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 -3.6255 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -1.2551 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 0.0419 -1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1435 1.1025 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5738 1.1309 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4705 1.9091 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 0.5124 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5793 0.5060 0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 2.5037 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 3.0469 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5173 3.1438 2.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8077 1.9771 2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1295 1.4681 1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8393 0.9248 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7923 -0.0616 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 1.6790 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3714 0.6063 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 0.0201 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 1.4428 -2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 1.6343 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 -1.8154 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 -1.2369 1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3394 -1.2049 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -2.3286 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 -3.4498 -1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7797 -3.4025 0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2170 -4.1400 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -4.3295 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8503 -1.3857 -0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 0.0768 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.9896 -1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9097 2.3030 -2.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9198 2.7663 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2610 1.2729 -2.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 0.0203 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2607 1.0589 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 M END > 12227257 > 0.8 > 2 1 > 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 > 5.8 > 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 21 > 0 > 0 > 4 > 0 > 0 > 1 > 1 > 00BA92B900000002 > 125.7726 > 25.373 > 10064457 181 18342181115109085241 10165383 225 18339656627647944085 10863032 1 18268142253111251644 10906281 52 17417539128678418408 10948715 1 18186236243023247132 11578080 2 17910969255198235216 128993 33 18339066160113331325 13134695 92 17769914801912437550 13140716 1 18198896101541597816 13224815 77 18187916266936675573 13464514 151 17273685649775702320 13583140 156 16153970427013833327 13681431 1 17693083077042621751 14386348 128 18341043094889111173 14713325 29 18119251911747739558 14787075 74 16227471765660575093 14817 1 15288783453221814060 14955137 171 18047169892162605042 15295992 7 17917145138553293280 16945 1 17631717301544860750 1813 80 16913140127186943758 18186145 218 18131626798674369061 18981168 100 18198882864162071873 20691752 17 18058429002546648545 21041028 32 17770785615206005944 21285901 2 8285939942716639923 21524375 3 18333730238578340722 23184049 29 9366803930188865926 23419403 2 17540303861994221418 23557571 272 17821731590286670677 23559900 14 17532645729347054525 238 59 18196908038452559725 25 1 18202561782887195686 2637199 183 18059864973353814577 3323516 105 18340779151752326309 350125 39 18268984457031790030 3797600 57 17313387859002580869 458136 41 18412272713763868455 49207404 50 18334298652109886277 495365 180 18048847759865248445 5845 1 16116778101716347206 633830 44 17775566455421154833 6442390 28 18340209716673153163 81228 2 17761754557550561887 > 426.3 6.68 3.08 1.8 6.63 2.46 0.3 -3.72 0.35 -0.46 -0.2 0.21 -0.71 0.99 > 873.573 > 244.4 > 2 5 10 $$$$