14287405 OpenBabel01122615033D 38 38 0 0 1 0 0 0 0 0999 V2000 -2.3451 -1.1220 1.6899 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4585 -0.1172 -1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0445 -0.2711 -0.8124 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2230 -1.2501 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -0.9729 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.1224 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 1.2426 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5141 -1.6321 -1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0236 0.3637 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 1.4410 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8864 -0.2582 0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0920 0.5518 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 0.7711 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 0.5670 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9202 1.5883 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 -0.7794 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -0.1851 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 0.5011 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 -2.2002 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 -1.4047 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -0.9735 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 -1.7859 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 0.8475 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.8880 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 2.1034 -0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 -1.8240 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6072 -1.6671 -1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -2.4579 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 2.4467 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7837 -0.2579 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 1.5138 1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 1.7354 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8242 1.7351 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4185 2.5571 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2114 1.2645 -1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 -0.9202 -0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.6118 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0860 -0.8570 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 6 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 18 1 6 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 10 2 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > 14287405 > 0.6 > 4 72 27 68 64 8 69 28 83 22 63 57 80 51 39 66 47 70 42 71 65 85 84 41 49 77 16 21 35 58 11 82 56 87 40 52 53 86 25 74 43 36 62 46 44 30 76 73 34 9 78 7 50 26 10 29 81 5 45 61 37 2 15 33 12 1 48 55 31 18 19 14 60 20 67 3 24 13 75 38 79 17 32 23 6 54 59 > 18 1 -0.57 10 -0.15 11 0.49 12 -0.3 13 -0.14 14 -0.28 15 0.14 16 0.14 2 0.14 25 0.15 29 0.15 30 0.15 31 0.15 32 0.15 5 0.14 6 0.06 7 -0.29 9 -0.14 > 4.6 > 4 1 1 acceptor 1 8 hydrophobe 3 14 15 16 hydrophobe 6 2 4 5 7 9 10 rings > 16 > 2 > 0 > 0 > 0 > 0 > 1 > 5 > 00DA022D00000004 > 31.8101 > 20.297 > 11128504 68 14620789427210633272 11370993 70 18333170582881088867 12119455 92 18411975849803064549 12251169 10 18341894125821517524 12346177 29 17095527356894887755 124424 183 18113623395180821057 12500047 106 17894918437899104075 12507557 5 18413107273207018433 12616999 72 11455895763097402724 12633257 1 17312823775082568573 12670546 56 17531238483017354537 128620 24 16415484848106389085 13583140 156 18338802332888091570 13675066 3 18335423477858114966 13922767 16 18335140890685464660 14004511 7 17095244726524150633 14251732 17 18260542282294502965 14251764 18 16732988638746787953 14251764 30 11819275524976114985 14251764 38 18410857629325088501 14350574 20 9151170978620495024 14897335 6 17847061103663167174 15375358 24 18333734610812778674 17834072 14 18335424560263928049 1813 80 13551473618564833082 18186145 218 17845390898039494911 18511873 20 16588031220653782725 19107657 47 18342463625141200856 19489759 90 18187079559888623057 19784866 140 11097843074203296960 200 152 17918274238442821009 20279233 1 18261402151694799426 20281475 54 14924231572534006698 204376 136 17846784030748476918 20645477 70 18272376321633679142 20871999 31 12175626157364582409 21079973 296 12822999937686769101 212916 134 17894622643654214649 21618674 57 17458341931474201448 22094290 60 12103850038313901579 22169311 14 17748828552857148712 22950370 63 11963397323095822417 23402539 116 18186795881788978981 23557571 272 18334306353297471349 23559900 14 18262241019275081274 265663 24 18335700559310187091 328317 168 16630242580108729432 351380 180 18408601452923209285 3545911 37 17846782935948398414 42 15 16515402962748215064 465052 167 12757447028922304097 69090 78 18411136948222123343 74978 22 14635732941256807995 > 323.4 10.42 1.53 1.21 2.69 0.08 0.19 -3.12 1.24 0.02 -0.33 0.26 0.18 0.79 > 644.787 > 190.8 > 2 5 10 $$$$