625348 -OEChem-04082401133D 51 53 0 1 0 0 0 0 0999 V2000 -4.7843 -0.8687 0.8755 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 -0.5905 -0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5970 0.6878 0.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6584 -0.4276 0.5343 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1452 0.6318 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4686 -1.8364 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 0.9691 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 1.9424 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6843 -1.5095 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -0.7798 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6541 0.0850 0.4567 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9074 -1.9619 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6575 1.1663 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 -1.3062 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 2.0099 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6963 -0.7398 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 0.8866 -1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8345 1.7095 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 0.2509 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 0.2383 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7794 -0.5571 -1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5143 0.7810 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -0.5585 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -1.7878 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 -2.7526 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 2.8437 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 1.9870 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -1.5310 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3147 -2.4999 0.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 -1.7628 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 -0.7354 -2.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -0.0279 -2.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3644 -2.8394 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -2.0996 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0370 2.1634 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5949 1.1486 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9565 -1.4276 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -2.1100 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 2.9879 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 0.0977 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6873 0.9195 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 1.8431 -1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 1.6712 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6063 1.5632 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 2.7215 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4552 1.2131 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 0.2172 2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -0.5422 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4735 1.0513 -1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9506 -0.3845 -2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -1.3878 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 M END > 625348 > 0.6 > 1 61 8 45 51 34 25 40 63 19 55 11 49 3 27 41 23 48 54 33 62 22 37 9 56 60 53 26 13 28 32 29 35 10 4 15 31 46 2 57 36 12 30 58 50 59 17 43 52 47 16 44 42 24 7 18 6 14 39 20 38 21 5 > 16 1 -0.57 11 0.14 12 0.06 13 0.14 15 -0.29 16 0.45 20 -0.29 21 -0.3 39 0.15 4 0.14 49 0.15 5 0.06 50 0.15 51 0.15 7 -0.28 8 0.14 > 2.6 > 6 1 1 acceptor 1 21 hydrophobe 3 5 17 18 hydrophobe 6 2 3 4 7 8 15 rings 6 2 3 5 6 12 16 rings 6 4 7 9 11 13 14 rings > 21 > 0 > 4 > 0 > 0 > 0 > 1 > 2 > 00098AC400000001 > 69.2047 > 30.479 > 10366900 7 17968100871313941923 10498660 4 18334295366475878724 10759866 29 17822293444770015834 10863032 1 18409727326954525899 11132069 177 18409442579233737160 11543360 7 16153428367491286224 12011746 2 18410291406964199199 121448 382 9007051336526773557 12236239 1 17458343031760944656 12251169 10 18412263965126190811 12403814 3 17022897943479229823 12553582 1 18409166601794339112 128620 24 17676204684624220904 13134695 92 15339119052676103866 13140716 1 18338230595474007960 13214271 11 18411125952873509590 13221675 6 18410849949943635896 13224815 77 18334573551365053144 13544592 145 17917720084804085190 13583140 156 18335685153146354543 13675066 3 17846778533337875176 14289901 80 17168140100798086376 14787075 74 17749118819557931609 15196674 1 18409727339839369418 15209289 33 18040435525012600923 15239154 128 17894349977602725980 15309172 13 17632855317565183415 15375358 24 18131624600093893770 15536298 74 18270961366159053112 15788980 27 16588020182566694064 15848702 151 17418381276689820734 1601671 61 18413112736463096808 16945 1 18410568461902915649 17804303 29 18412829105207289713 1813 80 17312823775140292284 18186145 218 18342736321162540928 19141452 34 17775567584665173262 200 152 17274813671169080433 20028762 73 18129101306993240839 20281475 54 18334575702932704512 20645477 70 16630530605474874542 21033648 29 17275094024922048315 21267235 1 18409174332677462891 21421861 104 17824253796561158682 23175994 123 17346606282751792593 23184049 59 18060419131313878740 23402539 116 16877932824673386176 23557571 272 18341348724556062678 23559900 14 18191583056495430746 2748010 2 18194671790388613056 296302 2 15574716884757665805 34934 24 18336814321370309136 350125 39 18334299786345405101 474 4 15358559586681473310 4990 188 18202571657359900750 5104073 3 18337384959468171970 59755656 215 18411983559807788183 633830 44 18131631162313591100 9709674 26 18201154455253693902 > 426.3 9.32 1.99 1.31 3.28 0.09 -0.51 -0.39 0.3 -1.15 0.14 0.65 -0.03 0.46 > 894.343 > 238.5 > 2 5 10 $$$$