54756990 -OEChem-04262400043D 85 92 0 1 0 0 0 0 0999 V2000 1.8307 2.7668 0.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 2.3388 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2146 -0.1998 -1.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 4.7696 0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9337 -2.3621 0.1645 N 0 0 2 0 0 0 0 0 0 0 0 0 1.4276 -0.5015 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0957 0.3617 0.6470 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1978 1.3459 0.4758 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1794 1.4702 1.1860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1752 -1.1757 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 -1.4679 -0.9542 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7568 -0.0839 0.7827 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8393 0.3786 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 1.5084 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 -0.4886 1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 1.1777 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7885 -0.6740 -1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -1.6533 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.2920 0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9973 0.7197 -1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 2.5115 0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7261 -3.5124 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 0.8532 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5310 -4.6735 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 -1.6973 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8847 1.6491 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8280 3.4500 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -5.5446 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 -6.0671 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 0.6335 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8568 3.5986 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8152 3.0021 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 2.0395 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 -0.0753 2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3327 -0.0582 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2953 0.5134 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0170 -1.2560 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9421 -0.1128 -2.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6638 -1.8822 -0.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6264 -1.3105 -2.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0259 1.3853 2.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3057 -1.7683 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -1.8919 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 -2.0876 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7444 -0.2072 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 -0.2520 -2.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 0.8098 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4897 2.4399 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 1.5986 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 -0.8988 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 0.1348 2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 -0.5656 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 -1.2465 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5603 -1.2820 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -2.3282 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -3.8190 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7945 -3.2701 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6918 1.1597 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 1.6928 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9105 -4.5043 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6492 -1.9563 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -1.8459 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 -2.4769 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5946 1.3518 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8566 -5.9363 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -5.3278 -0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8942 -6.2021 -0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1238 -6.8127 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -0.6846 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4056 4.3326 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.6373 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 3.9578 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5055 3.7114 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1122 2.6753 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 1.9639 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 2.5749 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8866 -0.0962 2.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4680 -1.1056 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3046 0.4581 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 5.2624 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 1.4407 -1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -1.7414 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 0.3310 -3.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 -2.8147 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1296 -1.7984 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 80 1 0 0 0 0 5 11 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 17 1 0 0 0 0 11 44 1 0 0 0 0 12 19 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 18 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 20 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 24 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 30 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 32 2 0 0 0 0 26 64 1 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 40 85 1 0 0 0 0 M END > 54756990 > 1 > 1 6 8 10 9 3 4 7 5 2 > 44 1 -0.36 11 0.27 16 -0.14 17 0.14 18 0.27 19 0.28 2 -0.56 20 -0.14 21 0.08 22 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 30 0.14 31 0.28 32 -0.15 35 -0.14 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 5 -0.81 60 0.1 64 0.15 65 0.1 66 0.1 67 0.1 68 0.1 69 0.4 7 0.14 73 0.15 8 0.28 80 0.45 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 9 0.28 > 9.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 3 30 33 34 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 32 rings 6 35 36 37 38 39 40 rings 6 5 6 7 11 15 18 rings 6 6 7 11 16 17 20 rings 8 6 7 8 9 10 12 13 14 rings > 40 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 0343867E00000001 > 210.1149 > 67.841 > 10622 236 18200867362887437255 10675989 125 18335135392916368387 11135926 11 18335149712548108754 11136131 41 18409439289758358778 11505856 67 16743415561517647052 11578080 2 17676767574401427148 12107183 9 17982741770807739065 12422481 6 16772097039303184615 12633046 712 18189353289916663307 131258 43 18127418848450216046 14068700 675 17983852289920184490 14790565 3 18123201365757278616 15250474 111 18273491278391353191 15324884 4 17683274669446233776 15968369 26 18334564767978527338 17349148 13 17846782940507038161 18365409 1 17616820267735224398 18681886 176 16056604304287500488 19303781 99 18045222635284266955 19304671 126 17606929873624311221 19315092 285 17845925265176024627 19319366 153 18341327907192418518 20775530 9 17829895330346373522 23522609 53 17128772207942713233 23559900 14 18409170978587651114 23569914 152 17469572159263600775 255183 451 18126851495696386926 3103668 31 17471863970655465670 32027 91 18188771618026965899 3504750 166 17330263979452094218 4015057 19 18335425617221834123 4058900 60 18265903638673040038 44317340 157 18408324368104526309 57527295 17 18272939323485189849 6058803 2 18129114337417238129 6700243 42 17051356389063855150 70251023 43 18264482901713842099 > 794.72 14.21 5.92 1.8 23.5 6.9 -0.23 3.17 -4.48 -12.27 0.81 1.94 -0.12 -2.33 > 1776.026 > 418.4 > 2 5 10 $$$$