54664227 -OEChem-03282413343D 72 76 0 1 0 0 0 0 0999 V2000 0.2385 4.2433 0.5581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -0.5146 -1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 2.6442 0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 -3.4294 0.1284 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0826 -0.4358 1.1716 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.9187 1.3266 0.9091 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 0.6350 -0.5014 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 2.1246 -1.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 1.7272 1.7915 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0464 0.2126 1.8554 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2696 1.8575 0.6773 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0955 0.5913 0.8891 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1104 2.3874 1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 0.0869 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 3.1349 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -1.5608 1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 0.1823 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -1.0173 0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 1.5375 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -2.4984 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 0.2883 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -0.8990 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8961 1.3498 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 0.2854 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 2.5420 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 1.4996 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -3.3885 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8039 -2.4704 1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 0.3915 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5187 -4.2506 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 -3.3327 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2146 3.2655 -1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 -4.2228 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2024 -0.0151 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -4.3699 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4957 0.0918 -2.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3487 2.0912 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -0.0895 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.8409 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 0.6841 1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0665 3.2455 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6110 2.7000 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 3.1611 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 3.2456 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 -2.1497 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -1.2284 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 -2.0040 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -1.8276 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2951 1.7049 1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 0.6281 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6162 -0.4996 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2564 -0.1347 -2.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7864 5.0444 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 3.3215 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2800 2.9739 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 1.1679 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9270 2.2209 -2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3187 -1.7833 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8572 0.8693 -0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 -4.9675 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -3.3098 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 2.9457 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 4.0482 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 3.7055 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4977 -4.8931 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3744 -0.4637 -2.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -4.2666 -0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 -5.4007 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 -4.1462 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8295 -0.9026 -3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3630 0.7065 -3.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2866 0.5417 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 27 1 0 0 0 0 4 35 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 22 2 0 0 0 0 21 29 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 59 1 0 0 0 0 30 33 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 M END > 54664227 > 1 > 1 14 27 33 22 11 37 12 38 42 3 13 43 24 26 36 7 19 40 29 20 5 32 34 35 8 4 21 31 10 28 18 15 16 2 17 9 39 41 25 6 23 30 > 43 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 -0.14 21 0.01 22 -0.15 23 0.3 24 0.3 25 0.27 26 0.27 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 -0.15 34 -0.29 35 0.28 36 0.14 4 -0.36 47 0.15 48 0.15 5 -0.81 53 0.4 58 0.15 59 0.15 6 -0.47 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 -0.81 > 9 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 cation 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 6 20 27 28 30 31 33 rings 6 6 14 18 19 21 22 rings 6 7 8 23 24 25 26 rings > 36 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03421C2300000001 > 109.6869 > 66.442 > 10190206 1 18199199544859107492 10930396 42 18197755878642244440 10940486 97 17334787379109579946 11069576 57 18270392781229931239 11135926 11 18410018740533051793 11285246 1 17554032625939484030 11578080 2 16011323044012138394 11763715 3 17273136778577417186 12788726 201 17630899188133641305 13150687 139 18410581695340739790 13540713 5 18128265480143777009 13782708 43 13110963137224909437 13911987 19 18336839700612395996 14068700 675 17909823237284562018 15082195 135 18338515218624771051 15324884 4 17831856129625900273 15475509 35 13254795763348961381 15705408 1 18049743831924314886 15840311 113 13479400661560814901 15950262 2 16009602407009143028 16114785 44 15111898570699931491 17492 54 18341333383001303385 18681886 176 18196647407021462010 19304144 158 17967807293335785861 20775438 99 18060415828922626014 21927370 108 11311513359779007278 22393880 68 18343030960108635788 23522609 53 17987534632504448313 23559900 14 18125433120794121746 24893989 43 16410937414454650127 3103668 31 17834114525776641711 3388396 114 18340496590513633876 44802255 64 17460335449846321796 46194498 28 18115576042639274535 463206 1 18058711543498454167 6669772 16 18058153106959140256 > 697.46 12.87 5.67 2.09 13.44 4.7 -0.95 -8.41 -12.39 -6.46 -0.17 1.22 -0.7 -2.34 > 1501.051 > 386.1 > 2 5 10 $$$$