2965335 -OEChem-04252406193D 59 61 0 1 0 0 0 0 0999 V2000 4.0981 -1.0616 1.4177 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -0.8682 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2638 -2.4831 -0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 0.1177 0.2679 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7749 0.4302 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8257 -0.6499 -0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6190 -0.3047 1.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 -1.0494 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 1.3426 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 -1.3379 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 -0.2260 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 -1.3937 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1466 0.0423 -2.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2460 -1.2892 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 1.8400 -1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 1.9369 1.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5604 -2.8241 -0.0464 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7014 2.9457 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9179 3.0426 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2306 3.5471 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -4.0242 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -1.6541 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 4.7294 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -0.9928 -1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 0.0553 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 0.1291 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 1.3850 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 0.5743 -1.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -1.5961 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -0.6317 2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 0.5782 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5771 -0.8129 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 -1.9434 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 -1.5056 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -2.3068 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5116 0.6940 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2824 -0.5111 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 -1.7234 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6946 -0.7941 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1573 0.1887 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5888 0.9539 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3542 -1.4383 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2273 -0.9919 -0.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -2.2525 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5439 1.3972 -2.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1173 1.5843 2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 -3.2995 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -3.1640 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9352 3.3316 -2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3258 3.5020 2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2582 -3.8073 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 -4.8898 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0953 -4.3205 -0.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 4.6906 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 4.7639 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5427 5.6524 -0.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 -1.2251 -2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 0.7220 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 0.8261 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 26 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 11 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 20 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 M END > 2965335 > 1 > 1 82 12 81 101 91 104 117 63 84 33 98 74 86 109 113 93 114 60 94 30 34 76 15 88 27 116 21 42 90 85 96 19 92 70 53 14 26 99 55 75 35 80 47 72 71 87 111 43 58 95 40 79 97 29 110 69 89 23 115 78 65 83 10 100 62 107 8 106 50 54 46 61 5 38 112 52 16 103 73 4 32 22 64 105 45 57 48 56 36 25 49 20 102 66 59 67 41 39 11 44 77 3 68 7 51 37 31 24 13 6 28 17 108 18 2 9 > 27 1 -0.08 10 0.28 12 0.27 15 -0.15 16 -0.15 17 0.45 18 -0.15 19 -0.15 2 -0.56 20 -0.14 22 -0.14 23 0.14 24 -0.15 25 -0.15 26 -0.11 3 -0.9 4 0.14 45 0.15 46 0.15 47 0.36 49 0.15 50 0.15 57 0.15 58 0.15 59 0.15 6 0.28 9 -0.14 > 8.2 > 7 1 2 acceptor 1 3 cation 1 3 donor 3 11 13 14 hydrophobe 5 1 22 24 25 26 rings 6 2 4 5 6 7 10 rings 6 9 15 16 18 19 20 rings > 26 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 002D3F5700000001 > 64.9423 > 35.52 > 10366900 7 18264784177165390730 10670039 82 18265072254033713558 1100329 8 18268713994788842414 11045515 52 18265615386074308485 11115154 58 17916566659006256341 11578080 2 12462477754609680123 11763715 3 18051156716655296702 12596602 18 16487248902435725810 12788726 201 18042684997006531688 13004483 165 18196927765137551767 13544653 18 18340773641473082027 1361 2 18340763836141918514 13911987 19 18336277807347166798 14117953 113 18339076099432967876 14170010 4 18412541037961883017 14251757 17 17313380072210581807 14347332 77 18052261700673151486 14840074 17 18060137643631783815 15664445 248 18409448077319695704 15775530 1 17535205650220245035 15927050 60 17764310939655179804 167882 2 18193274315320469461 17492 54 18188787157671823036 17492 89 18052252891442194838 17980427 23 17988371373463338769 1813 80 18059583442795776151 18393751 57 18057298748339559994 18785283 64 18191028000432994845 20715895 44 17313939693506222583 20775438 99 17400882377087401565 21285901 2 18041272188657000892 21585483 110 18263083391358818396 21703447 108 18121486969721630218 23419403 2 17969198149189582581 23557571 272 18191016799469413050 23558518 356 17687181985483301122 23559900 14 18261950860180232345 24771750 20 17899429854504233797 3298306 158 17973453392728979420 46194498 28 18262226824887982383 469060 322 18339932506952084224 5265222 85 17036429908552215164 5283173 99 17751353993711430871 532947 4 18266743669698997988 6443956 14 18411980286504774664 6913067 236 18198887163662284010 70251023 43 18052539867791996210 81228 2 17758981232605738851 > 528.07 10.79 4.65 1.57 8.6 3.92 -0.26 -6.8 2.08 -5.62 0.74 0.78 -0.04 0.73 > 1089.099 > 306.5 > 2 5 10 $$$$