60158469 -OEChem-04182405533D 67 73 0 1 0 0 0 0 0999 V2000 -0.0712 2.0368 -1.9416 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 -1.6678 2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -0.5991 -2.9925 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 1.3113 -3.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4891 3.3747 -1.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 -1.1678 -0.8342 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.0716 -0.7775 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6444 -0.8394 0.8989 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 -1.4482 -0.1555 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 -0.6864 0.7419 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3920 -0.4039 -0.7193 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6330 -1.9739 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 -2.0784 0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3578 0.5590 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 1.5593 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1968 -1.6733 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5230 -1.0871 -1.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8424 -1.7554 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4113 0.8027 2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -1.8567 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 0.0304 1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1461 2.8094 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -1.6195 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 -1.1327 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7355 -0.4255 1.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8326 2.0590 3.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 2.1192 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1943 3.0566 2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 -2.9574 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 0.2314 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7249 -2.5240 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 -3.8408 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 3.1418 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6528 1.1597 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3605 -3.6293 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1279 1.3711 0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 3.2049 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 1.2226 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 2.2452 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 -0.7339 -1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 -2.8853 1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -1.9530 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -3.0999 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -1.3676 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -2.8395 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 0.0418 3.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 0.9174 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 3.5778 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1663 -1.9188 -0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.1610 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 0.0461 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 2.2667 4.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5295 4.0241 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -3.1215 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 0.2670 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 0.3941 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7650 -2.3703 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7724 -4.6996 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3286 3.9087 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4126 0.3554 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1251 -4.3284 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 1.3057 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1536 1.3656 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5216 2.3330 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 4.0026 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6834 0.4842 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 2.2972 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 22 2 0 0 0 0 17 18 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 25 2 0 0 0 0 21 47 1 0 0 0 0 22 28 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 31 2 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 33 2 0 0 0 0 27 34 1 0 0 0 0 28 53 1 0 0 0 0 29 32 1 0 0 0 0 29 54 1 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 35 1 0 0 0 0 31 57 1 0 0 0 0 32 35 2 0 0 0 0 32 58 1 0 0 0 0 33 37 1 0 0 0 0 33 59 1 0 0 0 0 34 38 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > 60158469 > 1 > 1 10 18 19 26 23 20 15 6 12 11 9 14 25 3 2 21 4 16 13 24 17 22 7 8 5 > 50 1 1.45 10 0.4 11 0.66 13 0.36 14 -0.14 15 0.2 16 0.57 17 0.57 18 0.36 19 -0.15 2 -0.57 20 -0.15 21 -0.3 22 -0.15 24 0.3 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 -0.15 3 -0.57 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.65 46 0.15 47 0.15 48 0.15 5 -0.65 51 0.15 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.69 8 0.05 9 -0.66 > 5.8 > 13 1 2 acceptor 1 3 acceptor 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 8 cation 5 6 10 11 12 13 rings 5 7 10 11 14 15 rings 5 8 20 21 23 25 rings 6 14 15 19 22 26 28 rings 6 20 23 29 31 32 35 rings 6 27 33 34 37 38 39 rings 6 6 9 13 16 17 18 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 0395F20500000001 > 125.3436 > 66.754 > 10290309 65 18271534104623173134 10675989 125 17042037967039675017 11578080 2 18411417323560898257 12156800 1 16808375545546177372 12608794 3 17971222375792178161 13149001 5 18200016362135034793 14790565 3 17833268614998639777 14955137 171 17131280185116635730 15484559 13 13922122054636375407 15664445 248 17690565604080024591 19319366 153 17478037264683554557 20511986 3 17604424094328033606 20600515 1 18059309655525474088 20691752 17 18041558173370867571 20764821 26 18261662727402774105 23419403 2 18200014253153319496 23559900 14 18337099177177456037 244849 19 17845352496563250833 27425 322 17269495139947045137 3493558 16 18410863144300479948 350125 39 18341051904294394595 35225 105 16620981118716452881 469060 322 17606714402765799800 56638632 10 17200215247741879432 57527306 92 15810966723456939269 > 763.05 9.09 4.55 2.62 5.92 0.12 0.03 -4.76 -0.62 -3.94 -0.23 0.97 1.53 1.17 > 1698.143 > 408 > 2 5 10 $$$$