44450681 -OEChem-04262412063D 85 86 0 1 0 0 0 0 0999 V2000 -1.4991 -4.0611 0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -3.7384 2.8415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 -1.1055 -2.8003 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 1.3527 -2.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 1.4993 2.9411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 3.5015 -1.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6638 1.5337 3.2693 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 -0.7674 -2.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5832 1.1397 -0.8903 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 2.7221 1.2718 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -1.9764 -4.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 -2.8140 0.9102 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7434 -1.8766 1.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1113 -1.5473 1.0788 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5332 -3.1152 1.5722 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4695 -1.8975 1.7563 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6897 -0.2130 1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -2.6575 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 -1.1917 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 1.0162 0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7089 -2.2408 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 -1.3022 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8609 -0.3480 -1.6068 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5293 1.5801 -0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 1.6648 1.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 -4.7738 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 0.4112 -1.7873 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8695 -2.3388 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0143 2.5216 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 2.7979 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 3.0878 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 1.1476 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 1.2998 -2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3916 1.7448 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0648 2.1348 2.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2802 -1.2379 -3.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2101 1.5486 -3.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 2.2684 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0143 1.8931 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6481 0.3205 -2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3417 2.6413 3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 -0.6249 -3.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -2.3336 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.9471 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -2.3125 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9775 -1.4577 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -3.8563 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 -1.1600 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 -0.1854 2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 -0.1812 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 -2.8205 2.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -3.6063 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1102 -2.3939 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -0.4344 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -3.1622 2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 -2.3916 3.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 -1.4278 2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0033 -3.0545 3.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0844 0.4228 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6363 -5.5833 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 -5.2367 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -4.1396 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 -0.3485 -2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 -3.2624 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -1.9542 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2233 -2.6265 -1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1366 0.3927 -0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 3.7544 -0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9477 1.1741 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8215 3.3092 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0335 2.2948 -2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 1.1556 -2.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 2.1672 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 2.2500 -4.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5506 0.6094 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9991 1.9838 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 1.6412 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6761 0.3974 -2.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 1.8595 4.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 3.5747 3.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4020 2.7995 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 -2.1765 -4.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -2.3450 -4.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1136 -1.3012 -4.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3406 -0.7425 -4.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 44450681 > 1 > 3 8 5 6 1 10 2 4 7 9 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 02A6437900000003 > 127.5879 > 71.074 > 10816530 23 17385720330820593308 11285246 1 16978477498114290758 12156800 1 17752466909916300143 12355185 1 18272644611023770479 13111901 137 18041270063613819159 13165053 103 16765407576980227734 13383661 66 16695817664127266231 13617811 41 18040434383148003149 14114206 34 17913512163352479744 15274700 242 15890596418448661286 20764821 26 18335409124404667945 20775438 99 17770463664700806023 25265897 201 15937823887282310849 35225 105 18335433386458605566 4112364 45 15357967924856405909 46939830 39 17391351806662533418 > 802.44 10.11 5.15 4.67 3.64 3.42 -3.36 -4.44 -8.24 1.26 2.42 -1.4 -0.16 1.39 > 1640.376 > 457.5 > 2 5 10 $$$$