57519635 -OEChem-04252401393D 62 66 0 1 0 0 0 0 0999 V2000 -2.5081 -2.3872 -1.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 1.5605 -1.9378 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -1.7652 0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -1.0396 -1.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2197 -0.5449 -0.4648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5067 -0.9782 -2.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -0.5340 1.4011 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5411 -0.7612 2.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 -2.0125 3.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 -3.2302 2.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 -2.9884 1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -0.0491 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 -1.7649 -0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 0.7067 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4866 0.0271 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 2.0875 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3180 0.6195 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -0.0714 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6612 -0.3338 -2.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 1.5618 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -0.2874 -0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8323 0.7284 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1108 2.7889 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6444 2.1092 -2.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 1.1382 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 0.2981 -0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 2.8195 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -1.6759 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 1.9724 2.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9644 -0.5050 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 3.6537 1.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5796 -2.4789 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 3.2300 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8336 -1.8935 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5393 0.2657 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4526 -0.8767 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 0.1145 3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 -1.8664 3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5847 -2.1844 4.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 -3.4566 2.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -4.1048 3.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3062 -3.8418 0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6251 -2.9134 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7169 0.6266 2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -0.8637 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 -1.0430 -0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3470 2.6284 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 -0.1043 -3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 0.2001 -2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9638 3.8639 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9147 2.6553 -3.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1281 1.0390 -2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 0.1542 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 1.3772 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 3.1642 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -2.1724 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7279 1.6393 3.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9408 -0.0493 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 4.6314 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -3.5601 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 3.8783 3.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.5188 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 52 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 23 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 28 1 0 0 0 0 22 24 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 29 1 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 33 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 57519635 > 1.4 > 1 42 50 26 33 40 17 21 47 45 3 35 44 69 75 8 66 68 79 38 51 9 12 84 23 73 59 64 76 5 61 65 27 71 60 32 11 72 4 25 54 62 49 16 30 83 53 70 63 10 19 41 74 31 18 52 20 43 55 48 29 46 67 13 36 82 24 77 6 81 22 56 7 57 58 37 80 28 14 78 34 39 2 15 85 > 48 1 -0.57 11 0.3 12 0.14 13 0.64 14 -0.14 15 -0.15 16 -0.15 17 0.75 18 0.11 19 0.14 2 -0.68 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 0.83 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.71 60 0.15 61 0.15 62 0.15 7 0.3 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 5 4 5 6 18 19 rings 6 14 15 16 22 23 24 rings 6 20 25 27 29 31 33 rings 6 21 26 28 30 32 34 rings 6 3 7 8 9 10 11 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036DAE1300000001 > 110.4891 > 50.808 > 12128747 34 18408039615376737502 12156800 1 17336157400399141376 12166972 35 17060043861428598973 12549972 3 18336822108235739746 12788726 201 18053099528501322522 13560911 43 17774993618099402097 13583140 156 18270970166457469082 13636023 20 17056939790111829349 14068700 675 15769478868680965088 14114207 22 14761199261211986010 14466204 15 18060134306637263102 14468879 13 18054491767788346753 14856354 85 13623830296765653997 15064986 96 15792852201281685241 17349148 13 16415760829603598526 17974551 9 18335427888805508366 17980427 23 16630810993186704808 19311894 1 15068919593309367240 20554085 129 17823680994332561349 21033648 29 18186512190467140965 2132832 1 16415473869879863232 244849 19 18337667645652052970 35225 105 17531235184878311489 4015057 19 18272085010997198769 42626532 9 17822867492787321808 469060 322 17191494020246400131 6009941 240 18187087226653094714 6086070 43 17917988425543964748 > 668.04 10.88 3.92 3.19 5.15 0.68 1.58 -0.27 -3.99 -0.83 2.32 -1.64 -0.25 3.66 > 1457.357 > 358.7 > 2 5 10 $$$$