12399560 -OEChem-10091907363D 64 70 0 1 0 0 0 0 0999 V2000 2.6017 -0.1222 1.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 1.1311 3.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 3.8667 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 2.6028 2.0548 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -1.9794 -0.8284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0267 0.7888 -1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 0.3670 0.9940 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2339 1.7328 1.6831 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6372 2.6606 0.4891 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5823 1.7018 -0.7236 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0790 0.4485 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 0.5370 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 1.3366 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4274 1.7647 2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0251 3.1419 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -0.0699 0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1150 -0.3456 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6993 0.8211 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -1.5237 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -1.5363 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 -0.0070 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2860 0.4957 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0752 1.8870 0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -2.1692 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 -2.7294 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1441 -1.3969 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6922 -0.5206 -2.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3307 1.2991 -1.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 2.6905 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0041 -3.4730 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 -3.8426 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -2.5101 2.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 -3.2495 -1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 -0.1782 -3.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7474 2.3965 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 1.0999 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -4.0309 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -3.7329 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 0.6472 -3.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.5124 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 2.1103 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0360 3.5201 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 2.0249 -1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5067 1.6979 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 2.7802 2.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 -0.9829 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -0.3216 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 2.1386 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -1.7298 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1311 -2.8265 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6105 -0.4505 1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8362 -1.1621 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 1.0766 -2.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 3.5473 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8832 -4.0539 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 -4.7950 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9861 -2.4248 3.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 -3.6378 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 -0.5534 -4.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5587 3.0239 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 1.7466 -1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0986 -5.0453 -1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9384 -4.5997 2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 0.9274 -4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 46 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 4 45 1 0 0 0 0 5 19 1 0 0 0 0 5 33 2 0 0 0 0 6 21 1 0 0 0 0 6 36 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 11 17 2 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 44 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 29 2 0 0 0 0 23 48 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 32 2 0 0 0 0 26 51 1 0 0 0 0 27 34 1 0 0 0 0 27 52 1 0 0 0 0 28 35 2 0 0 0 0 28 53 1 0 0 0 0 29 35 1 0 0 0 0 29 54 1 0 0 0 0 30 37 2 0 0 0 0 30 55 1 0 0 0 0 31 38 2 0 0 0 0 31 56 1 0 0 0 0 32 38 1 0 0 0 0 32 57 1 0 0 0 0 33 37 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 39 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > 12399560 > 1 > 6 82 55 11 80 32 20 100 89 23 68 87 109 3 14 33 83 96 78 15 70 46 88 101 102 7 69 44 67 1 105 8 93 9 36 62 74 16 104 64 76 12 34 108 19 4 37 71 97 107 26 57 30 72 47 99 63 40 90 59 41 10 21 95 81 103 51 73 13 60 35 86 56 91 61 50 98 52 27 92 45 79 18 94 2 65 42 106 24 84 29 85 75 5 66 31 17 53 49 54 43 25 77 48 28 39 22 38 58 > 60 1 -0.68 10 0.28 11 -0.28 12 -0.28 13 -0.29 14 0.57 15 0.57 16 0.71 17 -0.06 18 -0.14 19 0.17 2 -0.57 20 0.03 21 0.34 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 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 0.16 37 -0.15 38 -0.15 39 -0.15 4 -0.49 44 0.15 45 0.37 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 0.28 8 0.06 9 0.06 > 5.2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 4 8 9 14 15 rings 6 18 22 23 28 29 35 rings 6 20 25 26 31 32 38 rings 6 5 19 24 30 33 37 rings 6 6 21 27 34 36 39 rings 7 7 8 9 10 11 12 13 rings > 39 > 0 > 5 > 1 > 0 > 0 > 1 > 3 > 00BD33C800000006 > 156.9891 > 66.078 > 10032420 55 17682377493074203378 10190108 129 17836128711124936218 10258939 38 17243859266188288561 10290309 65 18260832635143486978 10675989 125 17900518109159909405 10721379 63 17033274950235042127 11135926 11 18411422838815286206 11227688 84 18200314454235440158 11377469 6 16700889591481593319 11578080 2 17749113274934903614 12608794 3 17899410892223335560 12633046 712 18047212764463311358 12788726 201 17489583429291125709 13911987 19 18122906701120046940 140371 6 18334576875443588957 14395042 70 14469980189423141489 14856354 85 17411938284564331162 15219462 58 18342741814769000236 15324884 4 17836065042118452257 15361156 5 17480877324931015774 15448158 6 17981900940433839747 17809404 112 17822014203012522358 19315092 285 16269918330309839351 23559900 14 18198607853469747016 27425 322 18120098273677181989 3380486 145 18265904742569897027 3380486 77 17536279610618137002 3737641 26 18198086809570956834 392239 28 17913786173965225584 463206 1 17701507737140854743 469060 322 17898875666289279736 513532 50 17049293911307655373 57527295 17 18058993074034660485 > 770.05 10.08 4.94 3.12 8.83 3.6 0.73 -2.48 5.34 0.7 -1.51 -5.11 -0.58 1.9 > 1765.223 > 400.7 > 2 5 10 $$$$