59892936 -OEChem-03282416123D 33 33 0 1 0 0 0 0 0999 V2000 -2.1502 1.2667 -0.2247 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 -2.4493 -0.7623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1101 -2.2549 0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 1.3137 1.5882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7971 1.6625 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 1.0551 -1.7264 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -0.6026 1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 -0.1700 0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 0.2475 -0.1529 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 -0.5246 1.1088 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -1.3350 0.0004 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1226 -0.0791 -0.3824 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4027 -1.1556 -0.3157 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9380 0.1677 0.2427 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7799 1.1904 0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3769 0.4337 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 0.4217 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7513 0.8124 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -1.5883 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 -0.0085 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5555 -1.1976 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 0.1633 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 2.0593 -0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4453 0.5244 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0500 -0.3590 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 -0.6067 0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -2.2338 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -2.2059 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 2.2633 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 1.8135 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2407 1.5097 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 1.3516 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 0.0028 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 27 1 0 0 0 0 3 13 1 0 0 0 0 3 28 1 0 0 0 0 4 15 1 0 0 0 0 4 29 1 0 0 0 0 5 16 1 0 0 0 0 5 30 1 0 0 0 0 6 17 2 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 M END > 59892936 > 0.8 > 2 125 19 122 99 121 123 119 89 51 102 63 61 120 11 97 92 38 133 58 10 70 128 72 79 53 62 41 117 114 127 35 56 129 74 91 44 66 111 5 134 100 8 105 95 85 80 130 103 15 50 108 21 96 90 109 98 49 17 106 78 59 4 31 73 87 45 26 110 48 12 24 1 69 32 55 46 29 37 22 132 101 113 76 7 6 20 13 27 131 30 107 65 34 82 126 116 112 3 52 54 88 67 118 43 57 75 86 47 16 25 39 94 64 84 36 93 124 18 104 33 40 23 9 42 83 28 115 77 68 60 81 14 71 > 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 > 6.2 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings > 18 > 2 > 3 > 0 > 0 > 0 > 1 > 2 > 0391E4C800000002 > 38.8455 > 60.953 > 10062212 137 18334571378016948147 10366900 7 16630539431553559116 11132069 177 18343306950702129767 12236239 1 18186804690640211292 12403814 3 17966969413914648901 12592029 89 18041283153793046355 12670545 47 16845291696046707208 13380535 76 18411141303730509191 13533116 47 17774160072654013230 13760787 19 18259988192911243762 15375358 24 17418092113547706477 15669948 3 18268711778490876318 16945 1 18342189847215428349 17846911 113 18131349695947712521 1813 80 16951129444444746366 18186145 218 15140955201082723581 187816 3 17917716785963311441 19026448 5 17895195544841106174 19422 9 17895758520601468751 19784866 9 18334575703133158291 20279233 1 17203333316235020156 20645476 183 18188217609878456351 20645477 70 15719670979574730064 23402539 116 18060413612365494708 23557571 272 17845948423264930127 23559900 14 18131361795551015868 2748010 2 18055064617867920017 474 4 17243585484205393628 5104073 3 18260829340823618624 573450 72 18335414690413205658 58051976 100 18187931715316789372 77492 1 18113902692962300222 81228 2 17416713282938006569 > 314.4 9.21 1.82 1.12 5.22 0.82 -0.14 -1.71 -1.16 -1.65 0.07 1.13 -0.16 -0.95 > 625.096 > 181.9 > 2 5 10 $$$$