3287305 -OEChem-04252405103D 49 52 0 0 0 0 0 0 0999 V2000 1.1660 1.8704 -1.5123 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 -1.4195 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7295 -1.9111 -1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 -2.4234 1.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7953 1.7349 1.0365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 2.6184 -2.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -2.4572 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 -2.5390 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3671 0.5278 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 -0.5664 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9230 0.8023 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5556 1.9998 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1577 1.9043 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 1.7034 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -2.6975 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3124 -2.1433 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 1.5449 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 1.3872 1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 -0.8063 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7420 -2.3083 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0131 -2.6227 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -2.0685 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5980 1.1473 1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1011 0.0505 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9010 2.1734 -0.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 1.9858 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 2.2508 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4843 2.1584 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 -2.2284 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 2.1356 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1554 -1.8040 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8200 -3.4512 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 -2.5904 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 0.3514 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -2.9433 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 -1.9603 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 2.2454 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 -1.6585 -0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 -2.8118 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -1.8211 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2762 1.8144 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1708 -0.1362 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 2.2449 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 1.9140 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 2.3836 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 2.2199 2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4239 -1.4996 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -1.0451 -0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -2.7739 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 29 1 0 0 0 0 3 31 1 0 0 0 0 4 29 2 0 0 0 0 5 13 1 0 0 0 0 5 14 2 0 0 0 0 6 30 3 0 0 0 0 7 8 1 0 0 0 0 7 15 2 0 0 0 0 7 16 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 18 2 0 0 0 0 10 19 2 0 0 0 0 11 17 2 3 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 25 2 0 0 0 0 13 26 2 0 0 0 0 14 17 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 16 22 2 0 0 0 0 16 36 1 0 0 0 0 17 30 1 0 0 0 0 18 23 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 M END > 3287305 > 1 > 1 50 148 54 177 118 115 155 166 179 34 55 159 122 8 157 153 37 193 52 150 79 141 162 128 192 43 64 161 133 30 183 174 40 154 67 138 103 185 105 182 35 156 175 33 116 47 132 28 101 96 99 26 16 190 104 68 149 171 71 188 151 102 2 70 125 63 110 62 12 172 42 107 158 81 169 184 86 7 152 4 130 127 69 109 180 143 45 10 176 189 74 147 97 11 76 168 78 167 112 29 84 15 98 27 93 114 51 49 131 142 19 126 31 140 44 136 39 163 94 72 90 48 77 88 6 191 111 170 92 164 137 83 53 113 145 38 17 139 3 13 95 181 187 129 100 56 5 117 108 24 73 21 91 58 85 20 23 178 59 18 121 120 135 61 9 46 165 106 89 32 14 186 66 82 80 75 119 160 22 173 25 36 60 65 123 87 146 41 144 124 134 57 > 44 1 -0.08 10 0.08 11 -0.18 12 0.04 13 0.23 14 0.33 15 -0.15 16 -0.15 17 0.11 18 -0.15 19 -0.15 2 -0.36 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.63 3 -0.43 30 0.49 31 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.56 7 -0.14 8 0.42 9 0.03 > 7 > 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 5 12 13 14 rings 6 12 13 25 26 27 28 rings 6 7 15 16 20 21 22 rings 6 9 10 18 19 23 24 rings > 31 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 0032290900000001 > 93.6792 > 40.671 > 10032420 55 17606128281479854634 1100329 8 18340211799542303306 11513181 2 17917432085271503422 11578080 2 16987701563305825906 12156800 1 16883333771438381218 12422481 6 18265310916148566280 12788726 201 17274556346894190217 13140716 1 18410016533331734027 13402501 40 18411425007573518430 13617811 41 18041286551392226989 14787075 74 18189629245417286654 14840074 17 17822571740970138165 14955137 171 17915465995456372070 15420108 30 18272647987406154807 17093844 170 18337110193758111692 17492 54 18044119911421009342 1813 80 17458346351301666685 20642791 35 18412547582790876850 20691752 17 18040996267268442087 20721686 56 18408888468186393858 20764821 26 18188751865192043324 20905425 154 18340771550024521254 21033648 29 17313376808705694039 22182313 1 18115291294480980173 23559900 14 18199194069335643284 3052486 1 18045231689111256060 338550 245 18335704974573666244 3411729 13 18341615931614473065 350125 39 18337958887273851773 3633792 109 18341323393931181461 3680242 22 18337393721270527258 4093350 32 17060347301369169582 4340502 62 18201166537318743369 508706 21 18260539013655352108 5104073 3 18341909480783295187 513532 50 17346601898165046336 5265222 85 17764595709141676048 57527585 103 17388542885029190123 5895379 119 16986895453229841115 59755656 215 18341334469839279316 > 614.24 11.06 4.28 1.62 5.83 1.64 -0.19 -2.71 2.02 -3.4 -0.16 -0.49 -0.69 0.68 > 1339.309 > 335.3 > 2 5 10 $$$$