24979561 -OEChem-05072423043D 59 62 0 1 0 0 0 0 0999 V2000 0.6006 1.2822 -1.5663 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 -1.8935 3.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2904 1.1687 1.9439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 -3.2400 -1.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5559 -3.0840 -1.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 3.8416 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 0.6735 -3.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -1.8735 0.9982 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 0.8646 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 2.3256 -1.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 2.7151 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.0550 1.1279 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6061 -1.7129 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 -1.4885 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6884 -1.7599 2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5930 0.4416 1.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 -2.1887 0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0640 2.2578 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0696 -2.8646 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0274 -1.8136 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 2.5995 -1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 -3.1653 -1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2701 -2.1144 0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3430 -2.7904 -0.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0819 2.9850 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0418 1.3713 -2.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 2.4865 -0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -3.9262 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 2.9320 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -2.6715 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6054 2.4771 0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 1.4268 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 3.0826 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 1.0199 1.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2129 1.6906 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 -1.3856 0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -2.7072 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 -1.1334 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 -2.4358 2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -0.7629 3.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 0.1769 -0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 2.8893 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 2.4349 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 -1.2681 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2224 3.6703 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 2.0500 -2.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -3.6871 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1389 -1.8001 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 -4.1477 -3.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5227 -4.8880 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -3.2950 -3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 3.6984 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -2.9889 -1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 -3.1684 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 -1.5811 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 0.9263 2.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 3.9082 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5656 0.2057 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2608 1.4116 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 28 1 0 0 0 0 5 24 1 0 0 0 0 5 30 1 0 0 0 0 6 25 2 0 0 0 0 7 26 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 41 1 0 0 0 0 10 21 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 33 1 0 0 0 0 11 35 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 25 27 1 0 0 0 0 27 29 2 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 24979561 > 1.4 > 2 83 22 185 101 82 205 215 135 14 39 216 173 1 72 196 110 102 74 158 162 40 77 137 16 29 97 47 99 131 192 3 54 212 9 20 89 51 104 96 65 217 64 34 50 176 141 84 169 25 8 42 26 114 106 187 202 182 52 86 152 157 168 153 127 208 126 112 37 24 219 180 38 142 91 78 55 46 19 181 143 116 160 206 113 100 31 122 56 118 140 58 186 87 183 190 167 211 164 193 81 90 123 62 60 98 136 139 119 154 150 63 61 80 4 210 218 178 59 76 27 144 53 117 71 7 184 43 88 120 107 198 172 48 36 197 161 195 204 124 148 156 6 67 108 165 147 94 115 105 191 93 70 13 159 163 166 44 134 200 79 92 132 209 41 174 103 155 151 33 28 189 21 199 95 69 207 75 171 109 194 66 57 213 73 170 177 175 129 130 18 23 188 133 201 121 179 35 203 128 85 214 111 10 11 220 146 12 49 5 125 32 68 15 145 17 138 30 45 149 > 44 1 -0.24 10 -0.42 11 -0.62 12 0.06 13 0.3 14 0.06 15 0.57 16 0.57 17 0.12 18 0.3 19 0.08 2 -0.57 20 -0.15 21 0.3 22 -0.15 23 -0.15 24 0.08 25 0.62 26 0.77 27 0.12 28 0.28 29 -0.18 3 -0.57 30 0.28 31 0.03 32 -0.15 33 0.16 34 -0.15 35 0.16 4 -0.36 41 0.37 44 0.15 47 0.15 48 0.15 5 -0.36 52 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.57 8 -0.48 9 -0.73 > 10.2 > 11 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 1 10 25 26 27 rings 5 8 12 13 14 15 rings 6 11 31 32 33 34 35 rings 6 17 19 20 22 23 24 rings > 35 > 0 > 1 > 1 > 0 > 0 > 1 > 4 > 017D286900000002 > 102.8841 > 55.826 > 11513181 2 18201721738618211814 12156800 1 17459208363805831628 12422481 6 18334006221009123152 13402501 40 18263928739273778482 1361 2 18270099246369584029 14020679 6 17619079330175628545 14114206 34 16320045799953766772 14279260 333 17677313010406279864 14932702 115 17755337537091877238 15420108 30 18201448007889632347 15664445 248 17185004200098186461 20578428 11 17103075307126284005 20764821 26 18340476842659474374 22223350 30 17823439110242780787 238918 7 18410287051793651160 25265897 201 17341295714863087422 3027735 51 17983556778868674070 35225 105 18267858570126108193 354706 132 17541398843180138854 4112364 45 17484832354381903513 508706 21 18040997315097706233 6287921 2 17985527975573135061 9862522 239 18338512074740014880 > 668.99 8.05 5.92 2.65 6.28 1.15 -0.11 -3.59 -2.39 1.75 2.46 -2.08 1.38 2.35 > 1431.663 > 373.8 > 2 5 10 $$$$