60549129 -OEChem-04252401193D 54 58 0 1 0 0 0 0 0999 V2000 2.0132 -4.0056 0.8659 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 2.6592 1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7458 3.9046 -0.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -2.0429 -1.9987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7362 -1.3306 0.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3431 -2.3227 -0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 0.3676 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6766 -0.2055 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 1.2447 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2686 -0.0174 -0.1413 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2107 1.0235 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 1.3688 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 1.6539 -1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3530 -2.2345 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4307 2.3486 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0312 2.6241 -1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 2.9603 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8307 -3.5168 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -3.4748 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 3.8860 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 3.9177 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3783 -4.4965 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -2.4887 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6402 -1.4989 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 -1.5914 0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -0.4506 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6473 0.4129 -0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8181 -0.6355 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4731 0.5054 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7204 1.4352 -0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8831 0.4844 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 -0.4495 1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9204 -0.8630 -0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5350 1.5601 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7893 1.9755 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7882 -0.1279 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5978 -1.5613 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5485 0.8840 1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 1.3975 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 3.1036 -2.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -4.3320 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3893 -3.7427 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7609 3.9478 2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 4.7205 1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 3.0619 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 4.8333 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -5.4760 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9996 -2.3652 1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5638 -0.3579 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7271 -0.7154 1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 1.3166 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3995 1.1387 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2954 2.4157 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3006 1.5555 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 20 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 37 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 18 1 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 43 1 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 47 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 2 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 60549129 > 1 > 1 150 201 107 252 99 236 245 232 175 25 239 28 49 146 169 117 2 166 32 246 106 122 60 43 177 65 41 29 59 212 198 92 61 13 149 16 114 211 132 253 97 127 262 72 33 231 151 182 47 75 187 266 215 137 148 73 267 223 26 57 251 176 7 248 87 105 256 153 45 130 163 249 184 37 247 142 83 203 171 218 159 228 152 185 93 143 35 250 213 116 40 202 103 108 62 180 58 19 261 238 208 225 161 3 156 84 128 109 255 217 192 160 227 134 226 36 144 259 119 50 139 221 12 220 125 173 263 216 260 243 126 157 24 258 194 190 74 95 78 67 8 233 100 15 140 214 240 104 89 179 205 17 189 52 191 167 115 172 170 76 158 131 242 154 181 34 174 81 110 135 46 206 188 90 183 129 123 178 91 124 6 21 257 165 27 145 118 85 64 197 56 200 98 94 23 68 69 86 38 54 30 48 241 193 31 42 196 120 229 66 207 82 237 5 14 11 101 224 71 168 199 162 79 244 265 234 164 222 147 80 204 96 141 209 254 112 70 111 39 121 113 4 195 10 63 102 264 55 133 53 18 219 210 22 88 20 230 51 138 235 186 155 136 9 44 77 > 44 1 -0.08 10 0.54 11 -0.14 12 -0.15 13 -0.15 14 0.57 15 0.08 16 -0.15 17 0.08 18 0.24 19 0.05 2 -0.36 20 0.28 21 0.28 22 -0.11 23 0.33 24 0.05 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.36 30 0.14 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 6 -0.57 7 -0.19 8 -0.2 9 -0.2 > 8.4 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 19 22 23 rings 6 11 12 13 15 16 17 rings 6 2 3 15 17 20 21 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039BE80900000001 > 77.4702 > 45.715 > 10006869 2 18125438601620920119 10290309 65 18337106761873507750 10864689 126 18412550886269690932 1100329 8 18340493381750433665 11513181 2 17555181611891329990 12553582 1 18412536596243181420 12978246 48 18120083992778638114 13122387 1 17329986898452844874 13140716 1 18267306611214991217 1361 2 18408890641581874369 14117953 113 18338799992199279196 14394314 77 18411139121349312536 14765038 42 18270980014933484760 14790565 3 18339933627522199833 14840074 17 18188224146728834740 15297060 5 18270976734089978490 15927050 60 17908150119894706500 16067690 210 16343162301609504016 17492 89 17902228918797879178 19319366 153 18408040688934471138 19930381 70 18192715544575572313 20642791 178 18116169924720379573 20715895 44 17467901979241316461 20764821 26 18266167517063263296 21585483 110 18409443649314090453 22113638 7 18410012147621212687 23558518 356 17908705377735462263 3178227 256 18338816580217525363 350125 39 18049446946115107510 392239 28 18270942610590681816 463206 1 18191874633198311476 469060 322 18191321393748955536 > 593.67 9.33 6.35 1.36 0.46 1.16 -0.15 -0.66 0.98 -1.97 1.04 0.38 -0.68 -0.71 > 1281.786 > 329.8 > 2 5 10 $$$$