68467182 -OEChem-03292401113D 45 47 0 1 0 0 0 0 0999 V2000 -2.9883 2.2578 1.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 2.4440 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 -1.7380 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5913 -3.2460 -1.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 0.6782 -1.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 1.3426 -1.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5715 1.4823 0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4894 2.5512 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -0.6037 -0.6891 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8051 1.9906 -0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8068 1.4198 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 -1.5847 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8549 1.0213 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2562 1.9288 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2490 -1.1521 -1.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 2.1169 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 1.2032 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -2.1022 1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 -1.9688 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 0.4145 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0801 0.5973 2.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1104 0.2098 1.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -2.8707 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4042 -3.0039 1.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -3.3882 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 0.8561 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 3.2492 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 3.1642 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 -0.4596 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 1.1941 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 2.2475 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -1.2805 -2.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 -0.4779 -2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -2.1282 -1.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 1.1696 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 1.4983 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3456 -1.5658 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 0.1121 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1746 0.4270 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 -0.2596 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 -3.4146 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 -4.0905 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8465 2.6540 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -2.1946 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -2.7880 -2.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 43 1 0 0 0 0 2 16 2 0 0 0 0 3 18 1 0 0 0 0 3 44 1 0 0 0 0 4 23 1 0 0 0 0 4 45 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 20 2 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 68467182 > 1 > 1 130 126 209 330 231 111 489 187 167 110 395 4 430 223 8 314 134 297 316 19 7 334 186 274 172 72 169 155 427 157 35 449 284 507 277 166 176 435 93 47 255 22 43 50 63 364 6 355 123 472 3 137 150 31 17 5 97 257 389 233 207 11 432 219 477 210 514 144 129 246 133 436 285 296 337 218 463 301 106 283 48 99 319 474 92 249 59 196 190 179 118 206 104 278 122 65 154 335 125 501 13 522 383 135 51 71 87 354 44 36 247 404 216 23 268 165 26 136 96 73 102 339 21 64 112 473 37 517 9 95 163 351 479 448 88 82 74 289 439 183 170 68 14 487 467 105 326 2 20 396 421 424 79 29 406 212 251 158 153 184 53 120 453 18 28 347 16 161 331 40 117 61 116 30 24 86 62 56 323 119 91 27 273 515 221 291 10 81 525 42 15 189 12 38 78 34 39 536 523 > 36 1 -0.65 10 -0.18 12 -0.14 13 -0.15 14 -0.3 16 0.66 17 -0.15 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 3 -0.53 30 0.36 31 0.15 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.5 44 0.45 45 0.45 5 -0.9 6 0.03 7 0.33 8 0.18 9 0.41 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 1 2 16 anion 5 6 10 11 13 14 rings 6 11 13 17 20 21 22 rings 6 12 18 19 23 24 25 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 7 > 0414B9EE00000001 > 47.7771 > 61.046 > 12156800 1 15726214250148714506 12422481 6 17904179457258098066 12553582 1 17761783166248384932 12592029 89 17968641732477503901 12788726 201 18126572451470373877 128993 33 17186743043451427214 133893 2 17903056864328282253 14178342 30 18343295942564293797 16752209 62 18338229483198505029 20691752 17 17897443895827785863 20905425 154 18198332957955867726 23419403 2 16400642476350270687 23728640 28 18339068410528417130 35225 105 17700168574769121033 539174 4 18052525587119948697 70251023 43 16036627587050371014 81228 2 18128260188955239593 90525 40 18334017223987562104 > 481.05 5.83 4.27 2.02 2.53 2.13 -0.17 -2.24 -0.84 -2.29 -0.16 0.2 0.13 -0.52 > 1043.155 > 263.5 > 2 5 10 $$$$