69707230 -OEChem-05052407293D 59 62 0 1 0 0 0 0 0999 V2000 -3.7822 1.9595 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9322 -1.4051 0.3764 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3112 -0.1412 -0.6451 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8885 0.5845 0.9956 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9901 -1.6093 0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1379 -1.3018 1.2187 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2470 -1.4484 -1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 -0.2415 -1.4733 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9563 -0.0752 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 -2.4993 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -2.1760 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 -2.5629 1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5135 -0.3525 -2.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 -0.9101 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 -0.6565 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0877 1.6081 1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 0.8944 0.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 -1.3878 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 -0.1811 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 2.2902 0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3180 0.0083 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -2.4085 -0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 2.2456 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 2.9687 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0148 -1.0175 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3779 -2.2248 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1103 2.8795 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 3.6026 -1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 3.5581 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -1.1020 2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 -1.4166 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7580 -2.3849 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5137 0.6756 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 0.8448 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 -0.0100 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 -2.6384 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -3.4537 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8371 0.6931 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5015 -2.1047 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -3.0349 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -2.8375 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 -3.4207 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -2.4025 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -1.2458 -3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0945 0.5219 -3.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -0.4106 -3.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7050 -0.0980 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 -0.9875 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.1439 2.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7360 2.3685 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8324 0.9424 -0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5578 -3.3565 -1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 1.7354 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 3.0231 -0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0545 -0.8753 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9208 -3.0240 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 2.8536 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1468 4.1327 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 4.0531 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 38 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 15 2 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 13 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 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 21 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 69707230 > 1 > 1 115 310 496 104 44 353 125 363 214 119 140 222 197 107 400 134 172 49 318 149 43 69 36 290 491 93 317 68 27 452 340 300 127 455 175 362 108 358 16 314 52 2 88 177 70 321 488 3 96 253 493 154 377 194 178 323 30 26 337 6 237 489 121 257 269 250 133 155 63 200 95 391 224 21 10 106 252 210 139 11 123 187 89 132 419 94 39 316 402 64 146 117 101 223 368 495 272 248 12 490 302 135 35 470 129 40 65 142 208 315 396 299 81 345 112 212 141 130 408 46 511 8 74 220 66 150 25 60 436 170 351 122 186 5 414 80 152 85 148 7 14 192 47 160 83 57 50 31 465 15 195 42 > 36 1 -0.57 10 0.27 14 0.06 15 0.45 16 0.44 17 0.54 18 0.18 19 0.09 2 -0.81 20 -0.14 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 -0.15 3 -0.9 38 0.36 4 -0.42 5 -0.63 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 7 0.27 8 0.27 9 0.27 > 7.2 > 8 1 1 acceptor 1 2 cation 1 3 cation 1 3 donor 6 18 19 21 22 25 26 rings 6 2 3 6 7 8 9 rings 6 20 23 24 27 28 29 rings 6 4 5 15 17 18 19 rings > 29 > 0 > 2 > 0 > 0 > 0 > 1 > 5 > 0427A5DE00000001 > 69.9868 > 40.628 > 10369192 42 16843857933332611274 10670039 82 18265348231083364158 10871710 139 18119270396923205580 11045515 52 18261946341510523091 11963148 33 17475501159558021679 12156800 1 16084140370656940380 12166972 35 17894906292232906606 12553582 1 18263383441973703360 12596599 1 17916599652126639050 12645989 146 18268714914260717870 12788726 201 18117856416722959468 14068700 675 18272082799152189017 14117953 113 17978792311491090820 14790565 3 17479461136589623297 14910302 57 17772476690218532430 14931854 50 18264508328648196404 15420108 30 17838630954967009641 15439362 3 18117553148829182653 167882 2 18117276067303120921 17492 54 18187940516359010276 1813 80 18413387639717734485 19026451 147 18336260236693967554 20691752 17 18187082862486683904 21033648 29 14129351701649675318 23559900 14 18268412690233053835 24771293 8 18342733057441603288 25147074 1 18202008772358457899 4280585 95 18336529548054173523 463206 1 17913484916026601855 5081480 168 18336811087924775725 7164475 11 18191021193316278986 > 571.01 12.21 4.18 1.71 4.24 3.28 0.84 -8.72 3.85 -1.19 0.35 -1.73 -0.03 -2.12 > 1219.002 > 316.3 > 2 5 10 $$$$