60402146 -OEChem-03282406033D 39 42 0 0 0 0 0 0 0999 V2000 3.0354 2.7666 -1.4446 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 -3.3523 0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -0.4007 1.0352 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 -1.3658 0.6189 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -2.0245 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9041 -0.9393 -0.7038 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -2.7395 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -2.9462 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 -1.3665 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -1.2511 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 0.6439 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8988 -0.2235 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3610 0.7246 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 0.3630 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9402 -0.0178 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -2.2724 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 1.9013 -0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 0.1049 0.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 1.9892 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 1.3066 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 2.2435 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 1.3576 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 2.9157 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 2.5826 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 -2.9128 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -3.4826 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 -3.9705 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -2.7956 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 -0.4953 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 0.3893 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 -2.1713 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -1.1415 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 -0.5841 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 2.2453 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6633 1.0575 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3977 3.2120 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6659 1.6439 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3516 3.9141 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7705 3.3243 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 3 29 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 30 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 18 33 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 60402146 > 0.8 > 1 4 5 18 24 7 31 25 9 22 11 20 15 26 30 29 21 12 3 27 23 14 2 6 10 16 32 19 8 28 17 13 > 34 1 -0.19 10 -0.24 12 -0.15 13 -0.15 14 0.23 15 -0.15 16 0.71 17 0.19 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 29 0.27 3 0.03 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 5 -0.73 6 -0.57 7 0.18 8 0.3 9 0.01 > 5 > 10 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 1 5 donor 3 3 6 9 cation 5 3 6 9 13 14 rings 5 4 10 11 12 15 rings 6 11 12 17 18 21 22 rings 6 13 14 19 20 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 0399A9E200000001 > 34.6403 > 50.946 > 10615611 76 17823714133746277684 10670039 82 18267881630047821780 10937287 8 18412262818090997331 11135609 187 18340480072691957449 12107183 9 18263631897564213258 12422481 6 17968084297151210460 12633257 1 16081094800292966999 12788726 201 18193824058825092355 12978246 48 18410299150463621417 13103583 49 11891334193261677863 13617811 41 18340756080112178905 14117953 113 18265895748444071412 14251764 30 10087055497996730893 14251764 38 18263086663865181520 14251764 75 18128546976880420561 14739800 52 18128233749331270970 14767858 380 18200574966230419087 14790565 3 18190466163446043148 14848178 96 18341331089472897657 14950920 106 17022906795301533376 15003188 8 18335133159533686261 15475509 8 18337684036255108726 17834072 32 18410858733141219679 20511986 3 18262502771630197544 20715895 44 18194116314053080073 20739085 24 17967252005704000542 21033648 29 16733828550394260175 21033650 10 18123492702495216246 21401589 2 18410019806291596707 21864079 5 18411423899266435623 22749437 52 18413112736331085075 235170 7 14908181923746315025 23559900 14 17986955137408671686 245318 6 18188225255057517197 2838139 119 18342731910236539030 351380 3 8574710217147037649 38570 142 17171263977501666460 469060 322 18050872184036710131 474 4 18194964042071343579 5048184 11 18412831265633738353 5104073 3 18187083919080423819 6034566 193 18272104764258649145 6299153 45 18338509747669873258 6328613 192 18262244434544273644 636775 72 17908419501130475688 7064713 232 18410571803646103820 7288768 16 18113901571955328403 7808743 9 18342173397005589611 9981440 41 18409730673082839691 > 460.84 13.47 3.97 1.08 3.06 1.02 -0.01 -11.64 -0.85 -1.81 0.27 -0.14 -0.32 -1.19 > 1026.215 > 248.1 > 2 5 10 $$$$