46500783 -OEChem-04262420583D 52 55 0 0 0 0 0 0 0999 V2000 -4.9189 1.7828 2.4732 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -2.6097 0.5828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 2.6206 -0.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 3.1608 -2.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 -1.3769 -0.2334 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4750 -3.4705 -0.5809 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3926 1.4236 -0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -1.5121 -1.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -1.9250 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6970 -2.9688 -1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 -3.3727 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -0.6378 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 0.6773 -0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7646 -1.4083 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -4.8513 -0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -0.6963 0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 1.4199 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1380 0.6672 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -1.4009 0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 1.5171 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 1.3306 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3772 2.1107 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 -0.7382 1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4877 0.6257 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 1.4324 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8349 1.6914 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.5099 -3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5745 1.5218 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 1.7807 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 1.6958 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1751 -0.8774 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 -1.2085 -2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 -1.8855 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 -1.3288 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 -3.0233 -2.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8015 -3.5851 -1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7936 -4.0082 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 -3.7250 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5188 -4.9165 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 -5.2107 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0454 -5.5311 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1343 -2.4651 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 2.3938 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2741 -1.2863 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4362 1.1407 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 1.3174 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9754 1.7329 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 0.4548 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 2.0678 -3.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 1.5963 -4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 1.4599 3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 1.9099 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 14 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 M END > 46500783 > 0.8 > 2 13 9 6 4 3 12 1 5 10 8 7 11 > 38 1 -0.19 10 0.27 11 0.27 12 0.11 13 0.12 14 0.47 15 0.27 16 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 0.19 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 51 0.15 52 0.15 6 -0.81 7 -0.29 8 0.37 9 0.37 > 5.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 12 13 14 16 17 18 rings 6 16 18 19 21 23 24 rings 6 20 25 26 28 29 30 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02C58BAF00000002 > 123.4534 > 45.696 > 1100329 8 18413105082610206424 11115154 58 17698416039946974711 11227688 84 16683999563676307919 11513181 2 17988932120067558495 11552529 35 18272082851024086458 11578080 2 17559095791154254818 11582403 64 16015176677305084964 12156800 1 18127719164345453199 12293681 160 16464199041593592637 12403814 3 18040710321230912692 12422481 6 18262523580614442696 12633257 1 18411417289659965800 12788726 201 17910969258943978518 13134695 92 17407387509148200015 13140716 1 18410852200913077456 133893 2 16952822928046994468 13540713 5 18263647436744924364 13583140 156 17240757333417240360 140371 6 17755302615114076658 14068700 675 17979627163134454470 14863182 85 17909582513389637137 15324884 4 17753335266209273661 15420108 30 18195523697610431571 17138139 8 17628033976969204181 1979834 28 17977135412773809009 20261772 1 18260831462753753160 21033648 29 18194944276437286224 21041028 32 18053097616666219927 21202864 24 18410854334899542850 21756936 100 17489013873936466264 21927370 108 17969500588313225282 22121540 332 13178860217348301138 22149856 69 17624743061843546577 22182313 1 17900256404070382860 23419403 2 17622690504217685412 23598288 3 18058732545075576878 244849 19 16844195418165295916 25147074 1 18262525930484026692 2748010 2 17684644334158134564 283562 15 18195798798719122546 3380486 145 17967805080953264636 392239 28 18130798853997859481 4340502 62 18201729397014574281 469060 322 17749379386523283094 5080951 261 18124843899328006118 5104073 3 18268690828315426010 57527306 92 15674996996845146233 59755656 520 18059011670984549970 6438718 38 18272366494769598230 7471813 234 17694213770243931463 9925002 15 18262244446616675429 9981440 41 16415480419731532012 > 577.56 8.3 4.64 2.16 8.47 5.09 0.83 -1.1 -5.1 -5.64 1.29 -1.79 -1.52 -2.31 > 1267.073 > 313.1 > 2 5 10 $$$$