23327291 -OEChem-04252423583D 46 51 0 1 0 0 0 0 0999 V2000 0.1865 3.0460 0.5935 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 1.1930 -0.4472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -0.8406 -1.1876 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.2160 0.7842 -0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -0.1155 0.0589 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5649 0.7193 0.5174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0838 -1.0559 1.2366 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0413 -1.9973 0.7929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3065 -0.2204 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 -1.5293 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 1.9562 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3581 -2.7974 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.8767 -1.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4745 1.1992 -0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5235 2.0541 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.1238 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 0.2334 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1123 0.0177 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 0.9151 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -1.6718 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 1.0050 -0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 0.4399 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 -0.8909 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 0.5566 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 -0.4963 2.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -2.6765 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3314 -0.4505 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3703 0.2377 2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5302 -1.9774 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 -2.2602 0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 1.8306 2.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4524 2.8867 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -3.4561 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -3.4514 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1540 -1.4358 -2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -2.4951 -2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 1.8341 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -0.6112 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 0.6201 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 1.3262 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -2.7062 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1410 2.0378 -0.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6264 -1.3838 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6327 1.2999 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9751 -0.2713 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 0.2484 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 19 2 0 0 0 0 14 37 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 23327291 > 0.6 > 1 > 25 1 -0.57 11 0.06 13 0.27 14 -0.29 15 0.57 16 -0.14 17 0.12 18 0.41 19 -0.29 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 37 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 43 0.15 5 0.57 6 0.14 8 0.14 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 5 4 5 6 11 15 rings 5 5 6 7 9 10 rings 6 16 17 20 21 22 23 rings 6 3 5 6 14 18 19 rings 6 3 5 7 8 12 13 rings 6 4 5 7 8 16 17 rings > 24 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 0163F23B00000001 > 103.9411 > 48.507 > 10863032 1 16733818680111033635 10906281 52 18268729216258837497 10948715 1 17969775285836362551 11578080 2 16664320646015893695 11961588 58 17313926594267419607 12011746 2 18334580191579912131 12035759 4 17985525789772482759 12173636 292 18339653260604229650 12403814 3 17240489159948749415 12553582 1 18343300384019179992 12969540 114 18411125935698915476 13027679 85 18266465493003690361 13140716 1 18192162503053739490 13224815 77 18409164416061829714 13583140 156 16732699454710229528 13994607 96 18335145305779814116 14142880 1 18259704488757063381 14289901 80 15936700302299524138 14787075 74 18116161132468735083 14790565 3 18271253707182106913 15163728 17 15479607905353860025 15420108 30 15387791829450877328 16945 1 18050294661031905795 17492 54 18268406024063866365 17980427 23 14562824239283180495 192875 21 17975392656182575834 20600515 1 17388856164428183739 21756936 100 18201167589458870680 23227448 37 17676773161952684748 2334 1 18409735083617931370 23402539 116 18202563982153297844 23419403 2 18115868684620514691 23493267 7 17676198074532669040 23558518 356 17618782453524783025 23559900 14 18334575695171107562 25 1 18115855322507713021 2748010 2 18409172120726847619 34934 24 18409165506883491080 350125 39 18043540609909718521 4340502 62 17969793969392902281 474 4 18193554467568098025 4921388 177 16200434705892702630 5939293 188 16249980512295765704 633830 44 18198069075223190902 90525 40 18057602062348795998 > 472.21 7.14 2.55 1.6 10.52 0.07 0.58 -2.46 0.84 -0.27 -0.35 -1.87 0.24 0.01 > 1075.949 > 245.1 > 2 5 10 $$$$