69252090 -OEChem-03292407183D 39 41 0 1 0 0 0 0 0999 V2000 -1.2146 -2.0625 2.2716 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -2.7727 -1.6204 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 -3.7562 0.3896 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 3.2434 0.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 1.4123 -0.6364 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6802 3.9680 -0.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 1.3543 1.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 2.5469 -0.7065 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3593 1.7663 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 0.2872 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 2.4536 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 1.0301 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5872 -0.5770 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -0.2147 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -0.3842 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7528 -0.0165 -0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7117 0.3382 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -1.5806 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 -1.9429 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8440 1.6772 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5105 -2.4447 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 -1.4393 -1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0126 -0.0270 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 -1.7834 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -1.0760 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3012 2.1612 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 1.9079 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4060 2.1655 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 0.8598 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6100 4.0748 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 4.4549 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2112 -0.1980 -1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 0.4452 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -0.5535 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 2.5002 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2257 -1.9995 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 0.5113 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5298 -2.5993 -1.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6842 -1.3375 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 11 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 13 2 0 0 0 0 10 14 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 22 2 0 0 0 0 16 34 1 0 0 0 0 17 23 2 0 0 0 0 18 21 1 0 0 0 0 19 21 2 0 0 0 0 20 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 69252090 > 0.8 > 1 73 64 42 62 22 47 32 70 57 25 66 48 50 49 45 72 31 67 5 65 69 29 2 28 51 55 44 58 18 41 36 37 71 56 68 53 12 23 4 24 63 52 60 11 13 61 17 43 46 27 9 33 19 7 6 21 40 39 26 14 15 3 38 54 20 34 35 8 30 16 10 59 > 35 1 -0.19 10 -0.14 11 0.57 12 0.12 13 -0.15 14 -0.15 16 -0.15 17 0.31 18 0.19 19 0.19 2 -0.19 20 0.16 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 29 0.37 3 -0.19 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.99 7 -0.62 8 0.33 9 0.14 > 5 > 8 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 6 10 13 14 18 19 21 rings 6 15 17 22 23 24 25 rings 6 7 12 15 16 17 20 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0420B3FA00000001 > 62.3009 > 40.627 > 10764073 3 17752237035452599139 107951 10 17460613415460315761 11370993 144 17631183999882572016 11552529 35 17632294618000506262 12363563 72 18265902525812422967 12422481 6 18128564668151295611 12553582 1 18120673575712978703 12633257 1 17988097624515544000 12990986 174 18337393845829794610 13402501 40 18271528602241675655 14081887 123 18339918230195753816 14251740 79 18187921746808451935 14659021 117 18336817693051602818 14866123 147 18411421696686522315 15927050 60 17981038610369976861 16752209 62 18041273283863325865 167882 2 17179675962618657453 21133410 52 16759149607581927158 21133410 58 17690829482281994535 23559900 14 18411410731081705664 23728640 28 18334584499373821481 3027735 51 18335981965609996003 3411729 13 17323808760271806593 4015057 19 18058993034848165721 469060 322 17053261120310594132 508706 21 18411704261899656710 5364581 5 18340194302616076024 56633871 153 18195821871610744251 574716 61 16588891060490520606 59755656 520 18192423066236190757 602551 16 18334857178468421800 613672 6 18049427434015222539 9709674 26 18411135870185370992 > 471.85 10.18 3.98 1.34 12.4 0.45 0.24 -4.24 -1.31 -5.21 -0.23 -0.25 -0.6 1.04 > 1034.722 > 254.9 > 2 5 10 $$$$