51360037 -OEChem-04262402503D 48 51 0 0 0 0 0 0 0999 V2000 -2.2427 -2.0756 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9303 2.6058 -1.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0885 0.7814 0.0832 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 2.5308 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -0.5421 0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 -2.4658 -0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 -0.6199 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 0.4194 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -1.8075 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.0102 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 -1.6918 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6248 0.4544 0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 1.4858 1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 -2.3260 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 -1.8350 -1.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 0.3075 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 1.0713 -0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8780 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 2.0223 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5136 1.4308 2.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 1.6075 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8189 2.0831 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 -3.1271 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 1.3502 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3937 -3.3853 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4179 -2.7237 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 2.6365 -2.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1770 1.6809 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 1.2608 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.0569 2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 1.3145 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5031 -2.7133 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 0.7387 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 -0.9887 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5502 2.3944 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 0.3953 3.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5848 1.8833 3.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3358 1.9861 3.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 1.6300 -2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -3.4851 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1931 -3.9785 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 -2.6196 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 3.0815 -2.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9304 1.6273 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 3.2787 -2.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2278 2.4297 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0660 2.1617 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 1.1012 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 26 1 0 0 0 0 2 22 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 28 1 0 0 0 0 4 24 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 23 2 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 51360037 > 0.8 > 2 65 47 64 38 3 37 12 18 10 59 61 62 48 63 16 28 25 26 4 9 60 42 49 40 31 53 50 1 41 39 32 35 20 36 54 13 56 27 43 30 19 55 7 51 5 44 15 14 52 11 57 46 58 29 6 17 24 45 33 21 34 22 8 23 > 37 1 -0.28 10 -0.14 11 0.14 12 -0.18 13 -0.14 14 0.14 15 -0.11 16 0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.14 21 -0.15 22 0.08 23 -0.15 24 0.71 25 -0.15 26 -0.01 27 0.28 28 0.28 3 -0.43 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.33 6 -0.57 7 -0.33 8 0.32 9 0.23 > 6 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 3 5 6 11 cation 5 1 14 23 25 26 rings 5 5 6 7 9 11 rings 6 10 13 17 19 21 22 rings 6 5 11 12 15 16 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 030FB12500000002 > 72.6261 > 40.713 > 105312 117 18334292033191016429 10670039 82 18049184425504067860 10688039 33 18117850013148442643 11045515 52 18052254291733278679 11101153 10 17828210114466025548 11135609 127 17611159591587836957 11135609 187 18271239409911036257 11578080 2 18408606937886467134 11582403 64 17387401355814672729 11725454 13 17459752506487860221 11961588 58 18261943073267218767 12107183 9 18116979002554995010 12422481 6 17976298800235980499 12788726 201 18265042716394307498 12969540 114 18115866296434290053 13140716 1 18341060605866721322 13540713 4 18341066141916172118 13583140 156 17749965362023050418 15324884 4 17680735639156769037 17357779 13 18198894993635551967 17980427 23 17458632267521903492 21033648 144 18341618071009418044 21033648 29 17823428110309678884 21049683 271 17621603143416392923 21236236 1 18340207496237844978 21304303 282 17676195888769004891 21521721 280 18339364042608976329 21641784 216 18118981422891048061 21756936 100 17417546734305539384 22182313 1 18130241418856402502 23227448 37 18409168822181616276 23559900 14 18129389194519290670 238 59 17759516673979450959 283562 15 18339361988728872803 350125 39 18126574641972059008 376196 1 17100016418279754157 4371632 12 16627966681323575480 4409770 3 18341324604431574583 469060 322 17676779763813615355 474 4 18200312113588513232 5104073 3 18413392038803814218 5171179 24 17628060506665972329 53917941 68 18334288752046816775 57527585 21 17275116028155932929 58260988 393 17895196657417276475 5969126 39 18196645414024559895 633830 44 17771075886697952865 6677587 24 16741374447187709365 > 542.79 12.08 4.09 1.74 18.22 2.2 -0.27 -9.74 2.4 -4.65 0.76 -2.73 -1.16 2.28 > 1198.722 > 294.8 > 2 5 10 $$$$