2032746 -OEChem-05132417383D 37 40 0 0 0 0 0 0 0999 V2000 -3.3083 1.9212 0.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7690 -0.8136 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -3.0979 -1.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 0.6378 0.1513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -1.2194 -0.8752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 0.8124 0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -1.2536 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9841 -0.0050 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 0.1689 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 1.9694 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 0.8692 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 -1.9123 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -1.4366 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -0.5058 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -1.9435 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 0.1756 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -1.5450 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -0.9347 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3774 3.2409 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 0.5401 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 0.4806 -1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0857 1.2031 0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 1.1435 -1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0660 1.5048 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1329 0.6631 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3239 -2.9324 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 -1.9989 2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1312 -0.8287 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8858 4.0691 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 3.4629 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4148 3.1914 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 0.3197 1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0484 0.2164 -1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 1.7504 1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9420 1.4846 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9516 1.3789 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 2.0209 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 10 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 15 1 0 0 0 0 6 9 2 0 0 0 0 6 34 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 23 2 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 35 1 0 0 0 0 23 24 1 0 0 0 0 23 36 1 0 0 0 0 24 37 1 0 0 0 0 M END > 2032746 > 0.6 > 2 6 1 5 3 4 > 34 1 -0.06 10 -0.06 11 -0.14 12 -0.11 13 0.09 14 0.09 15 0.77 16 0.05 17 -0.15 18 -0.15 19 0.14 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 4 -0.12 5 -0.66 6 -0.85 7 0.03 8 0.49 9 0.49 > 2.2 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 3 4 6 9 cation 5 1 4 8 10 11 rings 5 2 13 14 17 18 rings 6 16 20 21 22 23 24 rings 6 4 5 7 8 9 15 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 001F046A00000002 > 72.3523 > 45.804 > 10411042 1 17765144356748766815 10498660 4 18202563964693815072 10554248 39 18050267203769920757 10670039 82 18411980256460804052 11049842 53 18056465171721948298 12236239 1 18260259763777947906 12390115 104 17988650649596064241 12616971 3 17895184494386164738 12633257 1 14490768887307500484 12895836 83 18342176648559563713 12895837 130 18336556031028586740 13075007 39 13407082526422116134 13540713 5 18265031596908782515 13631057 29 17678457687267029515 14251764 38 18122062280685796504 14341114 328 18040432191933044104 14739800 52 18267563854266040512 14790565 3 18127695916252430209 14840074 17 17822298971928904245 14848178 5 10447922837113623876 15163728 17 18341623572488133719 15183329 4 16988852644051633714 15342168 16 17603873303501062302 15575132 122 18263082128749372133 15806764 133 17346312768976658587 17134984 74 14189276150399273908 1768 23 17896058631752851540 1813 80 12391245941206795848 18222031 100 12031789145894148898 19427546 20 18409723002793007639 19784866 240 11887954354188467889 20511986 3 18187631505724765148 21315764 119 18201450125529718206 21756936 100 18114751528887415250 22122407 14 16588292891546757629 22393880 68 18201150052833237344 22620623 9 17488729194856357887 22950370 63 11239729582432365584 23559900 14 17915453887627670606 25147074 1 18261374651225438370 255183 451 17194588024936439927 270888 7 18334859376875070501 2838139 119 18408886274154223144 3004659 81 18270117903860985378 312425 54 12180109956844955268 3472631 163 18411139125543851924 34797466 226 17489587917431820496 38570 142 18041858220213258158 4340502 62 16660373541069558297 445580 204 18335424595262190820 46194498 28 17059206137016740080 474 4 17748825233058445098 5104073 3 17313106332343358090 543368 44 18334857242555750013 59682541 52 16701741514923730596 59755656 520 17458346355797081154 6034566 193 17313964037528692094 633830 44 17967536766151811986 76465 3 10159690292114048171 7808743 9 18412260619082994497 7970288 3 11240005525328591612 960060 61 14908179750993756912 > 461.36 14.4 2.71 1.44 6.42 0.24 0.03 11.93 -2.97 -3.66 -0.17 1.4 -0.29 -2.65 > 1031.533 > 243.4 > 2 5 10 $$$$