39964684 -OEChem-04262404483D 43 46 0 0 0 0 0 0 0999 V2000 -4.3979 1.9505 -0.0367 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 1.4464 -0.3157 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.6662 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 1.9908 -0.8024 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 2.8610 -0.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2496 -0.4505 -1.6416 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3741 -1.0386 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 0.3199 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -0.7768 -0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0673 -0.2325 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 0.1297 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -0.0818 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 0.8016 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 -0.5472 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7413 -2.0637 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9660 2.2018 1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -0.5239 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 -0.6147 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 0.8914 0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.5019 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9378 -1.1573 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 -2.2540 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 0.7457 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 -1.6477 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9406 1.4432 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8560 -1.2775 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1163 0.6976 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 -0.6452 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0673 0.9654 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 -2.9259 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5550 3.2089 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 2.1072 2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 1.4663 1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 1.9033 0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 -2.3926 0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0016 -1.3060 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 -3.2561 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7380 1.6247 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -2.6394 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9790 2.4912 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8368 -2.3270 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0735 1.1751 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0017 -1.2091 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 6 18 2 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 15 2 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 11 29 1 0 0 0 0 13 14 1 0 0 0 0 13 25 2 0 0 0 0 14 26 2 0 0 0 0 15 22 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 23 1 0 0 0 0 19 34 1 0 0 0 0 20 24 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 1 0 0 0 0 26 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 39964684 > 0.8 > 1 73 49 22 10 107 83 90 18 110 61 39 69 48 33 68 8 86 43 109 79 15 88 105 108 36 92 77 106 40 58 65 76 104 2 31 98 27 70 42 4 84 21 6 74 97 99 20 87 7 37 57 93 28 29 71 46 50 72 16 75 102 32 30 67 13 47 100 63 78 59 89 34 3 35 80 95 91 52 12 5 56 19 64 85 66 53 96 45 62 44 82 101 38 94 60 81 41 26 9 24 51 11 23 14 55 103 54 25 17 > 40 1 1.2 10 0.05 11 -0.15 12 0.33 13 0.04 14 0.23 15 -0.15 16 0.11 17 0.08 18 0.63 19 -0.15 2 -0.08 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 29 0.15 3 -0.23 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.57 7 -0.57 8 -0.01 9 0.09 > 5 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 7 12 13 14 rings 6 10 17 19 20 23 24 rings 6 13 14 25 26 27 28 rings 6 8 9 11 15 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0261D00C00000001 > 83.8776 > 40.693 > 10050765 1 18193275187378159074 100830 39 18411700950442889441 10299344 5 18410012152190480038 10369192 42 18273495684457567606 10411042 1 18122343747800488399 10595046 47 18335417958793770578 10669705 176 18408321055845769956 10670039 82 18335977606181286605 10730089 173 18413389830626017001 11007060 377 18187087277496487713 11315181 36 18259703407094873215 11524674 6 16343704369769795271 11719270 70 18060700572817821926 12082328 90 18412824681327652070 12166972 35 18335140929462002812 12236239 1 18410855460745431258 12616971 3 13901904552662439346 13631057 29 18413103988084362867 13885169 127 18410292505885054438 14251752 14 18343863308081166256 14251764 18 18186519917207738542 14849402 71 18261398913722767740 14856354 85 18270682082017012695 14933364 13 18410292519118096526 15021287 119 17822296794369727517 15183329 4 18261109669355024216 15419008 47 16988558000879592904 15461852 350 18411990165477525838 1577012 14 18260263010535639112 15849732 13 18341332275263881270 16114785 44 15792846704224882077 16989713 51 17702654601236782407 17844677 252 18412548742500397737 18608769 82 18340769338169370867 18681886 176 18340762732039664968 19611394 137 17823713047567834523 20281389 69 18187081759044026612 21150785 3 18260266373906488410 21236236 1 18410012130842036313 21267235 1 18411138078394575763 21315759 40 17967814955203916222 21315763 28 18408603673816634854 21792961 116 17917430895454213458 22224240 67 11458421358454358600 23081809 10 18187080646689565258 23198884 109 18187365441169489651 23522609 53 18191331354232308452 23559900 14 18270392931326751257 23569943 247 17315060070692492666 3004659 81 18335417985317578186 34797466 226 16558756754320257272 350125 39 18412825807120643417 4073 2 17967539008130022210 4098825 35 18409729543389668130 4325135 7 18407759248570102431 4339292 15 17417519341917229423 445580 37 18343306954754679321 497634 4 18334290968592748653 5265222 85 18200874101495946078 5758199 1 17749107790061147810 59755656 520 18041274456374183986 9831232 110 18129106615968165702 99344 41 18409728418435582986 9996256 80 18408884035779650422 > 555.47 23.56 2.3 0.9 23.82 0.76 0.03 -0.54 -2.21 -3.45 0.04 -0.54 0.23 -0.95 > 1207.278 > 303.1 > 2 5 10 $$$$