56454906 -OEChem-03192401123D 39 41 0 1 0 0 0 0 0999 V2000 3.1076 1.9702 0.2476 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5984 -0.4750 0.5303 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -0.5903 -0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7758 2.0434 -0.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 -0.2358 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6025 1.1308 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7388 -0.6125 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 -1.1171 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 0.4845 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9092 1.6447 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9703 0.7509 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4590 -0.5477 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8591 0.5108 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0107 -0.5728 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 -0.4991 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 -1.5464 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1535 0.6420 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -1.7131 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5445 0.6664 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 -1.6888 0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3269 -0.0883 -0.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2024 -1.2583 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1369 1.1015 -0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -2.1825 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0974 2.7079 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9856 1.1407 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4079 1.4867 0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 -1.5610 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -1.0547 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6069 -2.4120 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2362 -1.9017 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6533 1.5678 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 -2.6491 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0706 1.6022 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -2.5996 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6538 0.1364 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8923 -1.5446 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7939 -1.0192 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 -2.1395 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 23 3 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 56454906 > 0.6 > 3 45 25 22 15 39 17 26 28 34 35 9 8 48 42 21 12 19 1 47 10 36 38 44 30 31 4 40 18 24 46 20 37 43 33 13 41 14 27 29 32 7 23 11 5 16 2 6 > 31 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 -0.11 14 -0.18 15 0.08 16 0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.48 23 0.36 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 0.15 35 0.15 4 -0.56 5 0.23 6 0.04 7 -0.14 8 -0.15 9 0.33 > 4 > 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 5 6 9 rings 6 12 15 17 18 19 20 rings 6 5 6 7 8 10 11 rings > 23 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 035D6EFA00000003 > 63.6251 > 30.519 > 10066227 49 17774728567294371030 100830 39 18338800005586282505 10835480 77 18337953523276729368 11315181 36 17917997196151831193 11408170 132 18334303067838024868 11719270 70 18060137627006231134 12082328 90 18343861131039279847 12091667 2 18410013252456228547 12166972 35 17703790357412853192 12516196 113 17561365101723827976 13533116 47 17418381264258975942 13668630 136 17060345132015124414 13885169 127 18341331115554281937 13914758 101 18411418397566102481 13968360 50 17060341790594151583 14251764 18 18202568388652483040 14251764 46 17060621092512211398 14933364 13 18333732424611296796 15142383 8 18409729569629022292 15183329 4 18409730642658605786 15461852 350 18202003261293093959 1577012 14 18114173113162813019 16120349 18 18201996686363288992 20621476 8 18334013865460234741 21095123 145 15140974958839575537 21267235 1 18335427884436564619 21315763 28 18342738528765278921 21792934 111 18272642438772482744 221357 26 18410291415549365520 22224240 67 11167938057038939476 23559900 14 18339076115615428257 28498 318 18412546483943647062 29717793 49 18343587347926885908 3004659 81 18333452045789866850 3103668 31 17968935263106473820 335352 9 18408323293513201095 3545911 37 18261110785413589778 3633792 109 18272092647475242867 4073 2 17968101983842515898 59682541 35 9727340338392890230 5969126 39 14908183024032955449 59755656 215 18186518791483572218 59755656 520 18113893879959051179 > 461.35 25.15 1.84 0.76 6.78 0.26 0.04 0.69 5.18 -0.05 -0.04 0.54 -0.13 0.59 > 982.882 > 257.6 > 2 5 10 $$$$