197810 -OEChem-10201908323D 45 50 0 1 0 0 0 0 0999 V2000 -0.3650 1.3863 1.9865 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 -1.7180 0.3878 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9927 0.0161 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1258 -1.6499 -0.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9419 0.4327 -0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 -1.1853 0.8356 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4342 0.9329 -0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3539 -0.4060 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0654 1.9263 0.6995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9346 0.7107 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8484 -0.1001 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 2.2858 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5972 -1.5966 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3349 1.1364 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4795 -0.4855 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -1.0735 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 1.7178 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 -2.3732 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 -0.6284 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7221 1.3643 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1183 -0.8128 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 0.3592 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 0.3719 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1700 1.5450 -1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 -1.3003 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2802 -0.8558 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 1.3863 -1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -0.9740 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 2.8544 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 2.7102 1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 3.0528 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0445 -2.0000 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6003 -2.3921 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4274 -2.0176 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 2.6451 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5355 -2.1020 1.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -3.0646 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 -2.9172 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1085 2.3086 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 1.2886 2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8180 2.3194 -1.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4930 -1.3075 1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3646 -2.0181 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8811 -0.7034 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8807 -1.4059 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 2 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 24 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > 197810 > 0.6 > 1 3 4 2 > 31 1 -0.68 10 -0.14 11 -0.14 12 0.14 13 0.41 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.27 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.08 24 -0.15 25 0.56 26 0.56 3 -0.36 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.4 41 0.15 5 -0.36 6 -0.81 7 0.14 8 0.41 9 0.28 > 2 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 2 3 19 22 25 rings 5 4 5 21 23 26 rings 6 10 15 17 19 22 24 rings 6 11 14 16 20 21 23 rings 6 6 7 8 10 13 15 rings 6 7 8 9 11 12 14 rings > 26 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 000304B200000001 > 79.1932 > 66.363 > 10 15 18339349877875373728 10906281 52 18198929005402005644 11578080 2 13769362863305451908 12011746 2 18260542338577243431 12166972 35 18260272945296369332 12236239 1 15554448508975776284 12403259 415 18335129908459720997 12516196 113 17917710210130868136 12788726 201 18129940053421810288 13134695 92 17418087762867558225 13402501 40 18410293626919238462 13533116 47 17846217782866820864 13685833 64 18343024401783258487 13782708 43 18408601482877314495 14294032 229 17096354035732569981 14840074 17 16774078470872494828 15183329 4 18187081724510033186 15196674 1 18410573989494125156 15238133 3 12463571811233052040 15788980 27 16845570911649171525 17349148 13 17775010085077705504 17492 89 17984989185544763094 1813 80 15051737499174234000 18608769 82 18041568039554396091 19489759 90 17749390356011954655 19784866 140 18201998794226340841 200 152 17703789197961177196 20832881 197 18272653458629968001 21033648 29 18341316856146996801 21033650 10 17097788863455832124 21236236 1 18272374122916385001 21267235 1 18272940414406596966 21279426 13 18337952260117948902 21623969 137 17917715699194154942 21682296 61 18130514049983806335 221357 26 18412541011796648301 22393880 68 18334568002103886965 23175994 123 18131633391575911841 23402539 116 18334572447347461894 23522609 53 18123502507146657365 23559900 14 18409443725900639640 23569914 152 17331652680444858991 3004659 81 18260548918672888596 3323516 105 18410569595969330705 335352 9 18409448094631083125 3380486 145 18053115200240945379 350125 39 18334573513179995341 46194498 28 18187082905526404436 465052 167 17989210352237633822 5104073 3 17988640723778814024 5283173 99 18337107861153383964 59755656 215 18260263040785422551 6138700 20 18336828598358968266 9709674 26 18265051521039645315 > 500.74 13.11 2.19 1.04 1.82 0.03 0.23 -3.36 -3.42 -0.26 0.46 0.01 0.13 1.32 > 1142.353 > 258.9 > 2 5 10 $$$$