56691984 -OEChem-05042406333D 37 39 0 0 0 0 0 0 0999 V2000 -1.8483 2.9296 0.5823 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -1.9360 -0.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8931 1.3310 -0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2583 -0.3794 0.9915 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 0.3205 0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 2.0014 -0.0568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 -0.0731 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -0.3475 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -0.7523 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.7127 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7014 1.0568 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 -0.9478 0.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3085 0.4222 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -1.3088 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 -0.8317 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 3.4045 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2987 -1.3270 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6505 0.0428 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6445 -1.0909 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5809 -1.2371 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 -1.5402 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -1.0752 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5847 -0.3745 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -1.3325 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 1.0819 -1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9039 -2.3575 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 3.9558 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 3.5007 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 3.8518 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -2.0051 1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2994 0.4319 -1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7125 -2.2490 0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -1.2421 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 -0.5433 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 -2.1292 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7874 -1.2307 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 0.1585 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 9 2 0 0 0 0 3 11 2 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 27 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 56691984 > 0.6 > 3 1 2 4 > 31 1 -0.38 10 0.5 11 0.62 12 -0.15 13 -0.15 14 -0.11 15 -0.14 16 0.3 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.01 24 0.15 25 0.15 26 0.15 3 -0.57 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 4 -0.28 5 -0.24 6 -0.42 7 0.12 8 0.03 9 0.62 > 2.4 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 4 19 21 22 23 rings 6 5 6 8 9 10 11 rings 6 7 12 13 15 17 18 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 03610D1000000003 > 94.7525 > 35.539 > 10 15 18339067286233111368 10366900 7 17603865611536434347 10411042 1 18411421695805709908 10670039 82 18264506005381807206 1100329 8 18337952414689883211 11265709 11 18411983554911427561 11796584 16 16950284013627234283 12166972 35 17967818266518206869 12236239 1 17489588983063588815 12516196 113 18412261739911222586 12788726 201 18261669260100734096 13140716 1 18268709600615532842 13533116 47 18059573637264223904 13685833 64 18408888455823497403 13782708 43 17968659445096985459 13862211 1 18410571777707592234 14840074 17 17846495937300867286 15196674 1 18410576184217352973 15927050 60 17764872794355290116 17357779 13 18341038636449327093 17492 89 18121779422851020370 1813 80 18131084713624482348 18222031 100 18412824685786058426 19141452 34 17917988407926661254 193927 3 18411710867505953998 19489759 90 17530963562208281783 200 152 18343016679706301799 20028762 73 18201998880300806527 20645477 70 18336826484754634077 21029758 11 18412260623267380312 21033648 29 17702927167717350722 21033650 10 16517665624908920678 21236236 1 18270120097781963769 21267235 1 18411706477944161830 21279426 13 18335696122931159285 21641784 216 18042141894224060724 21682296 61 18271534087063313854 221357 26 18334571357005991341 221490 88 18190467249545118219 22182313 1 18265871653846416820 2297311 6 18340778052757877702 23175994 123 18409450293359075581 23402539 116 18343015558398045447 23536379 177 15647050447714245874 23557571 272 18129385912783734292 23559900 14 17677051368870667887 23569914 152 16759990140385583535 25147074 1 18339663177473570529 283562 15 18339362942063023107 3004659 81 18040998453469800500 3009799 131 18336255778422657133 314173 85 18341618092093610800 329604 57 18333455339476122380 335352 9 18409729543975354357 3411729 13 18044370759265994128 350125 39 18412266120720368504 465052 167 18341338885044684119 5104073 3 18127687137539087962 59755656 215 18335420140901375143 7495541 125 18186806923569732471 8863177 126 17823995634894030811 > 449.61 12.96 2.67 0.91 0.12 2.86 0.02 -8.47 -0.31 0.02 0.12 -0.22 -0.1 0.42 > 970.139 > 249.9 > 2 5 10 $$$$