67013843 -OEChem-04232414033D 47 50 0 1 0 0 0 0 0999 V2000 -2.6746 4.6682 0.3871 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4924 -0.8137 2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 -2.2077 -0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 1.1583 0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -0.9329 0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 0.2585 0.9516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 -1.3356 -0.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 -1.3119 -2.2152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0198 -0.4727 -0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -1.0405 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 0.7555 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -2.5592 1.2385 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9994 -1.4653 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 0.2039 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -0.7454 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 1.7742 0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3376 -1.7527 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1634 -1.3188 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -1.5869 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -3.6375 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 -0.4127 -2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 2.7396 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 1.7866 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5697 -1.2390 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -0.7226 -2.9895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 3.7170 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.7640 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7241 3.7292 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0434 -2.9804 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8559 -2.4210 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -2.7361 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2507 -2.3478 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 -1.5684 3.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -0.5265 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0772 -3.3148 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8685 -3.9180 2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9142 -4.5390 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 0.0608 -3.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 2.7444 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 1.0436 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8230 -2.2371 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6696 -1.2029 2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 -0.4937 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -0.4986 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9643 4.4686 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 2.7736 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5269 -0.0313 2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 18 1 0 0 0 0 2 47 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 3 32 1 0 0 0 0 4 11 2 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 6 14 2 0 0 0 0 7 15 2 0 0 0 0 7 19 1 0 0 0 0 8 19 2 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 15 21 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 31 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 M END > 67013843 > 0.8 > 1 40 34 6 7 37 24 11 20 9 12 39 16 41 27 35 10 29 15 8 26 13 2 25 32 38 33 21 31 30 19 5 18 36 28 23 4 14 17 22 3 > 34 1 -0.19 11 0.31 12 0.37 13 -0.15 14 0.54 15 0.31 17 -0.3 18 0.28 19 0.72 2 -0.68 21 -0.15 22 -0.15 23 -0.15 24 0.26 25 0.16 26 -0.15 27 -0.15 28 0.19 3 -0.87 30 0.15 31 0.15 32 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 44 0.15 45 0.15 46 0.15 47 0.4 5 0.31 6 -0.71 7 -0.62 8 -0.62 > 5 > 11 1 2 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 7 acceptor 3 4 6 14 cation 4 3 7 8 19 cation 5 5 6 10 14 17 rings 6 16 22 23 26 27 28 rings 6 4 9 10 11 13 14 rings 6 7 8 15 19 21 25 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 03FE8CD300000001 > 84.9749 > 55.975 > 11578080 2 15068927255637096844 12160290 23 18129395807898274269 12293681 4 18408881828857459423 12422481 6 17845673480949203178 12633257 1 18122653745158750483 12788726 201 18124851526519491127 13135754 10 18340221690994053734 13965767 371 17202227182026662379 14955137 171 17689722278329678872 17138139 8 16908285848091788301 17980427 23 14189012362134577331 1813 80 18199759196636290038 20101258 96 18413101763043624008 20587220 17 16266606374598139961 20739085 24 18197790009854937024 21041028 32 18339080496434421836 21049683 118 17479134636927144041 22182313 1 17559967524124816318 23419403 2 17823131409573521132 283562 15 18198599126117710094 3380486 145 17911211108673592868 350125 39 18201986751877040936 484985 159 18041554733170804098 513202 73 18269846337062817766 621550 5 17750509766350021703 7097593 13 17981052130325663579 81228 2 18195219201256125524 > 533.2 9.01 4.68 2.2 12.98 5.09 -1.1 -8.33 5.31 -5.99 1.4 -2.6 -1 0.64 > 1176.927 > 289.5 > 2 5 10 $$$$