67013843 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 9 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 10 11 12 12 12 13 15 16 16 17 18 18 20 20 20 21 21 22 22 23 23 24 24 24 25 26 26 27 27 28 18 47 12 19 32 11 14 6 17 24 14 15 19 19 25 11 13 15 13 14 17 16 18 20 29 30 21 22 23 31 33 34 35 36 37 25 38 26 39 27 40 41 42 43 44 28 45 28 46 1 1 1 1 1 1 2 1 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 12 3 18 20 29 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 -2.6746 -4.4924 -3.3267 2.4557 5.2003 4.6775 -1.1685 -2.77 1.0198 3.173 1.2863 -3.0519 1.9994 3.4239 -0.2829 0.2561 4.3376 -3.1634 -2.375 -4.0351 -0.5632 0.1269 -0.6047 6.5697 -1.8354 -0.8633 -1.5948 -1.7241 -2.0434 1.8559 4.6268 -4.2507 -2.9396 -2.4817 -5.0772 -3.8685 -3.9142 0.1571 0.7903 -0.5135 6.823 6.6696 7.2155 -2.1477 -0.9643 -2.265 -4.5269 4.6682 -0.8137 -2.2077 1.1583 -0.9329 0.2585 -1.3356 -1.3119 -0.4727 -1.0405 0.7555 -2.5592 -1.4653 0.2039 -0.7454 1.7742 -1.7527 -1.3188 -1.5869 -3.6375 -0.4127 2.7396 1.7866 -1.239 -0.7226 3.717 2.764 3.7292 -2.9804 -2.421 -2.7361 -2.3478 -1.5684 -0.5265 -3.3148 -3.918 -4.539 0.0608 2.7444 1.0436 -2.2371 -1.2029 -0.4937 -0.4986 4.4686 2.7736 -0.0313 0.3871 2.0593 -0.1196 0.5829 0.5925 0.9516 -0.4147 -2.2152 -0.6625 -0.1666 -0.0101 1.2385 -0.7709 0.4876 -1.2441 0.0941 -0.0826 2.1216 -0.9574 1.675 -2.5537 -0.9045 1.1916 0.9328 -2.9895 -0.8057 1.2906 0.2918 1.3353 -1.2556 -0.4287 -0.5122 3.1641 1.8035 1.571 2.7204 1.0633 -3.2093 -1.7661 1.9803 0.5673 2.0205 0.4617 -4.0038 -1.5829 2.145 2.6357 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE8CD300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.9749 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 533.2 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1176.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 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 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 1 0 1 0 0 0 0 1 3