6432173 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 8 8 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 2 3 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 4 13 13 5 6 9 10 5 7 11 12 8 14 15 8 16 17 18 19 20 21 22 23 24 25 26 27 28 13 29 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 1 5 7 11 1 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 1.9018 3.3322 -1.5017 0.4937 -0.0129 -2.2775 -0.1447 -1.5695 -1.9328 -1.8731 0.3796 0.989 2.2158 -3.2886 -2.4231 -0.1635 0.4789 -2.1625 -1.5239 -1.4279 -3.0128 -1.6994 -1.421 -1.5444 -2.9578 0.8289 -0.6538 0.933 0.9422 0.7982 -0.9517 -0.7492 0.9177 -0.4714 0.5746 1.8828 1.4983 -1.3373 -1.7635 1.4204 -1.3077 -0.5111 0.3576 1.1225 2.8957 1.9681 2.4084 1.004 -2.2895 -1.5238 -0.6611 -2.7455 -1.423 -1.9157 0.7084 1.5957 2.359 -2.3608 -0.0221 0.406 -0.1092 -0.3009 -0.1119 0.1449 0.7107 1.1394 -1.4639 0.9951 -1.7432 0.1608 0.1942 0.5127 -0.7942 0.2874 1.6108 1.2878 2.1178 -1.6653 -1.485 -2.2935 0.814 1.9836 1.0416 -2.446 -2.052 -1.866 0.3782 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006225AD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.9845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.421 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 11340830316029209133 13024252 1 14563105645408077288 13839132 238 16914547532061154568 13898156 1 18194428729483353461 14128692 85 18189060943944683422 14761567 1 17760373583635707519 15001771 113 18261966244146379666 15076042 46 18271539584488882249 16945 1 18194133931539020640 18185500 45 18340771523995929457 20082192 1 16953364982963167789 20653091 64 17969229012892830978 207724 885 18041003907756454489 20871998 184 18131356267316331647 23402539 116 17417514823210245381 23419403 2 16900386024253730073 23552423 10 18115879670360744302 241688 4 18186796984967871896 2748010 2 18340485672410692356 369184 2 17274811433380434018 5084963 1 17533775176554121827 528886 8 17822278055532643349 53812654 25 18202285814248482129 53812654 72 17895205414876483779 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 255.8 3.32 2.03 1.27 1.58 0.27 -0.47 -1.26 0.47 -0.48 0.22 -0.44 0.19 -0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 540.448 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 146 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 -0.43 12 -0.14 13 0.71 2 -0.57 29 0.15 3 0.14 4 0.42 5 -0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 3 3 9 10 hydrophobe 5 1 4 5 12 13 rings 6 3 4 5 6 7 8 rings 13 1 1 0 0 0 0 0 1 1