3758 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 12 12 12 13 13 13 15 15 15 16 11 14 7 9 11 11 14 15 10 16 26 9 16 8 17 18 12 13 19 10 14 20 21 22 23 24 25 27 28 29 30 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 30 0.7497 -3.2753 0.6734 -1.2702 -1.8313 0.2973 2.0594 3.0302 -0.1029 -1.4077 0.1075 2.9514 2.7417 -2.1034 -1.8503 -0.7696 2.1545 2.3227 4.0471 3.7389 3.1186 2.0021 1.7958 2.7438 3.5286 -2.7519 -2.8933 -1.2625 -1.7859 -0.8411 -2.4962 -0.4174 -0.1704 -1.4852 2.1553 2.2591 -0.0212 0.0412 0.9558 0.8637 -1.4581 -1.2526 1.2421 -0.3632 -2.8115 2.9586 0.8751 -0.8723 0.1423 -1.257 -2.1302 -1.363 1.1482 2.1756 1.3301 2.4643 -2.7697 -3.3523 -3.3564 4.0367 -0.6046 0.6303 -0.5851 0.0149 0.1809 -0.4738 -1.0112 0.1734 -0.3489 0.0523 -0.4093 0.9845 1.0771 0.2688 0.197 -0.1465 -1.6361 -1.6513 -0.225 1.7474 0.3524 1.5169 1.6182 0.5062 1.8355 0.464 0.5189 0.9457 -0.7502 -0.1255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000EAE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.6505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.635 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18338521961786352519 12382932 28 18196649811901778408 12423570 1 11092286107565218894 13140716 1 18195255635632028443 13172582 1 18339370767662319059 13380535 76 17977656511790281533 15076042 46 18335974264796521970 15852999 172 17536856798419903549 16945 1 18411144627491572055 17804303 29 18267304231993364046 193761 8 17761218717578328039 20510252 161 18270684168938127344 20559304 39 17689722277828336911 20645477 70 17403743744941949095 20871998 184 18410855421521117356 21501502 16 18122626046154716886 21650355 55 18264753515034486562 22445834 79 18041551439273493522 2334 1 17835249213386050975 23388829 49 17407947147386105462 23402539 116 18341598305427445015 23419403 2 17470405949015703509 23463225 33 18335423490700799338 2748010 2 18196943385759163919 2897 32 16680909475907239485 5255222 1 17255132142438479109 58807428 26 17976255742587451067 7364860 26 17476649049042103053 81228 2 18411145727119224705 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 297.61 4.2 3.16 0.9 1.46 0.39 0.03 -0.85 1.37 -1.39 -0.11 0.46 -0.05 0.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 631.004 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 -0.57 10 -0.24 11 0.69 14 0.71 15 0.3 16 0.04 2 -0.57 26 0.27 3 -0.42 30 0.15 4 -0.42 5 0.03 6 -0.57 7 0.3 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 5 donor 3 5 6 16 cation 3 8 12 13 hydrophobe 5 5 6 9 10 16 rings 6 3 4 9 10 11 14 rings 16 0 0 0 0 0 0 0 1 3