14090 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 9 10 4 5 9 6 11 7 12 8 13 8 14 15 10 16 2 2 2 1 1 1 1 2 1 2 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 1.8354 3.1996 -0.0846 -0.55 -0.987 -1.9179 -2.3549 -2.8203 1.3414 2.3384 0.1224 -0.6461 -2.2808 -3.0579 -3.8854 2.23 -1.5784 0.8441 -0.1755 1.1376 -1.2281 1.398 -0.9678 0.3454 -0.4472 0.6718 1.9827 -2.2586 2.4204 -1.7873 0.5481 1.2654 0.101 -0.5222 0.0722 0.1417 -0.0794 0.0598 -0.1616 -0.092 0.1581 0.3224 0.2556 -0.1358 0.1129 -0.2797 -0.1562 1.2439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000370A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.6665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.226 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339631364818782937 12897270 3 18412824724261279556 12932764 1 17632287995240057035 13380535 21 18340219517461085274 14325111 11 18410573946718447489 14390081 3 18341609334618572296 15775835 57 18410299081485571217 16945 1 18340480170641956329 19973954 147 18339361851178369728 20653085 51 18195256520289815729 20871998 184 18129666429904039079 21040471 1 18340762650451058233 23552423 10 18263360308931895171 2748010 2 18339079281153693343 3248919 1 18336816524693910555 369184 2 16081361964522932977 5084963 1 18127965304710296675 7364860 26 18271240509285143386 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 194.06 4.34 1.53 0.64 1.49 0.11 0 -0.64 0.38 -0.16 -0.01 0.06 -0.03 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 405.725 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 109.5 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 2 5 1 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.51 11 0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.06 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.48 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 3 1 1 acceptor 1 2 acceptor 6 3 4 5 6 7 8 rings 10 0 0 0 0 0 0 0 1 1