645877 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 5 5 6 7 7 9 10 10 10 11 11 11 12 13 14 4 6 8 6 11 16 8 9 12 8 12 7 9 15 10 17 18 19 13 20 21 22 14 23 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 1 1 1 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 -0.6463 1.6325 -2.4733 -0.4695 -2.6922 0.32 -0.098 -2.0165 -1.5761 -2.0596 2.7245 -1.7199 4.0096 5.0649 0.5564 1.8287 -2.6703 -1.2278 -2.6714 2.6811 2.6647 -1.9273 6.0009 0.7836 0.1459 -0.7792 2.1311 1.636 -0.2304 -1.5065 0.5044 -1.7205 -3.1495 -0.7917 2.5827 -0.089 0.483 -2.368 1.1424 -3.3248 -3.8582 -3.3206 -1.4184 -1.4515 3.6422 0.9905 0.0042 0.0177 -0.0085 0.007 -0.0074 0.009 0.0051 -0.0046 -0.0043 -0.0075 0.0236 -0.001 -0.0052 -0.0283 0.0092 0.0258 0.8831 -0.0099 -0.8981 0.9222 -0.8502 -0.0014 -0.0488 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DAF500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 27.3304 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.663 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18342736308852703896 11680986 33 18053089911784631937 12173636 292 18266456512395990124 12390115 104 18057061119729366985 13024252 1 14634870834009621861 13380535 76 18269551633106352206 15042514 8 18408891754152834355 15669948 3 18410003334712357162 16945 1 18410572881556054051 1741750 31 18270117894864446840 193761 8 18050286165850318625 20510252 161 18270965648040759953 20645477 56 18339084796087094436 20645477 70 16773523157998543518 20871998 184 18272655674680202751 20871998 22 17906732862280628235 21339142 51 18337385032361308853 21426921 1 18410857689749081342 21524375 3 17983283829422884565 2306618 200 18201728353131526826 23402539 116 18343012316172763663 23557571 272 18200887239911161188 23559900 14 18271525291913958798 2748010 2 18051962907997185191 3071541 12 17259625846445323133 3071541 250 17832428965934484271 54173680 148 18410293656941869882 573450 72 18261660520660126466 6333449 129 18412543189144470732 68521 5 18337954596596293759 7364860 26 17403176396630078443 81228 2 18410581707703401931 9709674 26 18343305830059070398 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 263.21 6.49 2.88 0.59 11.5 0.29 0 -0.27 0.05 -3.54 0.01 0.03 0.03 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 555.418 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 6 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 0.6 10 0.06 11 0.57 12 0.37 13 -0.2 14 -0.18 15 0.15 16 0.4 2 -0.87 22 0.15 23 0.18 3 -0.58 4 -0.71 5 -0.57 6 0.07 7 -0.14 8 0.31 9 0.37 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 14 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 4 1 3 5 8 cation 5 1 4 5 8 12 rings 6 1 3 6 7 8 9 rings 14 0 0 0 0 0 0 0 1 8