448671 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 16 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 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 12 13 14 14 14 8 25 6 7 18 11 13 12 13 11 26 27 8 9 15 10 16 17 19 20 21 22 23 11 12 24 14 28 29 30 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 6 2 8 9 15 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 -5.6507 -1.5871 2.8061 2.6572 0.918 -2.9835 -0.6884 -3.8828 -3.2673 0.7552 1.5123 1.3679 3.3077 4.7355 -3.1368 -0.8568 -0.8406 -1.3846 -3.6325 -3.743 -2.8015 -4.3351 -2.9316 0.8464 -6.1022 1.519 -0.064 5.0016 4.923 5.3818 0.2721 0 0.9794 -1.4242 2.2717 0.0381 -0.0832 0.1933 -1.237 -0.1205 1.0088 -1.321 -0.2521 -0.3253 0.9093 0.738 -1.0021 0.8436 1.1113 -0.6467 -1.2245 -1.3686 -2.1331 -2.2672 0.4023 3.0786 2.3926 0.5394 -1.2299 -0.3402 0.6437 0.2817 0.1123 0.1983 -0.5113 -0.1651 -0.857 1.0679 -0.9598 -0.4308 -0.2691 -0.1858 0.3259 0.7492 -0.8161 -1.5651 -1.4337 0.8181 1.6115 1.758 -1.9505 -1.1591 -0.4245 -0.2851 1.8997 -0.3922 -0.2963 1.3651 1.3362 -0.1332 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D89F00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.8662 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.582 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408599275569605366 10354089 29 18342462538572510259 12236239 1 17988922279737605271 12251169 10 18413110558919855151 13705890 14 15357696370989930162 13760787 5 18187080684964274596 14252887 29 18338239271650752506 15048467 5 17346874572912056024 15375462 189 18113610162629318346 15501101 241 18187361060339901124 15527383 91 18334577940526444957 17041 49 18342742939844690249 19050596 39 18343021125039638219 200 152 18271511079371233175 20279233 1 17603587417846185211 20645477 70 18189884353758630999 20871998 22 18267306435137357974 231179 274 13542463146407531250 23402539 116 17988917861007581085 23557571 272 14404898137622440903 26918003 58 18187086157037452795 2748010 2 17979899529123587110 33382 64 15792005620129927096 42 15 18186243922545909713 5104073 3 18339919436807426851 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.04 10.03 1.42 0.94 7.4 0.33 -0.02 -0.36 -3.66 -0.64 0.29 0.45 -0.02 -0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 534.284 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 32 36 28 16 38 20 7 18 31 34 39 35 26 21 12 17 14 1 23 19 22 37 4 6 33 24 13 30 29 2 5 15 27 25 9 8 11 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.41 10 -0.14 11 0.41 12 0.16 13 0.48 14 0.14 18 0.36 2 -0.9 24 0.15 25 0.18 26 0.4 27 0.4 3 -0.62 4 -0.62 5 -0.9 6 0.27 7 0.41 8 0.23 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 2 donor 1 5 donor 3 3 4 13 cation 3 3 5 11 cation 6 3 4 10 11 12 13 rings 14 1 0 1 0 0 0 0 1 3