14498 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 3 4 4 4 5 5 6 6 6 7 7 7 2 3 6 8 4 7 9 5 10 11 5 12 13 14 15 16 17 18 19 20 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 6 3 8 2 1 2 1 4 7 9 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 0.7315 -0.0168 -0.1146 -1.4752 -1.5479 2.1926 0.2304 0.6887 0.2428 0.2098 -0.0399 -1.7244 -2.1879 -2.2075 -1.952 2.7489 2.3112 2.6548 1.2667 -0.414 0.0283 -0.4665 0.876 -1.3527 0.4158 -0.8358 -0.4044 1.7675 -0.8897 1.4463 -1.2729 -2.4078 0.1476 1.1826 -1.5867 -0.5941 0.2838 -0.074 -1.3937 2.1195 2.6525 1.2483 -0.4585 -0.477 0.4595 -0.5471 0.3256 -0.0426 0.74 -1.4723 -1.3767 1.5038 0.176 -1.5815 -0.2276 -0.1217 1.3152 -0.6871 0.9943 -0.1266 0.7617 0.7021 1.6822 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000038A200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.6531 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 10202057782135704141 137420 1 12367897154170501727 20096714 4 16972240964580961748 21040471 1 17973444295533994213 23552423 10 17896327926202225694 29004967 10 18131918156344291550 5943 1 15889926742282461197 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 144.06 2.04 1.61 0.85 0.57 0.43 0.02 -0.46 -0.12 -0.05 0.4 -0.05 0.12 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 275.752 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 87.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 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 1 5 1 2 3 4 5 rings 7 2 2 0 0 0 0 0 1 1