69013381 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 13 14 14 5 11 7 24 11 5 6 7 8 9 17 15 16 10 18 10 19 20 12 13 14 21 22 23 25 26 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 0.6261 -0.698 1.2346 -1.4338 -0.68 -2.7696 -0.8273 -1.2621 -3.3516 -2.5979 1.537 2.952 3.999 3.2714 0.1567 -1.4536 -3.3706 -0.6812 -4.3917 -3.0511 3.952 5.0108 3.8482 -0.2985 4.3082 2.5304 0.0258 -2.8346 0.9673 -0.6963 0.2593 -0.4402 -1.9989 1.4712 0.7718 1.7275 0.4377 0.1602 0.5693 -0.4203 -1.8577 -2.5176 -1.1752 2.2203 0.9713 2.6711 1.648 0.3364 0.0476 -3.6688 -0.6119 -0.7235 -0.7139 -0.4595 1.3277 0.2771 -0.404 0.5866 0.6833 -0.7758 0.2149 -0.4663 0.2655 -0.121 0.8725 -1.2872 1.1415 1.4176 1.1154 -1.3073 0.4554 -0.7559 1.0552 0.5239 1.8234 -0.1591 -1.5462 -2.0182 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D0F8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.1929 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18334014973667409117 12500047 106 18411696595693665222 13024252 1 13840259286959262877 13538477 17 17386010627675764858 13581323 91 18113900476548211216 14993402 34 17894353289143797957 15219456 202 18273498957444101580 15309172 13 18334297539560388889 15375358 24 18060414725336822680 15669948 3 18187933940426405166 15775835 57 18335419041214907811 16945 1 17967818258001884425 18186145 218 18200318710420903052 19049666 15 18200600181213227840 19422 9 16950568778738329344 20279233 1 18202002136058998220 20510252 161 18412829070874133169 20524608 308 18341895229153794159 20645464 45 18343014510463000312 20645476 183 17313118461484248042 20645477 56 18409729582107995584 20645477 70 17203334369182438094 20871998 184 18336556026643662471 21501502 16 18122905597186740320 23388829 49 16971669802766089189 23402539 116 18340757252294618743 23419403 2 17037314576850228219 23526113 38 17917988348113045298 23557571 272 18267312108968679284 23559900 14 18342463613184778950 257057 1 17475788127438415047 2748010 2 18117284653274762959 43471831 8 18114179692567836139 4663303 62 18053386492114038271 5706482 22 18335130969416454115 6333449 129 18409443713105122765 69090 78 18272083924602431895 7364860 26 17907575827048531999 77492 1 16877667867840235284 81228 2 18121490525732426763 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 270.51 5.92 1.94 1.06 3.89 1.3 -0.01 -1.68 -0.44 -1.35 0.19 0.65 -0.05 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 559.14 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 153.6 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 31 27 16 19 13 44 46 34 52 8 54 28 39 23 14 38 2 41 25 6 12 29 30 26 11 51 37 49 18 40 3 9 7 43 20 45 10 36 42 50 33 48 4 22 5 24 15 53 47 32 35 17 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.23 10 -0.15 11 0.71 12 -0.12 13 0.14 14 -0.3 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 24 0.4 25 0.15 26 0.15 3 -0.57 4 -0.14 5 0.08 6 -0.15 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 8 9 10 rings 14 0 0 0 0 0 0 0 1 1