5316905 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 31 8 7 7 6 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 1 1 1 -1 2 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 2 4 8 9 10 11 27 5 16 17 6 18 19 7 11 10 12 20 21 22 23 24 25 13 26 14 28 15 29 15 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 27 28 29 30 31 -3.9989 -3.4406 1.9768 -2.0635 -1.1837 0.2009 1.3215 -4.3032 -3.4188 2.4228 0.6355 1.5052 3.7036 2.7808 3.8616 -2.1443 -1.6779 -1.6432 -1.1185 -5.3156 -3.8775 -4.2959 -3.0416 -2.8079 -4.4526 0.1123 2.5565 0.6734 4.5456 2.9284 4.8437 -0.8065 0.2624 -2.0227 -0.0755 -0.3827 -0.7828 0.0823 0.5898 1.4489 -0.7207 -2.0703 1.4758 -0.1979 2.0129 1.187 -0.9477 0.7753 -1.1742 0.4882 0.7856 1.4673 -0.2824 1.1335 2.2335 1.7866 -3.0164 -2.8266 2.1344 -0.84 3.087 1.6254 0.5263 -0.1387 -0.1642 -0.5757 0.6445 0.3211 0.1768 -1.3318 0.7919 -0.1275 0.1056 0.2763 -0.3383 0.068 -0.2344 -1.2353 -1.1493 1.2507 1.3056 -0.9682 -1.8249 -1.9911 1.7669 0.3385 0.9127 0.1191 -0.3621 0.5097 -0.5739 0.143 -0.3924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051212900000007 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.4634 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334011688001427965 10980938 120 18411418388812468482 11031198 65 18409453595909344958 11471102 20 18410571773596773684 11543360 7 16056596611921698752 12654215 9 18408322181596777500 12730499 353 18333453127858199555 13380535 76 18409167744440275874 13705890 14 14979961384655806036 13922767 16 18410289220746789080 14251717 144 18412540994395057614 14415576 193 18410296912679905252 14897335 6 18340484560156684978 14911166 2 18340780299273504998 15219456 202 18261396662890216363 15442244 35 17981611467926278408 15775835 57 18342176699724391140 16945 1 18341345443839286730 18186145 218 18410579465540276853 20279233 1 17458345213266733851 20606313 2 18410572877450841436 20645477 70 18340482266744687839 21499 59 18411134779057774230 21524375 3 18335700593627812002 21639500 275 18411973672043687589 21730867 7 18333729096048299407 22289505 5 18264194829910179085 22854114 111 18410012139009906160 231179 274 17894622652070179484 23402539 116 18272363205088088276 23402655 69 18342737412042244077 23557571 272 17458347438212709261 23598291 2 17916023452167564783 25 1 18410014338365562026 2748010 2 18124610931532185642 3060560 45 18343018878808939062 3082319 5 17989200435021042269 4028521 119 18187919561124051957 4072396 5 18336530648219688690 474 4 18335702779571188125 4990 188 18060149738491602854 57096353 35 18131346419177907173 58051976 378 18272368689497841055 6333272 397 18336549433557334618 633830 44 18271817799659339821 77492 1 17632581513436921715 81539 233 18259983777732466190 84936 182 18059853999881536392 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.86 8.03 1.95 0.87 5.81 0.16 -0.11 -2.71 -1.36 -1.25 0.15 0.74 -0.12 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 618.848 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 7 8 12 6 5 11 4 9 10 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.75 10 -0.15 11 -0.3 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.02 26 0.15 27 0.27 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 4 0.26 5 0.18 6 -0.18 8 0.26 9 0.26 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 anion 1 3 cation 1 3 donor 5 3 6 7 10 11 rings 6 7 10 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1