10257 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 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 13 13 13 14 14 14 15 12 31 7 13 14 8 9 21 5 7 16 17 6 9 8 10 18 19 11 20 12 22 15 23 15 24 25 26 27 28 29 30 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 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 27 28 29 30 31 2.6626 -3.8639 1.3468 -1.6724 -0.3299 0.8317 -2.5544 1.8692 0.0184 1.1009 3.1677 2.3949 -4.6605 -3.7221 3.411 -2.1768 -1.5257 -2.6818 -2.033 -0.5582 1.869 0.3107 3.9593 -4.7877 -4.2022 -5.6666 -4.696 -3.0436 -3.3885 4.4116 1.8493 2.9208 0.2745 -2.399 -0.5574 -1.0462 -0.2523 -0.2332 -1.1253 -2.3613 1.1295 -0.6839 1.5856 0.6156 1.4413 0.6912 -1.3072 0.3213 -1.1483 0.4887 -3.2741 -3.2397 1.8303 -1.3795 -0.261 1.4163 0.9356 1.9221 2.1964 1.1605 1.061 3.3958 0.0388 -0.0399 -0.1229 0.7852 0.4118 0.1988 -0.4347 -0.1351 0.2063 0.2584 -0.4135 -0.0176 -1.2195 0.8323 -0.3483 1.4094 1.4224 -1.0278 -1.0787 0.2637 -0.3278 0.5143 -0.671 -1.8645 -1.8115 -0.9261 0.9871 0.4184 1.836 -0.56 0.2816 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000281100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.9582 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.538 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18336550541674675699 10980938 120 18338797814703763035 11471102 20 18410009901437518062 11796584 16 14548467855644839196 12654215 9 18335423443841287494 12730499 353 18261115149912953715 13922767 16 18409445886622279730 14250199 8 18339921524615180165 14251717 144 18411978027351502863 14415576 193 18410577283855217621 14911166 2 18339935856984357166 15279308 100 18265343974406347900 15442244 35 17909272381905772473 16945 1 18341066172049066562 17134986 127 18337669818916079710 18186145 218 18412832382208989357 20606313 2 18410010996728135422 20645477 70 18340202973827647823 21499 59 18410570729935551503 21524375 3 18334573581150483315 21639500 275 18410004416927772415 22096605 113 18410290320195145723 22289505 5 18191293880578743557 22892500 29 18335415746858953814 231179 274 17894624834008381437 23402655 69 18342173332865767357 23559900 14 18200606916603305980 23598291 2 17843402878301471863 25 1 18408890615696051562 2748010 2 18124050171822337122 3060560 45 18341891861925853774 4072396 5 18263629711435947642 43658 37 18268420403429938169 474 4 18409447003256007713 7832392 63 17837215878937607553 84936 182 18130785689411679768 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 292.86 7.32 2.43 0.85 7.64 0.2 0.06 3.63 1.71 -1.85 -0.18 0.7 0.08 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 621.177 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 8 9 3 10 5 2 4 7 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 1 -0.53 10 -0.15 11 -0.15 12 0.08 13 0.27 14 0.27 15 -0.15 2 -0.81 20 0.15 21 0.27 22 0.15 23 0.15 3 0.03 30 0.15 31 0.45 4 0.18 5 -0.18 7 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 6 1 1 donor 1 2 cation 1 3 cation 1 3 donor 5 3 5 6 8 9 rings 6 6 8 10 11 12 15 rings 15 0 0 0 0 0 0 0 1 8