4764 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 32 33 34 35 36 37 38 8 8 8 8 6 6 6 6 6 6 6 6 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 5 10 10 23 37 24 38 6 7 8 9 11 12 14 13 15 10 16 17 25 19 26 20 27 21 28 22 29 18 30 18 31 32 23 33 24 34 23 35 24 36 1 1 2 1 1 1 1 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 0.0681 0.1311 4.9074 -4.5714 0.0061 -0.1448 1.3275 -1.2286 -0.102 0.0514 -0.3364 1.6359 -1.4446 2.2267 -2.1399 -0.2222 -0.4597 -0.4004 2.8379 -2.5671 3.4287 -3.2623 3.7343 -3.4759 -0.3778 0.951 -0.7422 2.0446 -2.0108 -0.1874 -0.602 -0.4996 3.0708 -2.72 4.1198 -3.9673 5.4043 -4.5598 -0.6796 -2.6912 2.6214 3.1224 -0.186 -1.487 0.5706 0.7058 -2.548 -2.0407 -1.7366 1.6478 1.3655 0.185 0.8614 -3.8691 -3.0612 -4.1214 2.3365 2.1772 0.8736 1.6731 1.9494 2.331 -0.9351 1.9627 1.2764 -0.6456 0.3652 -4.6838 -3.2721 -5.1442 3.1733 2.6874 0.5617 1.7887 2.2202 3.4974 1.6817 2.8191 -0.3663 -0.3774 0.2942 -0.4384 0.1165 0.1129 0.4475 1.7969 -1.7913 0.9497 -1.0987 -0.8801 1.1596 0.0526 -2.2235 -1.3066 0.787 -1.2629 -1.0426 0.9953 -0.209 -0.216 -2.52 1.7325 -1.9222 -1.551 2.1165 0.7671 -3.28 -1.6594 1.4398 -2.2102 -1.8212 1.814 -1.0998 -1.2749 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000129C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5859 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.612 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17896624863287892886 11045515 52 17331953336175417086 11488393 25 18128273202711635703 11578080 2 17321590040016393993 12160290 23 18118668053329291953 12707595 3 17470739801835935091 12730499 353 18266752290178564953 12788726 201 18048865587804573066 13004483 165 17623001709369417142 13134695 92 17178525911540464437 133893 2 17832157029932627217 13681431 1 17619063928332389513 13911987 19 17618822091857612558 14817 1 12601773512100054659 14955137 171 18051963728273012354 15906896 17 18189621720607749242 16945 1 18125995203116799243 17980427 23 17833792059947796219 1813 80 16903298849889152566 20101258 96 17689727780098596720 20600515 1 16904694134571746846 21285901 2 17558834141910502559 21304303 282 17836884066659195220 21524375 3 18408318878255438400 22713019 5 17908964836351325575 23419403 2 17329207503443330275 23559900 14 17767114308007163861 238 59 18198352766350337229 298252 57 18343581819887263928 35225 105 18339075024651303449 3729539 64 17979944643381209950 394222 165 18263917744194801281 404807 78 17827046780278463439 484985 159 15122129402031986004 5845 1 10051366938963206913 6442390 28 18411709802596975985 6786 2 18269575908356181783 7364860 26 18049440336107145777 81228 2 17975969087737821057 9841814 1 17541380133828122561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 470.43 5.56 5.15 1.91 3.41 4.38 -0.55 -9.41 1.07 -2.59 0.96 -0.36 1.55 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1062.733 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 247.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.43 10 0.63 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 5 0.71 6 -0.14 7 -0.14 8 -0.14 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 9 10 rings 6 6 9 11 16 17 18 rings 6 7 12 14 19 21 23 rings 6 8 13 15 20 22 24 rings 24 0 0 0 0 0 0 0 1 3