31215 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 15 8 8 8 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 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 2 3 4 5 6 7 8 11 12 9 13 14 10 15 16 17 18 19 20 21 22 23 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0586 -0.9458 -0.3673 1.4033 -0.8842 -1.729 2.5712 -1.8804 -1.9462 3.7197 0.121 -1.1323 -2.3975 -1.986 2.4148 2.8278 -1.8611 -2.8947 -1.6588 -2.9862 -1.296 -1.6935 4.638 3.8971 3.4874 -0.0065 0.9766 -1.402 0.2845 2.3544 -1.7839 -0.4153 3.1166 -3.0987 -0.0256 2.7532 2.4958 -1.0356 -1.9074 -1.4993 -0.1582 4.1838 2.737 2.9883 -3.4256 -3.8765 -3.0048 -0.5461 1.054 -0.2668 -0.7853 0.0258 -0.0748 0.0751 -0.3147 -0.2103 -0.3312 0.5328 0.5079 0.5747 -0.1285 -1.3743 0.2329 -1.27 -0.2622 -1.3667 0.2947 0.371 1.5975 0.4207 0.0938 1.5693 0.2885 0.5299 1.6173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000079EF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.4035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17545603353172969356 136203 1 18410573989451693513 17841504 4 17760088814678004723 19021347 4 18194683657272209257 20711985 344 18339907281960340282 21524375 3 17840010858790902476 305870 269 17617936933362165988 58734985 188 17762336220634079450 58734987 43 17762626491793626110 7364860 26 17330279879425414983 81228 2 18410575088984426501 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 192.04 4.21 3.85 0.8 5.36 0.67 -0.03 -0.72 1 -5.14 0.84 0.04 0.02 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 328.214 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 129.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 11 17 13 16 19 2 14 18 20 6 3 12 9 8 10 4 15 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 0.3 2 -0.38 3 -0.38 4 -0.38 5 0.28 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 10 0 0 0 0 0 0 0 1 1