439250 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 9 9 9 10 10 2 3 7 11 4 12 13 6 14 15 5 16 17 6 8 18 9 10 19 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 3 7 11 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 -0.724 -0.0274 -0.032 1.4516 2.1489 1.4667 -2.1831 3.6471 -3.1354 -2.6124 -0.6128 -0.0914 -0.518 -0.3527 -0.3164 1.957 1.5385 2.0042 4.0839 4.0538 3.9736 -2.9808 -2.9794 -4.181 -3.6726 -1.9292 -0.0474 -1.2095 1.2813 -1.2966 0.0396 1.1971 0.0049 0.0028 -0.1676 0.1954 -0.2112 -1.0884 -2.1616 2.0466 1.6486 -1.9638 -1.7568 2.1418 1.0063 -0.5051 -0.5367 -1.1396 0.6188 -0.1182 0.2312 0.3175 0.3364 -0.3806 -0.0117 0.0096 0.042 0.0157 -0.003 0.1078 1.143 -1.2592 1.4181 -1.4702 -0.1423 0.7068 -1.005 -0.699 1.0018 0.0206 0.1455 -0.7726 1.0028 1.6227 1.8886 0.8212 -1.4883 -2.0924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B3D200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 8.992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18411982459768178288 10857977 72 17458630051007567563 12032990 46 18337117786991298114 12138202 97 17313368025159846295 124424 183 17676753302044954650 12897270 3 18410286995473733820 12932764 1 17967529099080865355 14325111 11 18412262869482353176 14993402 34 18130780174731193478 15310529 11 17095239233039387304 15775835 57 17418380172835655331 16945 1 18412542115460591060 17844478 74 17967822647537712061 19026448 4 16588021312364508918 19026448 5 16056878035632848588 20201158 50 18260264127237711371 21040471 1 18268428125743953260 23235685 24 18341894103908889610 23402655 69 18195225756003954205 2748010 2 18124030122756503708 29004967 10 18334861601678153313 5084963 1 18262516025946284227 528886 8 18342171163564339467 63268167 104 18342733005331756795 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 5.03 1.25 0.93 0.52 0.01 0.05 0.03 -0.45 0.43 0.06 -0.83 0.01 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 404.033 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 0.14 10 -0.3 18 0.15 25 0.15 26 0.15 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.28 8 0.14 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 1 2 3 4 5 6 rings 10 1 1 0 0 0 0 0 1 1