78378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 7 7 7 6 6 6 1 1 1 1 1 1 1 1 1 3 1 4 -1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 2 5 6 7 3 4 8 9 10 11 12 13 14 15 16 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 -1 1 3 -1 4 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.8701 0.525 1.6188 2.6103 -0.7332 -2.3768 -0.774 -0.6806 -1.6023 0.1592 -2.4168 -3.29 -2.3882 -0.749 0.1217 -1.6424 0.0306 -0.3999 -0.1576 0.074 -0.9657 -0.4295 1.8481 -2.0367 -0.8001 -0.6958 0.1161 -0.1982 -1.4995 2.4242 2.1022 2.1835 -0.0488 0.9077 0.366 -0.1512 -1.6076 0.9246 -0.3907 -1.3886 -2.2519 -2.1806 1.8724 0.3677 1.1541 0.5395 -0.9658 -0.9661 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001322A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 1.4025 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 12932764 1 18201988924940166466 14128692 85 16300382576437298115 15310529 11 18410860919490725878 16714656 1 18201719556790434773 24536 1 17678995154735559538 29004967 10 18187649140912833939 5943 1 12916472032656927909 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.33 2.77 1.33 1.27 1.51 0.28 -0.13 -0.1 0.75 -0.42 -0.67 -0.42 -0.17 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 251.04 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 0.64 2 -0.72 3 0.69 4 -0.37 5 -0.08 6 -0.08 7 -0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 0 7 0 0 0 1 0 1 0 1 1