13387 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 5 7 7 7 6 4 6 7 4 5 8 9 10 11 6 12 13 14 15 16 2 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 1.0953 0.5109 -1.7866 -0.6992 -1.212 0.2782 1.8133 -2.7445 -1.9424 -0.7776 -0.6867 -1.4276 -1.5745 2.5965 1.8473 1.9668 -1.7042 0.5758 0.3643 1.347 -0.991 -0.7974 1.2054 0.579 0.3907 1.6553 2.2264 -1.2275 -1.7915 0.4539 1.9166 1.7321 0.0498 0.0065 0.2327 -0.1527 -0.1621 -0.0051 0.0309 -0.249 1.3186 -1.2002 0.4974 -1.2087 0.487 0.159 0.8604 -0.9148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000344B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 7.4873 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 16714656 1 18049164667894629332 20096714 4 18412548699518926745 21040471 1 18338800151013030212 23552423 10 18261677077268298814 29004967 10 18115036302319692969 5943 1 13817201814674776733 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 133.21 2.08 1.71 0.61 0.39 0.42 0 -0.48 -0.07 0.18 0.02 -0.04 -0.03 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 260.874 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 82.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 2 -0.66 4 0.3 5 0.06 6 0.57 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 5 2 3 4 5 6 rings 7 0 0 0 0 0 0 0 1 2