49 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 16 8 5 6 7 9 10 11 12 13 14 15 8 2 1 1 2 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 -0.0903 -2.3604 -1.4176 1.2285 2.3235 1.7068 -0.0392 -1.3513 1.0119 3.2169 1.981 2.6135 2.6093 1.931 0.936 -3.2367 1.6083 0.547 -1.4371 -0.3575 0.5553 -1.066 0.4346 -0.2846 -1.1018 -0.0206 1.0792 1.3155 -1.6537 -0.3471 -1.745 0.119 0.3747 0.1808 -0.4835 -0.2407 -0.7843 1.0251 0.0352 -0.1073 -1.0157 -1.0477 -1.6833 -0.0505 0.8284 1.8209 1.4051 0.0752 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000003100000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.6491 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 15310529 11 17603588508466970693 16714656 1 18200605721394031149 18185500 45 18335134284904437634 21040471 1 18128818547245197385 23211744 25 17902522806440454388 23552333 60 18187365385440422816 23552423 10 18261112937403532886 24536 1 18129376012604470700 29004967 10 16805329881046546292 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 147.03 2.95 1.34 0.86 0.17 0.02 0.04 0.05 -0.24 -0.05 0.14 -0.3 0.1 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 278.475 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 3 4 1 5 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 7 1 -0.57 16 0.5 2 -0.65 3 -0.57 4 0.06 7 0.51 8 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 8 anion 3 4 5 6 hydrophobe 8 0 0 0 0 0 0 0 1 2