9845 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 9 9 9 9 8 8 8 6 6 6 6 1 2 3 4 5 6 7 7 8 9 10 11 10 10 10 11 11 11 12 13 12 13 12 13 1 1 1 1 1 1 1 1 2 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 1.9004 3.1061 3.1088 -1.8965 -3.1052 -3.1123 -0.0002 1.3057 -1.3057 2.3151 -2.3157 1.1681 -1.1685 1.6438 0.1954 0.1906 1.6422 0.1898 0.1996 0.0985 -1.8235 -1.8237 0.3521 0.3515 -0.608 -0.6082 -0.0034 1.0912 -1.0887 0.0037 1.0917 -1.088 -0.0019 0.0019 -0.0032 -0.0002 -0.0003 0.0009 -0.0037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000267500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 13.8383 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.16 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 17240777189441147291 124424 183 17458890562069629800 12897270 3 18412543240589048431 12932764 1 18410576188469790918 13380535 21 18338815462571830214 13380535 76 18410848863058979782 14144814 61 18410291393546540770 14325111 11 18410855430126694247 14390081 3 18272367572594964057 15775835 57 18410581681732968996 16945 1 18410856559639802564 19973954 147 18410578378908406113 21040471 1 18410855451765307878 230 275 18412539907952928560 3248919 1 18131632322007229030 369184 2 16081084892035270291 6333449 129 18341611572402145431 8030462 33 18341611477812345927 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.28 5.07 1.46 0.84 0 0.25 0 -1.19 0 0 0 0 -0.06 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 421.557 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 118.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 13 1 -0.34 10 1.08 11 1.08 12 0.66 13 0.66 2 -0.34 3 -0.34 4 -0.34 5 -0.34 6 -0.34 7 -0.3 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 1 8 acceptor 1 9 acceptor 13 0 0 0 0 0 0 0 1 1