7361 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 3 7 4 13 4 5 8 9 6 10 7 11 12 1 1 1 1 1 2 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -0.2236 2.4574 0.2677 1.7077 -0.7353 -1.919 -1.555 2.011 1.9634 -0.6295 -2.9131 -2.0955 3.3976 1.0026 0.3228 -0.2636 -0.4114 -1.1624 -0.3994 0.9113 -1.4614 -0.029 -2.234 -0.7595 1.8465 0.1959 -0.2322 0.5278 -0.192 -0.4436 0.0875 0.2281 0.0243 -0.3854 -1.4368 0.1793 0.4501 0.0276 0.3143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.174 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.3 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18337950211355329579 16714656 1 18409175402113510103 20096714 4 18267870471237275095 21040471 1 18191595150742917565 23552423 10 18114472162565742222 29004967 10 18338526321114997371 369184 2 18261664935153081946 5460574 1 8935003659145884030 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 132.32 2.76 1.11 0.67 1.19 0.02 0 -0.18 -0.33 -0.33 0.01 0.1 0.01 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 269.665 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.6 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.28 10 0.15 11 0.15 12 0.15 13 0.4 2 -0.68 3 -0.04 4 0.46 5 -0.15 6 -0.15 7 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 2 acceptor 1 2 donor 5 1 3 5 6 7 rings 7 0 0 0 0 0 0 0 1 1