14817 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 16 16 16 16 16 16 15 15 15 15 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 11 13 11 14 12 13 12 14 13 14 11 12 13 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 -0.6233 0.5632 -2.2624 2.2619 -0.5645 0.6249 -2.2864 1.0564 3.3959 -2.1655 -1.183 0.5465 1.7571 -1.1208 -1.874 -1.5151 0.1395 -0.1387 1.5155 1.8729 -3.1965 -0.4887 0.2135 3.4716 -1.6544 -0.2529 0.1108 1.7966 -1.3874 1.7921 0.8284 -0.8298 -1.7916 1.388 1.2134 -3.9444 2.3111 0.42 0.6279 -2.0411 1.1964 0.2171 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000039E100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.5473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 23.49 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11129358 1 16406691065512777308 14817 1 13773267979997282307 15881359 60 16030233518395482040 16945 1 13203022646988404431 20600515 1 7834819396795060932 2306618 200 10180362034161092907 23419403 2 15336899228620188956 23526113 38 16105490884781182604 298252 57 9091605996778739523 4175511 376 10627645859631322576 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 342.01 3.57 3.57 3.56 1.43 0.63 -3.71 0.37 2.42 -3.95 1.28 2.52 -1 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 507.206 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 254 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 14 1 -0.5 10 -0.68 11 1.42 12 1.42 13 1.42 14 1.42 2 -0.5 3 -0.5 4 -0.5 5 -0.5 6 -0.5 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 6 1 2 4 11 12 13 rings 6 1 3 5 11 12 14 rings 6 2 3 6 11 13 14 rings 6 4 5 6 12 13 14 rings 14 0 0 0 0 0 0 0 1 1