643835 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 2 3 7 8 4 9 10 11 12 13 5 14 6 15 16 17 18 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 4 2 14 5 6 15 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 1.4454 0.474 2.7334 -0.8064 -1.889 -1.9574 1.6846 0.9853 0.2966 0.9286 3.4158 2.5333 3.2408 -0.8422 -2.7772 -2.421 -2.5855 -0.9891 0.0219 0.4896 -0.5173 0.9956 0.2305 -1.2203 0.8536 -0.7638 -0.3039 1.311 -0.8417 -1.3759 0.251 2.0417 0.6822 -1.7634 -1.3635 -1.6919 0.5145 -0.5696 -0.0884 0.0286 0.2299 -0.1151 1.1884 1.1257 -1.3036 -1.1382 0.7035 -0.7373 -0.6805 0.3209 0.6628 0.7156 -0.9997 -0.2943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009D2FB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.6921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932741 1 18201987816337651752 139733 1 10303821985743921697 16714656 1 18334860476307031351 23552423 10 18187366566361217694 29004967 10 17203611462949699250 5460574 1 10015859882002918088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 123.48 3.59 1.12 0.73 1.46 0.14 0.01 1.15 -0.11 -0.49 0.05 0.07 -0.03 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 213.012 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 2012.02.08 1 8 5 7 9 3 4 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 14 0.15 15 0.15 2 0.14 4 -0.29 5 -0.29 6 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 hydrophobe 1 6 hydrophobe 6 0 0 0 1 1 0 0 1 1