11583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 6 3 4 8 9 5 10 11 6 12 13 14 15 16 7 17 18 19 2 1 1 1 1 1 1 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 17 18 19 1.6739 -0.9009 -2.1968 0.3238 -3.4183 1.6284 2.8899 -0.88 -0.868 -2.2128 -2.2483 0.3212 0.3051 -3.4136 -4.3338 -3.4499 2.9372 2.9021 3.7615 -1.3264 -0.2323 0.5771 0.6796 -0.3271 -0.0972 0.7263 -0.8847 -0.8889 1.2416 1.2114 1.3057 1.3319 -0.9505 0.2726 -0.9853 1.3584 1.3427 0.066 -0.0049 -0.0227 -0.0097 -0.0267 0.0334 -0.0007 0.0313 -0.9046 0.8557 0.8621 -0.9023 -0.9257 0.8535 0.9333 0.0405 -0.8407 -0.8588 0.9335 0.0425 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002D3F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.0163 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17312819398695360781 12932764 1 17203317906145666777 14325111 11 18410856542839748005 14390081 3 18343581854078483064 23552333 60 18342738473136393810 23552423 10 18190183386323776819 29004967 10 18260270741408232456 3248919 1 17095814256235632901 5460574 1 9295290542882890597 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 138.19 5.13 1.01 0.6 1.99 0.17 0 -0.14 0.09 -0.38 0 0.02 -0.02 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 243.213 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 91.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 29 12 34 19 25 33 24 14 13 31 20 32 3 27 4 26 15 18 28 21 5 10 22 23 16 2 9 30 8 17 7 6 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 4 1 -0.57 4 0.06 6 0.45 7 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 1 acceptor 1 5 hydrophobe 7 0 0 0 0 0 0 0 1 3