10461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 17 16 6 6 6 6 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 6 7 4 5 6 8 9 7 10 11 12 13 14 15 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 3.244 -3.2455 -0.004 1.3427 -1.3389 2.6523 -2.6506 1.4762 1.0506 -1.4729 -1.0475 2.549 3.4278 -2.55 -3.4238 0.8825 0.8774 0.3241 -0.8639 -0.8596 -0.1811 -0.1794 -1.4708 -1.5318 -1.4715 -1.5249 0.4226 -0.9315 0.4276 -0.9316 -0.6489 0.6524 -0.0002 0.2838 -0.2868 0.6518 -0.6522 -0.6182 1.1009 0.6118 -1.1064 1.5593 0.8335 -1.5579 -0.8362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000028DD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.6856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10149128 111 18410863161004776865 10857977 72 14345797149561252919 12932741 1 15697991972369411079 12932764 1 18410846664035224037 14325111 11 18411134736139821059 14390081 3 17846490443990098955 20211469 26 12107788536219772001 29004967 10 16660642921154423659 3248919 1 18410846664035451399 5460574 1 9943526344690002335 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 151.65 6.15 1.09 0.9 0 0.03 0 1.84 0.01 0.01 0 0 0.06 -0.71 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 235.266 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 108.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 23 3 21 14 6 19 8 5 22 18 2 10 20 4 7 15 12 11 16 13 17 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 7 1 -0.29 2 -0.29 3 -0.46 4 0.23 5 0.23 6 0.29 7 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 0 7 0 0 0 0 0 0 0 1 1