137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 8 8 7 9 18 9 8 16 17 6 7 10 11 9 12 13 8 14 15 2 1 1 2 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 -1.6165 3.4256 2.6632 -3.8695 -0.0608 1.0704 -1.4491 -2.6039 2.4406 0.0241 0.0136 0.9816 1.0034 -2.5495 -2.524 -3.9332 -3.9093 4.3174 1.3592 0.8315 -1.307 -0.1251 -0.4875 0.5375 0.1405 -0.8445 -0.1045 -1.1358 -1.1182 1.1817 1.1651 -1.4663 -1.4808 0.4897 0.4762 0.423 -0.0077 0.0239 0.0032 0.026 -0.0242 -0.0203 -0.0072 0.0015 0.0049 0.8556 -0.9176 0.862 -0.9163 -0.8966 0.8874 -0.7843 0.8479 0.0374 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000008900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 5.8708 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17967531294072754743 12932764 1 17346587578285217012 14325111 11 18410856542465195141 14390081 3 18412261740143428648 15310529 11 18343579633701372518 20645477 70 18340764849564601959 23552423 10 18261114011139952194 3248919 1 17022913336747480840 5460574 1 9295291642352216430 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 162.63 5.97 1.12 0.57 0.58 0.01 0 -0.34 -0.07 -0.18 0 0.01 -0.01 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 303.245 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 101 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 35 21 37 39 24 30 28 8 23 41 42 3 26 29 4 31 9 19 12 40 5 38 34 32 6 27 13 14 2 36 18 17 33 22 7 10 16 25 11 15 20 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 -0.57 16 0.36 17 0.36 18 0.5 2 -0.65 3 -0.57 4 -0.99 5 0.06 6 0.06 7 0.45 8 0.33 9 0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 9 anion 9 0 0 0 0 0 0 0 1 4