54418487 1 2 3 4 5 6 7 8 9 10 11 12 8 8 8 8 6 6 6 6 1 1 1 1 9 2 1 1 2 2 3 4 5 5 5 6 6 7 11 8 12 7 8 6 7 9 8 10 1 1 1 1 2 2 2 1 1 1 1 5 7 9 6 8 10 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 2.7812 -2.787 2.2206 -2.2391 0.5334 -0.5029 1.9068 -1.913 0.3985 -0.3453 3.7129 -3.7186 -0.9528 0.976 1.2587 -1.2323 -0.4617 0.3858 0.0803 -0.054 -1.5376 1.4609 -0.6456 0.6685 0.0002 0.0003 0.0002 0.0002 -0.0004 -0.0004 0 -0.0001 -0.0003 -0.0005 0.0007 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033E5C3700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.5684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.561 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12932764 1 17458337520410536003 14325111 11 18410574002368250082 14390081 3 18412823620396889625 19973954 147 18410294734999877057 21040471 1 18338517568293271430 23552423 10 18261111889294193678 29004967 10 16702306753999631538 3248919 1 18411691106150447991 5460574 1 9223237346680386243 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 141.16 4.36 1.14 0.56 0.06 0.01 0 0.04 0 -0.01 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 272.217 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 85.2 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 12 1 -0.65 10 0.15 11 0.5 12 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.14 6 -0.14 7 0.71 8 0.71 9 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion 8 0 0 0 1 0 1 1 1 1