1112 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 2 3 4 4 4 4 5 5 5 7 6 13 6 7 5 6 8 9 7 10 11 12 1 1 2 2 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 -2.3144 -1.9605 2.6719 -0.0541 0.8647 -1.5193 2.3118 0.1275 0.143 0.678 0.7038 3.0468 -3.2663 -1.1245 1.1181 -0.7789 -0.4005 0.8148 -0.0226 0.3936 -0.9784 -1.0451 1.4141 1.4539 1.2151 -0.8878 -0.0232 0.0092 0.0105 0.0318 -0.0082 0.0023 -0.0223 0.9455 -0.833 -0.9057 0.8664 -0.0617 -0.0378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000045800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 3.4123 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.356 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 14390081 3 18341891930750727680 16714656 1 18334295331667708269 20096714 4 18408603660330508713 23552423 10 18259988171383620798 29004967 10 16917073260825736448 5460574 1 9295296036161821472 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 126.45 3.84 1.09 0.57 0.75 0.03 0 -0.57 -0.02 -0.27 0 0.03 0.01 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 232.497 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 79.2 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 8 28 3 20 12 2 27 15 11 10 24 26 5 16 9 22 23 6 4 17 18 7 19 25 21 13 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.65 12 0.06 13 0.5 2 -0.57 3 -0.57 4 0.06 5 0.06 6 0.66 7 0.45 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 4 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 1 2 6 anion 7 0 0 0 0 0 0 0 1 2