5363199 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 1 1 2 -1 4 1 1 1 2 3 4 4 5 6 6 7 8 8 8 9 9 9 6 7 4 7 5 8 6 10 11 9 12 13 14 15 16 17 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 4 2 8 5 6 -1 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.3215 3.083 -1.7186 2.131 0.9089 0.0699 -2.091 2.4361 -3.4978 0.0439 0.4171 1.9422 2.3161 3.5092 -3.9105 -3.5167 -4.1123 -0.8498 0.9854 1.0886 0.1779 0.2824 -0.8337 0.1698 -1.025 0.0044 -0.8941 -1.7835 -1.0211 -1.9409 -0.9782 -0.9378 0.0315 0.8261 0.3601 0.3696 -0.8322 0.1058 0.4468 -0.0274 -0.1153 -0.6808 0.3735 -1.1212 0.3898 -1.6541 -0.0993 -0.9115 0.0041 1.4658 -0.0055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D5FF00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.6517 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 10857977 72 17749395883919694641 11062470 55 11097858497304132795 12932764 1 18334575711406782791 14325111 11 18342739615544985611 14390081 3 18334853900822909933 15310529 11 17132115723527173805 3248919 1 17704066274680471175 5460574 1 10087641502764247779 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 157.65 5.36 1.07 0.75 0.59 0.03 -0.09 -0.65 0.2 -0.46 -0.08 0.07 -0.04 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 291.864 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 99.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 1 7 5 4 8 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.43 2 -0.63 3 -0.57 4 0.74 5 -0.45 6 0.53 7 0.66 8 0.1 9 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 2 anion 1 3 acceptor 9 0 0 0 1 1 0 0 1 1