12020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 6 6 3 14 3 4 7 8 5 9 10 11 12 6 13 15 16 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 2 5 9 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 -0.3439 1.4124 -0.0226 1.8882 -1.0352 -1.8988 1.5062 2.0848 -0.087 2.9386 1.8052 1.3109 -1.0701 -0.2182 -2.6107 -1.9112 1.8802 0.2497 0.5128 -1.1699 -0.3269 -1.146 0.4686 0.957 0.3648 -1.2751 -1.4153 -1.9033 -0.2535 2.0493 -1.7242 -1.255 -0.0373 0.1775 -0.2942 -0.0919 0.4283 -0.1825 1.2493 -0.3246 -1.3781 0.1983 -1.1554 0.479 1.5127 0.9124 0.3964 -1.2612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00002EF400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 2.7874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 139733 1 9583526412097346362 16714656 1 18120383055229245933 18185500 45 18269556211546855343 20096714 4 17474676525424569901 21040471 1 17617094707502470024 23552449 11 18046889748271879507 29004967 10 18264207078892805531 5943 1 13342700566653476313 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 117.61 2.41 1.58 0.66 0.04 0.5 0.01 -1.27 -0.03 -0.02 -0.09 -0.03 -0.03 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 205.929 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 78.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 4 5 7 2 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 8 1 -0.68 13 0.15 14 0.4 15 0.15 16 0.15 3 0.42 5 -0.29 6 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 1 donor 1 4 hydrophobe 1 6 hydrophobe 6 1 0 1 0 0 0 0 1 1