12998164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 13 27 13 9 10 8 23 24 6 7 9 16 8 17 18 10 11 13 19 20 12 14 21 15 22 15 25 26 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 5 6 7 9 16 3 1 8 4 6 13 19 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 -3.4906 -4.521 1.4676 -2.7501 0.0516 -1.1003 1.3897 -2.456 0.2886 2.1667 1.8876 3.4683 -3.5853 3.1998 3.9836 -0.0962 -1.1344 -0.9319 -2.4707 -0.4891 1.2842 4.0765 -2.7884 -3.6684 3.6216 5.0025 -4.2446 0.0497 0.902 -2.014 -0.0864 -0.2973 0.2989 0.2581 -0.3128 -1.7504 -0.7932 1.5435 -0.5761 0.2885 1.7702 0.7193 -0.2499 1.3869 0.1589 -1.3919 -2.514 2.3539 -1.3847 0.9134 -0.4642 2.7697 0.9181 0.4348 1.8464 0.014 0.17 -1.7129 -0.7081 0.0788 -0.3434 -0.298 -0.3094 0.1578 -0.4445 0.5765 0.514 -0.024 0.4828 -1.7916 -0.0724 1.1558 -0.1134 -0.449 -0.8378 0.9672 -1.9067 -1.9424 -0.0894 0.8042 2.3418 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00C6561400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 34.4808 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334571343746497420 10465860 228 18201447917309982946 10498660 4 15338565916812611761 10980938 120 18408878551607482454 11471102 20 18409725145121617564 11471102 22 18187367605832954674 11543360 7 15266774545953526600 11769659 78 11097840900648917958 12236239 1 17918268753379122607 12251169 10 18259704514341932266 12390115 104 17832718146705516316 12500047 106 15647596888050479047 13581323 91 15357697500207567947 13583140 156 16299204934996020012 13922767 16 18410007732626817504 14289901 80 16081088190443709060 15219456 202 17968087595290299029 15309172 13 18408600383333778454 15375358 24 17967810523045326661 15653759 3 16950279598511226781 15775835 57 18059856185655522201 15906896 17 17913765295850397830 16945 1 18408598141709042102 1813 80 17556312656995653750 18186145 218 18413669132233043252 19049666 15 17387681709446203431 200 152 18340757239567959463 20157964 124 18268425734259910229 20279233 1 17458063751190807763 204376 136 18337391646779762518 20645477 70 18263350426291340103 21524375 3 18271803583428405238 21730867 7 18261115157695584738 22854114 111 18409167714095754420 22854114 59 18334576854084082025 23048698 100 18202003192541890251 23184049 59 18335136501366012268 23402539 116 16630519648828899892 23557571 272 15123217896794047651 23559900 14 16226318206364884274 26918003 58 17967531268213559769 276578 36 18341335565176999090 2838139 119 15768346496807443976 474 4 18341612650275367560 633830 44 18272938249500649340 7364860 26 18130230337545438126 77492 1 17917985083658370999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 286.99 7.67 1.6 1.06 4.62 0.27 0.07 -2.63 1.82 -1.28 -0.07 0.98 -0.02 -0.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 614.171 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 160.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 17 16 14 6 8 15 13 9 5 19 12 1 11 20 10 18 4 7 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 22 1 -0.65 10 0.18 11 -0.15 12 -0.15 13 0.66 14 -0.15 15 -0.15 2 -0.57 20 0.06 21 0.15 22 0.15 23 0.36 24 0.36 25 0.15 26 0.15 27 0.5 3 -0.63 4 -0.99 5 0.2 7 -0.14 8 0.33 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 1 2 13 anion 5 3 5 7 9 10 rings 6 7 10 11 12 14 15 rings 15 2 0 2 0 0 0 0 1 2