74162 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 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 2 3 4 5 6 7 26 8 9 12 10 11 13 14 15 16 17 18 19 20 21 22 23 24 25 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0146 0.9624 -1.4686 0.4359 -0.0016 2.3572 -2.128 2.6047 3.0418 -2.3539 -3.4353 2.7453 -1.4937 3.6556 2.3905 1.9832 4.1263 2.8284 2.6641 -3.1027 -1.4414 -2.6904 -3.9618 -3.2462 -4.0942 1.222 -0.7744 0.5161 -0.2069 -1.6454 -1.5396 0.3553 0.6944 -0.2635 1.7061 0.0163 1.1416 -0.311 1.5775 -0.1618 -1.3358 0.2027 1.6193 2.1391 2.4155 0.5574 0.0142 -1.0188 1.8632 1.6035 0.2851 -2.2276 0.2979 0.3299 0.7302 1.5857 -0.9943 0.1362 -0.1424 -1.2311 0.2793 -1.4851 0.4938 0.9147 -0.2807 -1.5223 -1.2252 -2.0029 0.1638 1.2624 -0.4653 -2.0739 -2.0876 -1.3654 -0.1381 1.4688 0.6741 1.513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000121B200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 -0.1361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.308 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 16009326318253242665 12897270 3 16056879156202841296 12932764 1 18040432166121113695 14325111 11 18202002144163837477 14390081 3 18408322176943276521 15775835 57 18409444791031365132 170605 34 18411421674610260025 18186145 218 18411700976133253740 20201158 50 11959728261331316069 20361792 2 11671784896347787553 20645464 45 18261393411842546840 20653085 51 18201166515294968716 20828058 19 7853581192570480665 21028194 46 17676202468136344088 230 275 17676484999685500652 23235685 24 18259991457002129189 29004967 10 11743835876225763350 5084963 1 18187374258594910327 81228 2 17463142575239837298 9939556 21 17489588922285070661 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 206.75 5.15 1.53 1.3 0.61 0.03 0.02 2.87 0.83 -0.48 -0.2 0.15 -0.51 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 367.716 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 136.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 18 22 6 19 16 2 10 14 5 17 9 20 11 4 13 8 15 12 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 8 1 1.51 2 -0.55 26 0.5 3 -0.55 4 -0.77 5 -0.7 6 0.28 7 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 4 acceptor 1 5 acceptor 3 6 8 9 hydrophobe 3 7 10 11 hydrophobe 11 0 0 0 0 0 0 0 1 1