7338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 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 2 3 3 3 4 4 5 6 6 7 8 9 9 10 10 11 11 11 12 12 12 4 12 7 24 5 6 9 5 7 13 8 14 8 15 10 16 11 17 18 19 20 21 22 23 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 9 3 16 10 11 17 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 -1.9654 -3.1931 0.9489 -1.2186 0.1732 0.3326 -1.8347 -1.0592 2.4001 3.1226 4.6161 -2.3225 0.6161 0.9207 -1.5263 2.9342 2.6393 4.9865 4.9589 5.0604 -2.9203 -1.4262 -2.9214 -3.4394 1.5921 -0.8556 -0.5728 0.4741 0.5648 -1.8011 -0.7542 -1.8918 -0.4783 0.6534 0.7017 2.3678 1.5344 -2.6983 -2.8548 -1.4151 1.6096 1.0864 1.3691 -0.2846 1.7737 2.7473 3.2184 -1.7789 0.4851 0.0076 0.0575 0.2653 0.2811 -0.1819 0.0259 -0.1976 0.074 -0.0876 -0.0723 -0.6571 0.4915 -0.3596 -0.3856 0.22 -0.2635 -1.0274 0.7243 0.094 -1.3554 -1.158 -0.3201 -0.1735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CAA00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.1114 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 10608611 8 18342737446992826016 11206711 2 18342448257837912669 13024252 1 11314296269983272995 13380535 76 18266453201002344355 14325111 11 18411702058807611258 14614273 12 18409167679962752581 14897335 6 18337947866403438436 15775835 57 18335143051159587592 16945 1 18340195392624651819 18186145 218 18129672893961311244 20510252 161 18343868818165628224 20645477 56 18343305907399701224 20871998 184 18129951207283384375 21501502 16 18266734693027243875 21524375 3 18265890268007155280 23402539 116 18341604979527171655 23552423 10 18265615377210632266 23559900 14 18131352969873269926 2748010 2 18268719302904339527 305870 269 18187927210286713178 53812653 8 18409725170817841106 6333449 129 18413106151940784296 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 235.22 5.77 2.12 0.67 6.29 0.38 -0.02 2.23 -0.28 -1.73 -0.32 -0.08 0.09 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 482.287 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 137.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 -0.29 11 0.14 12 0.28 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.53 24 0.45 3 0.03 4 0.08 5 -0.15 6 -0.15 7 0.08 8 -0.15 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 11 hydrophobe 1 2 donor 6 3 4 5 6 7 8 rings 12 0 0 0 1 0 1 0 1 3