70 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 19 9 5 6 7 10 8 11 12 13 14 15 16 17 18 9 2 1 1 2 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 -0.6278 -2.8398 -1.875 1.9631 0.6568 1.9732 3.1605 -0.5704 -1.8405 2.0614 0.6718 0.5692 1.8426 2.9241 1.1778 3.1192 4.1009 3.1856 -3.6822 -1.5199 -0.5176 1.5548 -0.1827 0.5557 -0.685 0.74 -0.3163 0.3709 -1.051 0.9245 1.4237 0.1409 -1.1776 -1.4143 1.6209 0.2155 1.0858 -0.1081 -0.5329 0.1526 0.3508 -0.1514 -0.4798 1.2946 -0.3864 -0.3305 0.083 -0.815 -1.5117 0.1835 2.0023 1.525 1.4754 0.2633 -0.1868 -1.4253 0.444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000004600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 10.8853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.441 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18130503119555411499 11062470 55 14201395010293482743 12932741 1 16271920562637528150 12932764 1 16773791485215093262 14325111 11 18341618087677434596 14390081 3 18272931639519710472 15310529 11 17530956986402049844 20645464 45 17274805979014632834 20871998 184 17915467296641805783 21040471 1 18201717310570109222 23235685 24 18131635581808376444 23552423 10 18264773164251753422 29004967 10 15863791681834751028 369184 2 17458338628638731413 5084963 1 17704078382140297165 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 167.61 4.29 1.22 0.88 0.51 0.02 0.16 0.61 0.34 -0.19 0.05 0.3 -0.15 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 316.387 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 103.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 7 1 -0.57 19 0.5 2 -0.65 3 -0.57 5 0.06 8 0.51 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 9 anion 3 4 6 7 hydrophobe 9 0 0 0 0 0 0 0 1 2