69527072 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 14 15 15 16 8 6 16 17 5 8 9 7 18 7 10 19 11 12 20 14 17 13 21 13 22 23 15 24 16 25 26 1 1 2 3 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 5 4 18 7 19 6 2 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 -2.5973 1.9595 2.4321 -2.0804 -0.6868 1.7863 0.3774 -3.0186 -2.4637 2.8252 -4.34 -3.7852 -4.7234 4.1256 4.3442 3.2373 2.6081 -0.5463 0.1853 -1.752 -5.0841 -4.0842 -5.7524 4.9791 5.349 3.3537 -2.1825 -1.5294 3.091 -0.172 -0.5968 -0.2416 0.1824 -0.8212 0.9227 0.6299 -0.3757 1.3683 0.7192 0.1488 -1.1704 -1.9614 1.9887 -1.629 1.2033 1.4419 -0.8701 2.22 1.0661 0.7884 -1.5671 -2.9974 -1.524 0.4837 -0.882 0.258 0.3237 0.1106 0.0274 -0.5445 1.0326 -0.1739 -0.5721 1.0049 0.2025 -0.069 0.3121 0.575 -0.5649 0.6363 -0.2913 1.6706 -1.1917 1.609 0.1813 -0.2802 0.4005 0.8758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424E62000000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.4972 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18272647957003552255 10616163 171 18201718496134726671 11471102 20 18260268542843737344 12107183 9 17620195334477042115 12236239 1 18343018878386744059 12553582 1 18116424852546762914 12916754 54 18333730243326878263 13134695 92 18040992926194985284 13167823 11 18413387648492720671 13583140 156 18113342981741371803 14115302 16 17989205936457469211 15442244 35 18338237050941540464 15669948 3 17989202698563908959 17492 89 18341614853647098135 18186145 218 17313098674453578731 19050596 39 18413670222896312427 19422 9 18341330075924192135 200 152 18342171168117763019 20645477 70 18187081711414609034 21033648 29 16805593785523215077 21486144 27 17603585274330281391 2255824 54 18335142011988368530 22646028 1 18343298154350722691 23402539 116 17703780385131436541 23402655 69 18411700989228957238 23557571 272 16773525386306036256 23558518 356 17390515439074977842 23559900 14 17275108310521292254 23598288 3 18057890328249518559 23598291 2 18341045315154945798 3082319 5 18342457075294981851 312423 11 18340777038813247279 4214541 1 18342174449536100139 474 4 18188490314721910816 5104073 3 18410575106201297867 53777708 50 18340206413621490175 573450 72 18131344181447328291 58051976 100 18410857676584806247 633830 44 17894346700537280705 67856867 119 18269546299089435952 7615 1 18342734160746537725 84936 182 18126005112044792400 9709674 26 18410862070189130923 9971528 1 18410572860629707424 9981440 41 17689428712914795424 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.76 9.92 2.32 1.03 1.72 0.67 0.13 0.08 -0.22 -1.26 0.7 0.46 -0.05 -2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 726.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.2 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 10 9 5 3 8 7 1 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.18 10 0.07 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 0.48 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.56 4 0.03 5 -0.18 6 0.34 7 -0.18 8 0.18 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 6 10 14 15 16 rings 6 4 8 9 11 12 13 rings 17 0 0 0 1 1 0 0 1 1