10750217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 11 14 1 2 3 4 4 4 5 6 6 7 8 8 9 9 11 11 11 5 10 7 5 6 7 8 9 12 11 10 13 10 14 15 16 17 1 1 2 2 1 1 1 2 1 1 2 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 0.8528 -3.8821 2.7493 0.6251 -0.028 -0.1153 2.0793 -1.4219 -1.509 -2.1624 2.8123 0.3782 -1.9332 -2.0733 2.1325 3.2285 3.6109 -2.4644 0.0815 -0.2544 0.2358 -0.9873 1.4113 0.3356 -1.0349 1.3636 0.1406 1.1725 2.372 -1.9879 2.2873 1.48 2.0612 0.5717 0.2538 0.0287 -0.9589 -0.058 0.0946 -0.1829 -0.0906 0.1221 -0.1554 -0.0029 0.9495 -0.3061 0.2408 -0.2551 1.749 0.4687 1.3931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00A4090900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3918 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18334859437257424001 10857977 72 18334575793195641505 12032990 46 18337682987496922571 12423570 1 17749387053171658533 12897270 3 18409731737949138429 13380535 21 18120665625823836053 13380535 76 18334290981193145019 14325111 11 18411699893833078537 161256 15 18266462014043159807 16945 1 18334858320513127573 19026448 5 16128660756080035253 193761 8 17904762176634654645 20645464 45 18200869686216441400 20645476 183 17459201835645796582 20645477 70 18265890260298559279 20871998 184 17910396422176509614 21040471 1 18408041823021380974 21501502 16 18120939395528672585 23235685 24 18334010605585266885 23402539 116 18270384105416624132 23402655 69 18265878183109103133 23552423 10 17971758765852501819 23559900 14 18341342171469826996 2748010 2 18047756180793654077 369184 2 17203611509809392960 5084963 1 18343029882219576356 528886 8 18409727391452829851 53812653 166 18341608248097270233 7364860 26 18198337364698119786 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 224.25 4.67 1.91 0.77 1.96 1.02 0.02 -1.02 0.2 -0.58 0.18 -0.38 -0.06 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 449.146 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 134.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 2 3 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.18 11 0.06 12 0.15 13 0.15 14 0.15 2 -0.18 3 -0.57 4 0.09 5 0.18 6 -0.15 7 0.42 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 3 acceptor 6 4 5 6 8 9 10 rings 11 0 0 0 0 0 0 1 1 2