323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 4 11 11 4 5 6 7 8 12 10 13 9 14 9 15 16 11 17 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -1.0575 -3.3191 0.4475 0.2469 1.7547 -0.711 1.3138 2.8349 2.6145 -1.9433 -2.1815 1.9479 -0.5589 1.1412 3.8507 3.4587 -2.8129 1.1268 0.7644 -0.7862 0.5916 -1.278 -1.663 1.4878 -0.3906 0.9888 -1.1484 0.307 -2.3478 -2.7366 2.5596 -0.7758 1.6723 -1.7966 0.0004 -0.0007 -0.0001 0.0002 -0.0004 0.0002 0.0001 -0.0002 0 0.0004 -0.0001 -0.0005 0.0004 0.0003 -0.0003 0 0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000014300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.5205 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.25 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12524768 44 18340210699946065110 12897270 3 18411419539800426348 13380535 21 18337407022599262318 13380535 76 18411133649465823814 14325111 11 18410575110543827873 15775835 57 18408328795355900444 16945 1 18410855434495579526 17844478 74 17968106321616780137 19973954 147 18337675346380707938 20201158 50 18413107234341075766 21040471 1 18338517559555637282 21501502 16 18338232781633187414 23235685 24 18411975853918722377 23402655 69 18341883070692041413 23463225 33 18335416829655078626 23552423 10 18189334730982694670 23559900 14 18342466950537839916 241688 4 17260475768854726274 2748010 2 18338517572255961958 369184 2 18411417349251145235 5084963 1 18272650151388851866 528886 8 18411132545732750578 53812653 166 18342733052951086632 63268167 104 18411703166429177904 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 214.64 4.2 1.69 0.6 0.76 0.17 0 -0.7 0 -0.05 0 -0.04 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 468.748 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 116.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.23 10 -0.14 11 0.71 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 2 -0.57 3 0.03 4 0.08 5 -0.15 6 -0.18 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 2 acceptor 6 1 3 4 6 10 11 rings 6 3 4 5 7 8 9 rings 11 0 0 0 0 0 0 0 1 1