8055580 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 6 7 7 7 8 8 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 25 25 26 27 27 27 20 27 10 11 12 13 14 17 9 12 9 16 7 8 9 28 8 29 30 31 32 13 33 34 14 35 36 15 37 38 39 40 16 18 19 20 21 22 41 23 42 24 25 43 23 44 45 26 46 26 47 48 49 50 51 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 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 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 -4.3174 0.4909 -2.201 1.6119 4.0118 2.7151 1.8522 3.3467 2.7818 -0.3913 -0.1866 1.6772 -1.5366 -1.3249 2.924 4.0797 -3.5103 3.007 5.3077 -4.5692 -3.8272 4.2471 5.3986 -5.8692 -5.1273 -6.1483 -4.4424 2.7715 1.3318 1.3181 3.8068 3.8298 -0.7962 0.1567 0.5102 -0.5896 -1.1472 -2.2191 -1.8856 -0.9099 2.1254 6.224 -3.0571 4.3157 6.3707 -6.6696 -5.3443 -7.1604 -3.7484 -4.1952 -5.4699 1.3427 1.0973 0.3513 -0.9538 -1.1017 -3.061 -3.9657 -4.0563 -1.6102 1.2164 1.3701 0.3755 0.2072 0.3671 0.998 0.2052 -0.13 2.3636 0.8166 0.3666 -1.1424 2.9486 2.174 -0.1215 -1.6306 -1.1201 2.6931 -3.2936 -4.7676 -3.5627 -3.7145 -4.9191 2.2352 1.049 1.3187 2.3903 -0.8157 0.347 0.657 -0.6354 2.9951 0.2324 -1.5758 4.0033 2.6229 0.2707 -2.4104 -1.5009 2.8988 3.3504 2.8996 1.4069 0.0954 -0.1876 0.4814 0.3219 0.8818 0.0609 -0.039 0.5389 1.2594 -1.1724 0.1682 1.1204 -1.37 -0.0767 0.0136 -0.3086 -0.3998 -0.2272 0.4895 -1.2451 -0.6355 -0.5491 0.358 -1.3765 -0.575 0.9664 1.9422 0.5709 -0.7914 -0.9584 0.4041 1.301 2.1941 -2.0173 -1.151 1.2012 1.9637 -2.267 -1.5333 -0.468 -0.1658 -1.8789 -0.8839 -0.7314 0.9797 -2.1007 -0.6767 0.1453 1.8044 0.6506 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007AEB1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.148 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.758 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18335135427703186040 10411042 1 17975692784762370554 10462674 125 9507186375416407277 10595046 47 18412544323432685329 10693767 8 18200041634356367790 11135609 187 18263638622997415677 11181472 205 18340207398271762045 11421498 54 18272936016138968928 11719270 70 18336817672141372730 12107183 9 17837215879101027777 12236239 1 18130792282313033532 12596602 18 17632294605141835625 12730499 353 18260552259656402018 12788726 201 17632305549182716809 13009979 54 17772468985295064818 13150687 139 17896903100555374868 13167823 11 18343019982615215263 13533116 47 18413384341979670163 1361 2 18335420209620189250 13631057 29 18125436668928283287 13726171 33 17131569300555843281 13785724 45 17694512446401281670 13911987 19 18116728502503004556 14528608 73 18338800116933081204 14790565 3 18265900335822239708 15250474 111 18343010099911856775 15537594 2 18130219454235564183 16993438 75 17827924240926333123 17138139 8 17842822593333062911 17492 89 18267019453664641330 17818456 19 17842563937781158193 1813 80 17676779660665406709 18681886 176 16702022049170935336 19319366 153 18341885351114089934 19377110 9 18411691101950758040 20028762 73 18343299271934250686 20511986 3 18201145607694975605 20645477 70 18259980457664659306 21033648 144 17605554559759355820 21054139 6 18270395109138810174 21065198 48 18342739594376091265 21133410 230 16252504591424226232 21197605 99 18117284854975507859 21285901 2 17458335338577829836 21344244 181 18130522915651172878 21421861 104 18127705837024814787 21623969 137 18114751524592584411 23516275 137 17630074687029781374 23559900 14 18198051483021231594 239999 70 18343306946734658766 335352 9 18335143133734566388 3633792 109 18260818303532867853 4073 2 18260837033384365075 5312544 6 18411982472568963534 5758199 1 18339642356236659832 6025842 7 18408038524597488390 6669772 16 17313094276824105218 6700243 42 14419282923864103035 8272917 22 18409736127764423904 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.85 13.96 3.9 1.18 11.16 3.75 -0.05 -1.87 -1.37 -5.42 0.19 1.1 -0.16 -2.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1155.781 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 9 26 29 5 21 4 37 8 18 34 41 35 13 32 33 36 39 25 12 23 7 28 3 27 22 31 11 2 17 16 30 6 42 15 38 20 40 14 19 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.37 14 0.37 16 0.31 17 0.1 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.1 29 0.1 3 -0.84 30 0.1 31 0.1 32 0.1 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.62 6 -0.07 7 -0.2 8 -0.2 9 0.59 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 3 cation 3 2 4 12 cation 3 4 5 9 cation 6 15 16 18 19 22 23 rings 6 17 20 21 24 25 26 rings 6 2 3 10 11 13 14 rings 6 4 5 9 12 15 16 rings 27 0 0 0 0 0 0 0 1 1