28688 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 16 7 7 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 2 2 2 3 3 4 4 4 5 5 5 7 7 8 9 9 9 10 10 11 12 12 13 13 13 14 14 15 15 16 8 11 6 9 23 6 10 5 7 8 6 17 18 11 12 13 10 19 20 21 22 14 15 24 25 26 27 16 28 16 29 30 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 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 1.7437 -2.1667 -3.1269 0.0792 -1.133 -2.1778 1.1965 0.2479 -3.2418 -3.9226 2.193 1.4163 -0.6734 3.3887 2.6011 3.5757 -1.5702 -0.8833 -2.8672 -3.9191 -4.9469 -3.9614 -1.4992 0.6727 -0.2388 -0.9423 -1.5933 4.1572 2.7585 4.494 2.1637 -1.5677 0.488 0.7429 0.325 -0.2494 -0.1223 2.0013 -1.8505 -0.4768 0.5362 -1.4724 3.1587 -0.1129 -2.1192 -1.4445 1.1721 -0.4193 -2.1789 -2.6089 -0.5201 -0.1298 -2.2623 -2.0231 4.0646 3.3955 2.939 0.4074 -3.155 -1.9556 0.7359 -0.0955 0.0813 -0.5923 -1.3424 -0.4372 -0.3411 -0.0651 0.8065 0.9015 0.3859 -0.7069 -0.1126 0.7515 -0.3453 0.3758 -1.884 -2.1074 1.7804 0.4033 0.516 1.9394 -0.4062 -1.2768 0.3236 -1.1474 0.4386 1.3163 -0.6328 0.6519 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000701000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 38.4655 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10493431 412 17621030293674455760 10618630 7 18334859385485733878 10764073 3 10079542250964178382 1100329 8 14951250249936622585 11086676 242 18201722842614678088 11471102 22 18340768242577657418 12251169 10 18272932751810660671 12382932 28 18412543206313887867 12506688 2 18407762546835927842 12553582 1 18411980269298155230 12696612 119 18268995456505942455 12714826 92 17676486108129896055 12824470 246 17460026293304494930 14115302 16 17969505917998127717 14178342 30 17982158221621284627 14787075 74 18041559264904145794 14790565 3 17978515552753565472 15375462 189 18113897147885585026 15422964 175 18410012117535329647 15501101 241 18335137652095416436 15527383 91 18413395340641634209 15775835 57 8574713511587160579 15885798 251 18335146358432066193 16945 1 18270943709833205948 17841504 4 18338238288097622553 17844478 74 18341044121486203508 19049666 15 18052535461165340110 19591789 44 17833269006083029548 20361792 2 16298384703780320311 20559304 39 18194412301644811773 20645477 70 18191290771022323535 20871998 22 18340773650068129086 21061003 4 18413383237455370988 22445834 79 18125444352529251975 2255824 54 17976828906015527221 22721475 48 18409728422239706182 23382010 3 10953753238891913597 23559900 14 18120083993168969430 2748010 2 17913473667818321276 3797600 57 16839688726394015795 5262128 65 12108603192262181193 568465 68 18130497613265062946 5902787 121 18187640314839611986 7097593 13 18268719488030726651 7364860 26 18194126445585220341 81228 2 18194403277554837893 8809292 202 17837207070086063054 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 323.16 6.1 2.84 1 2.47 1.5 0.05 -3.67 -2.06 -0.49 -0.14 0.2 -0.04 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 689.827 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 183.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 5 8 7 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.08 10 0.25 11 0.04 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 2 -0.82 23 0.4 24 0.15 28 0.15 29 0.15 3 -0.7 30 0.15 4 -0.18 5 0.24 6 0.44 8 -0.14 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 donor 3 2 3 6 cation 5 1 4 7 8 11 rings 5 2 3 6 9 10 rings 6 7 11 12 14 15 16 rings 16 0 0 0 0 0 0 0 1 1