54191797 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 9 7 7 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 2 2 3 4 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 16 16 17 17 18 14 5 14 15 5 7 15 19 6 8 9 10 11 12 20 21 13 22 16 23 17 24 25 26 27 14 28 18 29 18 30 31 1 1 2 3 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 4 5 7 15 19 3 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 -1.3884 -0.6137 0.3058 0.2835 -0.8962 -2.1545 1.5928 -2.4181 -3.1892 1.9661 2.444 -2.5357 -2.9378 -1.6445 0.2844 3.1908 3.6686 4.042 0.1523 -3.3712 -1.699 -4.1952 1.3122 2.1789 -1.6035 -2.7513 -3.3411 -3.7291 3.4811 4.3295 4.9949 -3.3725 -1.2184 2.401 1.0436 0.0662 0.5167 0.408 1.9439 -0.4108 0.2208 0.0004 2.1765 -1.7417 -2.0911 1.8071 -0.374 -0.5943 -0.7815 1.7946 2.2328 2.6456 -0.1101 0.5312 0.1099 1.9148 3.2304 1.5775 -2.4817 -0.5205 -0.9165 -1.2459 0.684 0.4364 2.4741 0.1949 0.1243 -0.2414 -0.1301 -0.5769 -0.2896 -1.461 0.8968 -2.0817 0.0246 0.3781 1.4771 -1.765 0.5931 -0.7379 -0.5962 -0.1121 -0.1491 -0.5695 -2.2719 1.9443 -2.5937 -2.2844 -2.5198 -0.0062 -2.8012 1.3925 -0.9743 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033AE6B500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.717 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11471102 22 17060622213556671914 11578080 2 16953617763475014172 11582403 64 16330111055712404393 12363563 72 17703794708393512900 12500047 106 18261947449807316406 12532896 13 17196595307333369544 12592029 89 17461169759390045313 12714826 92 18335995232552599979 12759256 9 17131254896154355672 13083527 12 17196259234700658830 13296908 3 17989205945353196382 14115302 16 18334863822302878390 15852999 172 18195528099693707198 16752209 62 18188195555537817823 16945 1 18334017206818151487 18186145 218 18339357461854051812 19868273 293 17968374550502945493 20645476 183 17895196549821430663 20871999 31 18409453578597620228 22112679 90 16589400069717925856 23419403 2 18058144280453440257 23526113 38 18058711568355186784 23557571 272 18189608530689661485 23559900 14 18341887438947951330 23598291 2 17023454232154750162 2748010 2 17905037402671573379 298252 57 17532369760075792613 3082319 5 17458348558750878054 31174 14 17699569444079665547 3286 77 17916586582783795567 77492 1 17095238099226147460 81228 2 17630622119424039384 90525 40 17822572698852794391 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 353.2 6.04 2.63 1.72 3.64 0.95 -0.1 1.28 2.23 -2.64 -0.7 0.52 -1.31 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 754.763 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 195.2 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 2 10 16 8 7 14 17 9 5 12 11 20 21 6 18 15 4 1 3 19 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.19 10 -0.15 11 -0.15 13 -0.15 14 0.5 15 0.36 16 -0.15 17 -0.15 18 -0.15 2 -0.62 22 0.15 23 0.15 24 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 4 0.49 5 0.17 6 -0.14 7 -0.14 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 6 2 5 6 9 13 14 rings 6 7 10 11 16 17 18 rings 18 1 0 1 0 0 0 0 1 2