10386607 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 8 8 8 8 8 8 8 7 7 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 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 17 17 18 19 20 20 21 22 22 22 23 23 24 25 25 25 27 27 27 28 28 28 29 29 29 10 13 13 22 16 25 16 19 27 21 28 26 29 26 11 12 16 14 17 12 13 30 14 31 15 32 33 18 19 18 20 21 34 23 35 24 36 37 38 24 26 39 40 41 42 43 44 45 46 47 48 49 50 51 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 9 12 13 30 1 1 12 9 14 11 31 2 1 13 1 2 11 15 3 1 15 13 18 19 5 34 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 1.4104 3.3054 0.9174 2.6516 2.9999 -0.9603 -5.044 -4.9798 1.3847 0.2248 2.3574 1.5668 2.0558 0.4897 1.1682 1.7404 -0.7306 -0.3012 1.673 -2.0829 -1.2601 4.1573 -3.0171 -2.6068 1.1688 -4.4183 3.2317 -0.6703 -6.4318 3.3509 2.0276 0.844 -0.4105 1.0958 -2.3995 4.7129 3.6484 4.9068 -3.323 0.4458 1.0359 2.1775 2.8001 2.8355 4.3131 0.036 -1.595 -0.2275 -6.5664 -6.7842 -7.0065 -0.4487 -1.1364 2.3768 3.4129 -2.3806 -2.1909 0.1352 0.3161 1.7437 0.2885 0.9897 2.0849 -0.4477 1.7298 -1.2471 2.591 -0.1682 -0.989 -2.1333 0.1839 -1.444 -0.4368 -0.2837 -1.0977 3.1875 0.0813 -3.721 -1.4829 0.4867 1.1615 3.0448 1.9852 2.3283 -2.7655 0.8171 0.3555 -0.042 -1.1514 -1.4762 2.9124 4.2455 3.0014 -4.4341 -3.8966 -3.8837 -0.6642 -1.0861 -2.1835 1.4883 0.4873 -0.2507 2.3312 1.1982 -2.231 -1.1377 -0.9829 -1.8244 -0.6124 1.6816 -0.129 2.1968 0.6193 1.2475 1.0357 2.2352 0.0636 -1.1611 1.266 0.1943 -0.8129 1.388 -0.7239 2.0864 0.4678 -0.5832 -3.3839 0.6033 -1.3946 -3.0275 -0.6107 0.2312 1.4347 3.2407 2.0552 -1.4642 2.2142 1.5775 2.9712 2.4425 -1.3095 -4.1564 -3.1389 -3.7647 -0.683 -2.4009 -1.4245 -2.8543 -3.4581 -3.7407 -0.1915 -1.6455 -0.0426 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009E7CAF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 138.215 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.586 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 12763943230933621879 11578080 2 17981322288643233008 11640471 11 18123190374729655029 12156800 1 17195762994105511180 12173636 292 16815753521861283212 12422481 6 18118374389873900536 12539773 59 15659453286746454878 12617007 42 18187085031350079308 12633257 1 15504607771596469533 13140716 1 17271989150320202011 133893 2 17904808523442239976 14840074 17 18189884483409230440 14863182 85 17918278649189910082 15238133 3 17024304124699634165 16945 1 18059846251860384178 17980427 23 18052790797472130744 1813 80 18263929847845125202 20691752 17 18045797692913343994 21304253 335 18060695091600028682 21304303 282 17336169942041495228 21503847 285 17749380486446530153 21756936 100 16812376887435440596 21860390 5 18113621209448851093 22149856 69 17988374745714760723 22182313 1 18054494825488186490 23419403 2 17841419346408173254 23559900 14 18272088279995130331 3052486 1 17243851256333276829 3380486 145 17910353305284427882 4409770 3 16897373005964384718 46194498 28 18334294258384774981 474 4 17460310190690434137 59554788 62 18127384818954506130 6786 2 16520784149217682508 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 539.89 7.9 3.47 2.89 14.16 0.02 1.76 -0.63 -1.38 -4.5 3.18 -1.46 1.63 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1166.828 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 6 4 7 8 3 5 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.26 10 -0.49 11 -0.05 12 -0.05 13 0.79 14 0.46 15 -0.17 16 0.78 17 0.1 18 0.03 19 -0.07 2 -0.56 20 -0.15 21 0.08 22 0.28 23 0.09 24 -0.15 25 0.28 26 0.63 27 0.28 28 0.28 29 0.28 3 -0.43 30 0.1 31 0.1 34 0.15 35 0.15 39 0.15 4 -0.57 5 -0.36 6 -0.36 7 -0.43 8 -0.57 9 -0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 6 1 10 13 15 17 18 rings 6 17 18 20 21 23 24 rings 7 1 9 10 11 12 13 14 rings 29 3 2 1 1 1 0 0 1 1