8256874 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 7 7 6 6 6 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 2 2 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 11 12 12 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 24 25 25 26 26 27 27 28 28 29 30 30 30 31 31 31 20 30 21 31 13 14 9 13 33 8 10 8 11 14 13 10 18 19 12 32 16 17 15 25 26 21 34 20 35 22 36 24 37 23 23 24 39 38 40 27 41 28 42 29 43 29 44 45 46 47 48 49 50 51 1 1 1 1 2 2 1 1 1 2 1 1 2 1 1 1 2 2 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 8 14 11 12 32 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 -4.3021 -4.2071 0.6165 2.1248 0.5634 0.682 0.7359 0.6785 0.5666 0.626 -0.4523 -1.7746 0.6169 2.0563 3.2939 -2.3637 -2.4116 0.5107 0.6289 -3.6663 -3.6183 0.5143 -4.2697 0.5733 3.8247 3.8835 4.9903 5.0491 5.6025 -5.5823 -5.4901 -0.4899 0.52 -1.8615 -1.9498 0.4644 0.6745 -5.2407 0.471 0.576 3.3527 3.4583 5.4208 5.5257 6.5099 -6.3131 -5.9391 -5.5172 -5.444 -5.806 -6.2399 -1.077 0.1678 -0.8752 -3.4855 1.3827 0.6906 -1.6639 -0.2457 2.3928 2.0325 -2.2568 -1.6301 0.0482 -2.3148 -1.5236 -1.0246 -1.6543 3.7329 3.0426 -1.0597 -0.4299 4.73 -0.4474 4.3855 -0.8386 -1.4931 -0.0939 -0.7483 -0.0488 -0.4505 0.7561 -3.2962 1.6464 -1.007 -2.1332 4.009 2.7892 0.0131 5.7751 5.163 -0.8694 -2.0362 0.4513 -0.713 0.5314 -0.9537 -0.5595 0.6247 1.584 1.1839 0.0055 -2.1927 2.4145 -2.3673 0.896 -1.9002 0.817 0.3196 -0.081 -0.9337 0.4135 0.5195 0.3775 -1.5657 0.5357 0.3441 1.4775 -0.8544 -1.3216 1.3808 -0.9893 1.3427 -0.3478 0.1093 1.002 1.4201 -0.9049 1.2399 -1.0849 -0.0124 -2.2597 2.2061 0.8387 -2.8802 2.4418 -1.7144 -2.3715 2.4372 0.0049 -0.6401 1.7606 2.3978 -1.7438 2.0747 -2.0602 -0.1528 -1.6173 -3.2892 -2.0604 1.4904 3.1634 1.9331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007DFD6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 122.2682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18122062005226939690 10165383 225 17320463319822733413 10764073 3 16413249425050749428 10930396 42 18049404254952043584 11582403 64 15405542976725045344 12166972 35 18200863080925933831 12553582 1 18335425651222570594 12788726 201 18262233327357503402 13004483 165 18192151499210455034 13134695 92 18335975402915649103 133893 2 18196376038017739561 13911987 19 18259708917253636462 14251757 17 15285650914382017568 14955137 171 18264512691755038274 15238133 3 18046094630025170185 1601671 61 18335146392670777682 17138139 8 17040024834622131053 17980427 23 17918276480363054049 20197701 30 9799406668658061480 20600515 1 18268168572538946910 2132832 1 17917141801938697233 21814621 53 15791720911143406496 24771293 8 18201713011962273080 3493558 16 17560235972122716730 350125 39 17900553568315342555 35225 105 17694222162451395408 469060 322 18334860477093431312 508180 173 18191284036946419349 5171179 24 18270941523278809464 5265222 85 16815468749173181756 5895379 119 17273444749423407201 6823239 73 16081367509847997253 70251023 43 18050275973382300818 9981440 41 17261021646270922585 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 604.53 10.15 4.49 2.16 3.37 6.95 0.35 -5.11 -0.69 -2.18 -0.28 2.41 0.17 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1334.901 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 25 13 27 24 5 11 21 16 17 9 28 10 18 20 7 26 29 19 22 8 12 23 6 2 3 15 14 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.36 10 0.18 11 -0.18 12 0.03 13 0.63 14 0.47 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.28 31 0.28 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.63 7 0.03 8 0.44 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 12 16 17 20 21 23 rings 6 15 25 26 27 28 29 rings 6 5 6 8 9 10 13 rings 6 9 10 18 19 22 24 rings 31 0 0 0 1 1 0 0 1 2