9486920 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 16 8 8 8 7 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 25 26 27 27 27 9 10 11 16 27 28 8 9 11 9 15 28 48 49 14 29 30 11 12 13 31 16 18 32 33 34 17 19 20 21 23 22 35 25 36 24 37 26 38 24 39 40 41 42 43 26 44 45 28 46 47 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 10 1 11 12 31 13 2 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 1.2847 -1.7099 -3.1118 -1.1996 0.6214 2.9572 -2.1268 0.7235 1.7321 -0.3851 -0.605 -1.3711 -2.8052 0.6157 3.907 -3.6076 4.2605 -3.3213 4.4899 -4.9611 5.205 -4.6748 3.6466 -5.4946 5.4346 5.792 -3.221 -2.0753 -0.0811 1.6798 -1.1499 1.4147 -0.34 0.6886 -2.6938 4.2203 -5.6148 5.4931 -5.0903 4.2128 2.6224 3.6377 -6.5488 5.8919 6.5271 -4.1641 -3.1849 -1.4191 -2.8634 -0.8756 -0.5569 0.9675 2.8434 -0.2856 -0.1627 4.1388 0.109 -0.3861 -0.9463 -0.5802 -1.2822 -1.3457 1.6112 -0.3402 -0.2236 0.7199 -2.5509 -1.5929 -0.3085 0.5258 -2.6357 2.0714 -1.5146 -1.7869 -0.7276 2.081 3.0343 -0.3762 -0.2378 -1.5417 2.1252 1.9815 1.8884 -3.4322 -2.4241 0.5534 1.3403 -3.5747 2.839 2.0804 2.3706 -1.5813 -2.7627 -0.879 2.6031 1.7622 4.8637 4.2712 -0.6623 1.6918 -1.324 -1.5246 1.7554 1.2776 0.1361 3.1529 0.9499 -0.2562 1.1665 -1.0893 -0.7505 3.3147 0.2557 -0.8824 -0.5741 -0.3002 0.086 -0.5559 -1.582 0.0265 -0.4064 -0.1013 -0.9219 -1.7558 -0.4406 -0.6858 3.7164 3.559 -2.1229 2.77 2.9287 4.3707 -0.196 0.7322 -0.6581 -2.2414 0.38 -0.9456 -0.7915 0.6471 0.1512 -1.057 -2.5408 -0.6352 0.6088 0.0811 0.8219 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0090C24800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.5559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17985271772986347721 10670039 82 18334294236925717604 10906281 52 12396576270241264431 11049842 53 17904458737127231867 12107183 9 17613146378517062970 12166972 35 18131078155684025356 12236239 1 17312816074712875503 12788726 201 18260542312580703435 13673619 4 18130790109370941651 13782708 43 17631726196939895087 14251764 30 17988082304631306927 14347332 77 18410570669516320430 14713325 29 18340774732552888015 14787075 74 17458621276468529039 14910302 57 18130777984255888470 14955137 171 18265341788626937087 15001296 14 18187638146040039429 15183329 4 18409172082731823918 15324884 4 17912053313702082227 15575132 122 17749666269428459101 17844677 252 18408326592338475214 17909252 39 18412547647769267656 21033650 10 18336270042235887856 21304303 282 16696961817824633816 21857420 4 16117353627281661070 221357 26 18410293622945966292 22182313 1 17559650941615916952 2297311 6 18408888455902774839 23175994 123 17275102847017125091 23536364 44 17631454466768451696 23559900 14 18339634659291183991 255183 451 17903919204269450951 3004659 81 18060425729191195910 4098825 35 18411141329732096926 46194498 28 18342745143758727060 5080951 261 15050048495264762050 57527295 17 18041571218130790618 621550 5 18130506443833744721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 12.21 3.19 2.21 6.33 2.98 2.21 -5.92 -5.98 -3.19 -0.78 1.18 1.06 0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1167.321 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 26 5 27 7 40 30 34 28 3 16 31 35 6 32 23 36 29 20 41 4 39 25 21 11 37 38 33 13 18 17 15 9 19 24 8 42 10 2 14 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 0.12 11 0.62 12 -0.18 13 0.03 15 0.18 16 0.08 17 -0.14 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 43 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.42 6 -0.63 7 -0.8 8 0.3 9 0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 9 10 11 rings 6 13 16 18 20 22 24 rings 6 15 17 19 21 25 26 rings 28 0 0 0 1 1 0 0 1 2