11560224 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 9 9 9 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 19 19 20 20 21 24 24 22 22 22 23 23 23 26 26 26 25 13 15 16 18 25 34 17 19 17 18 20 22 27 28 23 29 30 31 21 21 32 24 26 33 25 35 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 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 -3.6254 -2.9688 -1.5276 -3.5733 -4.0826 -2.0679 1.2113 3.0638 3.1032 5.313 -2.1891 3.0402 -0.869 1.5301 -3.0756 -2.6778 0.2106 1.7334 -0.6473 2.7096 0.6548 -2.7922 -3.1021 3.9406 4.1674 2.5206 -2.9732 -4.1225 -1.9207 -3.5334 -0.1129 -1.4767 0.8195 3.1549 4.8259 2.7293 2.6408 2.3534 -2.175 -2.0973 -2.6732 1.4971 0.7562 2.4793 -1.1729 -0.0564 -1.3504 -0.381 -0.1613 0.6129 -0.4011 0.1481 -1.0152 -1.2261 0.3685 -1.5456 2.0952 -1.849 0.0216 -0.8822 1.2845 0.2096 0.4501 -0.2221 0.2303 0.804 -1.6538 -2.2083 -1.9712 0.3941 -1.9309 0.146 -1.472 2.4427 0.3245 0.9468 1.9639 2.8423 1.5075 -1.3509 -0.135 -1.651 -0.5146 -0.1625 -1.0652 1.1847 0.1989 -1.2576 -1.5989 0.554 -1.9733 -1.0761 1.2185 0.1438 -1.0136 1.728 -2.0789 -0.7822 1.9562 1.453 0.9851 -2.1557 -2.819 -2.4471 0.6498 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B0652000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3537 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.397 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17974868180725994701 10366900 7 18410573972478013791 11582403 64 17403957848734035097 11796584 16 18115873984700530210 12236239 1 16225771796145598367 12553582 1 13479954763886706192 12596599 1 15936684904572860162 12788726 201 17240206560318426883 13140716 1 17202764938060647614 13583140 156 18411693275457566290 14289901 80 18040442113444875270 14468879 13 18127383792177676073 14787075 74 16592548194788207908 15295992 7 18201154352021485005 15806764 133 18343309171247947940 15842332 3 16443055076297606256 16752209 62 17603862338724057187 17349148 13 16128646423679431414 18186145 218 17203609319861206500 18219364 16 17917709106308442342 19049666 15 18340771429443624747 20028762 73 14063685435470717382 20600515 1 17824815879257934065 21033648 29 18272921722382188880 21792961 116 18198921231896575886 22112679 90 16515685532946783287 22182313 1 18201430402845131376 23493267 7 18262520286516905574 23526113 38 18128257774698192886 23557571 272 18334863809702754845 23559900 14 18259987080235237078 238 59 17559369414809837869 2748010 2 18130779075372780076 350125 39 17631729512306033046 6049 1 18342178885936669048 7615 1 16298096601241556804 81228 2 18188221948528271385 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 453.77 8.23 2.73 2.3 2.94 0.96 0.74 -0.65 0.26 -1.29 0.01 -1.16 0.24 4.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 983.954 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 249.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 17 10 13 12 9 2 8 16 15 3 4 6 5 14 11 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.34 10 -0.57 11 -0.84 12 -0.55 13 0.1 14 0.03 15 0.37 16 0.37 17 -0.15 18 0.12 19 -0.15 2 -0.34 20 -0.17 21 -0.15 22 1.02 23 1.02 24 -0.14 25 0.62 26 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.34 8 -0.34 9 -0.34 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 5 1 10 acceptor 1 11 cation 1 12 donor 6 12 14 18 20 24 25 rings 6 13 14 17 18 19 21 rings 26 0 0 0 0 0 0 0 1 2