44460146 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 8 8 7 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 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 16 17 17 18 18 19 12 31 17 32 6 11 14 13 14 9 19 7 20 21 8 10 9 15 12 16 22 13 23 16 17 24 18 25 26 27 28 19 29 30 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 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 -3.9602 4.2499 1.8201 3.6276 -3.1979 0.5661 -0.6417 -1.357 -2.4901 -1.043 2.373 -2.869 3.4872 2.6075 -0.9754 -2.1584 4.4602 -1.7025 -2.7962 0.4301 0.834 -0.4988 1.9469 2.3929 -0.1233 -2.4663 5.4814 4.3667 -1.4229 -3.4029 -4.0789 4.9183 -1.5047 0.2071 -0.1962 0.9082 1.1036 -0.5239 -0.7337 0.3395 0.0985 -2.0457 -0.9506 -1.2231 -0.2487 0.9096 1.6696 -2.2902 -0.6001 2.7074 2.3733 0.2721 -1.4284 -2.8857 -1.8885 1.6754 1.9419 -3.3169 -0.4299 -1.651 3.7418 3.1423 -2.4689 -0.0588 -1.3303 -2.4958 1.1025 0.4353 -0.8874 1.8837 1.0249 0.4671 -0.3379 0.7898 0.1064 -0.5566 -0.2897 1.2644 0.6879 -0.0017 -1.3351 0.1227 -0.6501 2.6238 2.445 1.2126 -0.2214 1.997 1.3009 -0.1817 -0.9792 -1.6276 0.2842 -1.1169 -1.3763 -3.1503 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A6687200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.6908 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335690629156135101 10730089 88 18201164264811233814 10764073 3 16903900961360108787 11137873 295 16917075421183788806 11640471 11 17313380106654624688 12173636 292 18263911168905539965 12186901 62 18411983529336425831 12824470 246 12966257506645714093 14123260 362 17458072568552814902 14251764 38 17898023562622930276 14420673 8 9798320411732845604 14790565 3 18268140973496581033 15342168 16 16805612408416910309 15475509 35 13251934890334537877 15475509 8 18202001041306522765 15534591 1 17967822591444564299 16752209 62 18335125493322563155 16945 1 18261937640112692067 17134986 127 17832131728496427497 18186145 218 18130504154389303074 18915476 22 16557036056602176504 20361792 2 14764340548593929474 20645477 70 17060618910816602662 20693207 138 17846223275897708252 20871999 31 18412536622403199853 21095088 737 17534081914845291188 21475661 188 13697804262493903015 21524375 3 17899692358499348577 21713013 43 17918278662053446902 21864079 5 16733268945830160724 22620623 9 18130780162310450269 22802520 49 18130781244056795883 22907989 373 18263103126379582926 235170 7 17988657302294827124 23557571 272 18271796977758219712 23559900 14 18200298945598449562 27216 239 13190632697015745710 2748010 2 17614816923616822211 312425 83 18119275925125936588 4028521 119 18335414647363292804 474 4 17095523946479533114 5161694 15 18060419075859125004 5262128 65 18341904038411351468 81228 2 18410004477141906057 84936 31 16698060620445150457 9709674 26 18342733070057063584 9981440 41 17896874551295900000 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 364.33 7.56 2.45 1.59 6.82 0.62 -0.36 0.03 -4.64 -2.91 -0.02 1.4 -0.1 0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 802.854 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 23 24 19 5 18 25 26 9 7 4 12 3 17 22 2 6 10 15 13 21 11 16 20 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.53 10 -0.15 11 -0.3 12 0.08 13 0.05 14 0.04 15 -0.15 16 -0.15 17 0.46 18 -0.15 19 0.16 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 29 0.15 3 0.05 30 0.15 31 0.45 32 0.4 4 -0.57 5 -0.62 6 0.4 7 -0.14 9 0.31 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 8 1 1 donor 1 2 acceptor 1 2 donor 1 5 acceptor 3 3 4 14 cation 5 3 4 11 13 14 rings 6 5 8 9 15 18 19 rings 6 7 8 9 10 12 16 rings 19 0 0 0 0 0 0 0 1 2