646999 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 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 2 2 3 4 4 5 5 5 6 6 8 8 9 9 10 11 11 11 12 12 13 13 14 15 15 16 17 17 18 3 7 7 10 10 16 18 6 7 8 9 11 13 19 14 20 12 21 22 23 15 16 14 24 25 17 26 27 18 28 29 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 -0.5662 0.1368 0.8334 4.8891 -2.2981 -2.7984 -0.8834 -3.1683 -4.1685 1.1738 -1.897 2.5395 -4.5384 -5.0384 2.8552 3.5825 4.188 5.1585 -2.8083 -4.5758 -1.2744 -2.4705 -1.2659 -5.216 -6.1051 2.0853 3.4201 4.4588 6.2127 -1.7466 0.3188 -1.7946 -0.6531 -0.1873 1.0805 -0.4693 -1.208 1.3276 -0.5396 2.1991 -0.1103 -0.9606 0.307 1.204 -0.9925 1.5913 0.6335 -2.2039 2.3094 2.5265 3.0723 1.9069 -1.7544 0.4996 1.9473 -2.035 2.6106 0.8848 0.3603 -0.1462 0.3842 0.1371 -0.0414 0.2557 0.0402 -0.4252 0.1691 0.0762 0.6703 -0.0181 -0.5117 -0.2146 -0.3411 0.2097 -0.4252 -0.1792 -0.672 0.3953 -0.1684 1.0024 1.5162 -0.8125 -0.2829 -0.5319 0.4666 -0.6753 -0.232 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DF5700000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.6551 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18411417285001157341 12107183 9 17689997834529810522 12236239 1 18408039606997610919 12916748 109 18411426106821259114 13167823 11 18411416202584879318 13533116 47 16878213165398858499 13583140 156 16443065044869253649 13897977 58 18342460339876438541 14251764 18 18333445448931122730 14528608 73 18410012169412333148 15196674 1 18410575088958358028 17802600 8 18412259532324737560 17834072 33 18411698807116506654 18186145 218 18261107457130524566 200 152 18412822499789934711 20300324 65 18202001045031920361 20645477 70 18272092648134970350 21033648 29 16588289618549763996 21267235 1 18411145735640860351 21524375 3 18409167705695827794 21652331 79 18408604755563253317 22854114 59 17967813842527584340 23402539 116 18343014506167929351 23402655 69 18342455936996708254 23557571 272 17704360961034619589 23559900 14 18271523199732272304 245318 6 17027422618955215196 34797466 226 17203334463128860300 351380 180 18413107273106583628 3545911 37 18409732858845892852 4214541 1 18411699872184097364 474 4 17967818279461052532 4990 188 18059862757298279302 5104073 3 18409167718395834930 542803 24 18186239536835778268 59755656 520 17676204688640282923 633830 44 18407758123109621718 69090 78 18410009957467505542 7495541 125 17346030177339949602 77779 3 18411982455299222206 9709674 26 18340776978694702982 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 349.62 11.35 1.84 0.69 3.5 0.33 -0.01 1.76 -1.26 -0.36 0.19 -0.08 0.05 -0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 774.972 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 188.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 7 10 11 8 1 12 5 2 9 4 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.02 10 0.46 11 0.14 12 0.05 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 0.16 19 0.15 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.41 4 -0.62 5 0.05 6 -0.14 7 0.43 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 3 2 3 10 cation 5 1 2 3 7 10 rings 6 4 12 15 16 17 18 rings 6 5 6 8 9 13 14 rings 18 0 0 0 0 0 0 0 1 1