756156 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 17 17 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 2 3 3 4 4 5 6 6 6 7 7 7 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 10 19 8 9 5 8 9 8 10 11 9 12 13 14 15 20 16 21 17 22 18 23 18 24 19 25 19 26 27 1 1 1 1 1 2 2 1 1 2 1 2 1 2 1 1 1 1 2 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 -3.7196 6.4227 -0.1507 -1.0304 0.346 -2.5192 2.1693 -1.2747 0.8093 -3.6937 -2.5566 2.4257 3.2282 -4.8836 -3.7466 3.7408 4.5434 -4.91 4.7997 -1.6704 1.6273 3.0515 -5.7996 -3.768 3.926 5.3587 -5.8365 -2.1455 1.1441 0.1735 -1.8439 -1.9727 0.1303 -0.3092 -0.5751 -0.7738 -0.4834 1.4798 1.0372 -1.2064 0.24 2.2032 1.4865 -0.7572 1.5834 0.5893 1.9921 1.7659 -2.2602 -0.2274 3.2486 2.5385 -1.4674 2.1466 -0.8264 -0.3177 0.0368 0.4377 0.4257 0.1086 0.0663 0.2067 0.1889 -0.348 0.4827 -0.1922 0.2062 -0.4287 0.4018 -0.311 0.0875 -0.0538 -0.1711 0.8508 -0.3073 0.4079 -0.7814 0.6956 -0.5126 0.1988 -0.116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B89BC00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.5117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18334574625154421421 10411042 1 17762338420027756363 10595046 47 18411979191224440526 11089746 13 18409727396386256368 12107183 9 17761771767347218042 12236239 1 18335136479490216627 12390115 104 17845106073690407377 12403259 415 17917706946071651232 12507557 5 17530971301828994149 12596602 18 17095243631081163520 12916748 109 18410300198182037691 13073987 5 18334857229644500514 13167823 11 18411415111573573830 13583140 156 16515685584565622633 14251764 18 18259979397709609424 14528608 73 18412262852676985108 15183329 4 18340775849761317230 15196674 1 18410012122067517768 17834072 33 18412261757349450790 200 152 18060136561189176811 20281389 69 17967811652806868180 20300324 65 18272931639730447181 20645477 70 17274835606195010774 21033648 29 16226316071354500181 21267235 1 18410301323616664291 23402539 116 18413102887749549084 23402655 69 18413387631439075350 23557571 272 18059862795916029103 23559900 14 18201431527978883120 245318 6 17171820364350024804 26918003 58 11530477839610388766 2916195 48 18272363222400073336 300161 21 18408317787676409132 3004659 81 18336831893136870086 335352 9 18335986394507008502 34797466 226 17489874872807912996 351380 180 18412262839512735524 3545911 37 18411702092676895076 4073 2 18113905996209343818 4214541 1 18411981360061482173 441001 317 18413389851620844656 474 4 18040438801755960717 4990 188 18131637768247410646 5104073 3 18333730217414624578 542803 24 18410291406505347436 59755656 520 17603302665419323939 6328613 192 18115316695677438460 633830 44 18334011661931405166 77779 3 18411982455309830142 83771 10 10087638191249634026 9709674 26 18412270549058530014 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 378.92 13.13 2.16 0.72 8.68 0.14 0.04 -5.11 1.97 -1.67 -0.04 -0.17 0.06 -0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 820.856 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 210.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 3 5 4 1 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.28 4 -0.34 5 -0.34 6 0.05 7 0.05 8 0.43 9 0.43 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 5 3 4 5 8 9 rings 6 6 10 11 14 15 18 rings 6 7 12 13 16 17 19 rings 19 0 0 0 0 0 0 0 1 1