9582581 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 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 7 7 8 8 11 11 11 12 12 13 13 14 15 15 16 16 17 10 4 9 18 6 9 22 8 9 10 14 12 17 10 11 19 20 21 13 14 15 23 24 16 25 17 26 27 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 6 -1 3 14 12 24 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 -3.6451 -2.7043 -0.4431 -4.0292 -1.9283 0.6469 3.0309 -4.3329 -1.7071 -3.2566 -5.7657 3.0683 4.2083 1.7497 5.4264 5.448 4.2338 -2.4488 -5.9627 -5.9656 -6.4329 -0.3361 4.1795 1.7579 6.357 6.3856 4.1962 2.2135 -1.5468 -1.1268 -1.2757 0.6911 -0.3453 0.9787 -0.0164 -0.5948 1.0511 0.4273 -0.3638 -1.1328 -1.0215 -0.462 0.9283 1.5958 -2.5299 1.0296 1.023 -0.4392 -2.1375 -2.2166 -2.1281 -1.0215 1.4722 2.6802 0.0047 -0.0013 0.0013 -0.0029 0.0023 0.001 -0.0026 -0.0021 0.001 0.0016 -0.0029 0.0006 0.0026 0.0014 0.0013 -0.002 -0.0038 -0.0022 -0.8939 0.8918 -0.0072 0.0004 0.0051 0.0024 0.0028 -0.0031 -0.0063 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009237F500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.6288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18261388927970542933 10354089 29 18113338613659333248 10595046 47 18410854386544814230 12107183 9 17687741645249109738 12596602 18 16660648496069830256 12916748 109 18408327678637990786 13081056 2 18410856555582335596 13167372 99 18270685259654183225 13167823 11 18409163312076464658 13897977 58 18410575098091299773 14251764 18 18187078469536583658 14252887 29 13912317959324028778 14341114 176 18408610266069168816 15196674 1 18410856560025190752 17834072 33 18413386557655163750 17834072 8 18272940406101557566 17844677 252 18412553084960104304 19489759 90 15574710284031293989 20281389 69 18261109656153981261 20300324 65 18343580763710456831 20645477 56 18410014321286023647 20645477 70 17417540107767347366 21267235 1 18410019831307103666 212847 35 18410575102618570560 21652331 79 18408603660335926405 23402539 116 18341044194363835535 23402655 69 18342457063011414758 23559900 14 18341045302343903120 245318 6 16738064169701218388 26918003 58 11025794306022300078 300161 21 18187356632070453867 351380 180 18410011052599503584 3545911 37 18411702080092576134 4073 2 18040722510886240898 4214541 1 18410856546839439620 42788 4 18410856564061571782 474 4 17749676280754235844 5104073 3 18408885127091728106 542803 24 17632861918797912026 54446538 1 18410291402284525488 77779 3 18410575089327493222 90127 26 18335713732222817018 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.1 14.34 1.65 0.58 1 0.42 0 2.92 -0.01 -0.26 0 0.05 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 666.153 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 27 33 11 7 24 25 22 34 4 28 6 30 21 32 26 13 31 29 2 14 20 17 18 19 5 3 15 16 12 8 9 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.78 11 0.06 12 0.4 13 -0.15 14 0.3 15 -0.15 16 -0.15 17 0.16 18 0.4 2 -0.41 22 0.4 23 0.15 24 0.06 25 0.15 26 0.15 27 0.15 3 -0.41 4 -0.49 5 -0.66 6 -0.49 7 -0.62 8 0.39 9 0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 2 4 5 8 9 10 rings 6 7 12 13 15 16 17 rings 17 0 0 0 1 1 0 0 1 6