46937087 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 36 37 38 8 8 8 8 8 7 7 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 1 1 1 2 -1 4 -1 6 1 7 1 1 1 2 3 4 5 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 18 19 19 19 20 15 38 6 6 7 7 17 18 9 11 13 21 10 22 23 12 24 25 15 16 14 26 27 28 29 30 19 31 32 17 18 33 20 20 34 35 36 37 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 8 9 11 13 21 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 36 37 38 -0.4888 -3.6429 -2.2609 -1.1588 -2.7843 -2.6321 -1.8272 1.0631 2.4102 2.8172 -0.0953 4.1495 0.7627 4.5946 -0.8211 -0.4297 -1.8812 -1.4898 5.9303 -2.2154 1.1911 2.3746 3.1928 2.9006 2.0523 4.0666 4.9261 0.702 1.5494 -0.1872 3.8306 4.6663 0.1439 6.7265 6.1971 5.8859 -3.0455 -1.0725 -2.4279 -2.4364 -2.5935 3.7102 2.9144 -2.0486 2.7476 -0.2833 0.2264 -0.4638 -0.0766 0.0822 0.3731 -0.5586 -1.1629 1.2191 -0.9536 1.4286 -0.0383 0.3421 -1.354 1.3115 0.0505 -1.5448 -0.3099 1.167 -0.0794 1.4643 0.1352 0.0112 -0.3814 -1.6448 2.0575 -0.234 -0.5295 1.0407 0.483 -3.0828 -0.9756 0.1741 1.8724 0.1562 1.3987 0.8061 0.6048 -2.0349 -1.4793 -0.1707 -1.0743 0.3496 -3.3879 1.6658 -0.5857 -0.6808 0.2964 0.2012 2.1739 0.6899 -2.2364 -1.3209 -2.2288 -0.3348 0.5985 0.4916 -0.4084 -3.315 -4.1124 -3.7974 2.4322 1.5342 -1.0675 1.4488 3.1148 2.3526 1.3795 -0.5605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC33FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.6646 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.984 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 17750787933932824030 10928967 22 16807841041921365642 11036077 4 18044636638968053058 11127187 94 11386365924552793902 11578080 2 16916240875000431907 11582403 64 17482526621788019420 11725454 13 17487043471441939908 12549972 3 17771089119355282142 12553582 1 17908180837764707551 12596599 1 17748827385021917210 12716301 132 18126315010834733188 12824470 246 17460045182243777155 12892183 10 18341602716817969170 12895836 83 9871478633493642314 12930653 34 18342453704120636098 13083527 12 17914613010687833767 13140716 1 17980800243679023913 13583140 156 17917701371805825050 14178342 30 18262801766137152450 14787075 74 17180272395983605172 15295992 7 17487351330571243078 15342168 16 15195293066144229578 15475509 35 16957903840120328571 16945 1 17979113489699393029 17780758 139 18189875584083661826 18219364 16 16773789299488274352 20600515 1 18057615450136741883 20693207 138 11963690893259458384 21304303 282 18120914141522295717 21401589 2 17631723860007882432 21650355 55 18410008883430094155 23419403 2 18047447192262045525 23532345 11 18336837402841244222 23557571 272 18057910007224958293 23559900 14 18127995026232203734 266924 78 15505512635089483495 27216 239 17774706607200036224 2748010 2 17911554118105896925 3071541 236 18190482501211194157 3187 122 18341598365462392512 6049 1 17272323221508143092 633830 44 13901921011726281508 7097593 13 18116151074319621488 81228 2 17981364207239335129 84936 31 13194056576224692718 90316 7 18270687583320829483 9841814 1 17763491773354317155 9981440 41 17416386676855905522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 372.28 7.62 3.06 2.42 13.84 1.4 -1.63 -1.66 7.09 -4.88 1.49 1.62 0.09 -0.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 758.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 49 42 8 46 3 16 13 38 32 26 39 37 48 11 33 43 4 20 45 36 17 31 29 12 22 47 40 6 41 9 7 27 15 18 30 19 14 2 25 10 23 24 35 21 28 5 44 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 11 -0.14 15 0.08 16 -0.15 17 0.13 18 0.13 2 -0.52 20 -0.15 3 -0.52 33 0.15 37 0.15 38 0.45 4 -0.52 5 -0.52 6 0.91 7 0.91 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 donor 1 13 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 5 8 9 10 12 14 hydrophobe 6 11 15 16 17 18 20 rings 20 1 1 0 0 0 0 0 1 4