4458200 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 9 9 9 9 9 8 7 6 6 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 2 3 4 5 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 19 20 21 22 19 20 21 22 23 12 12 17 30 9 10 11 24 10 12 25 26 27 13 14 15 28 16 29 18 31 18 32 19 20 33 22 21 23 23 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 8 9 10 11 24 3 1 9 8 10 12 25 3 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 1.2911 2.0346 4.6895 3.9476 5.6518 0.2827 0.2657 -2.5084 -1.7566 -2.5821 -3.7045 -0.2885 -3.5445 -4.9844 -4.6641 -6.1039 1.6277 -5.9437 2.1168 2.4952 3.8552 3.4767 4.3461 -1.9351 -2.146 -3.4508 -2.0741 -2.5521 -5.1428 -0.3414 -4.5395 -7.1007 -6.8155 -2.3539 2.2299 1.7193 -2.8518 -0.819 2.4346 0.2032 0.9321 1.3034 2.3322 0.0504 1.3976 -1.3293 0.6048 -2.1544 -0.2205 -0.0553 -1.6001 -1.3497 0.9818 0.7238 -1.6079 -0.5711 0.8209 0.9688 2.6986 3.1049 -1.7719 1.6723 -0.6136 -3.2285 0.2101 -2.2428 -0.6069 0.3932 0.7274 -0.2672 0.3973 -1.0452 -0.2838 0.457 -0.7834 -0.0683 0.3465 -0.7249 0.2169 0.3705 0.1109 0.2646 -0.1117 0.1348 -0.2796 0.2278 0.3997 -0.1076 0.2319 1.3755 -1.7408 -0.6015 0.4988 0.1976 0.4924 -0.264 0.0103 0.2883 0.0537 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004406D800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.5363 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18340474669532935208 10835480 77 18410283723342397517 11552529 35 17989201586151561247 11963148 33 18335133194363605090 12107183 9 17767415582376655049 12596602 18 17346883376956813395 12623949 98 18130236972985275774 12892183 10 18131347497062224392 12916748 109 10303810995291831053 13402501 40 18409168813829246675 13464513 79 18334576841415477520 13533116 47 18343022229131135057 13544653 18 18336553789229309097 13583140 156 17917419935325863361 13685833 64 18261116309712301411 14251764 30 17914630366856977534 14341114 176 18342744009217525201 1454969 45 18262240048860626436 14790565 3 17471298825857698796 15196674 1 18410857663995218723 15352361 1 18408605868481645579 15880784 105 18343869917883036363 15927050 60 17550107404210431468 17857418 61 18410573985657885827 1813 80 17458347442133351445 18222031 100 17749389273722790388 19141452 34 18410015416924618753 20028762 73 18271803557643589511 20261772 1 18202279233968610647 20403669 9 18334014977994063923 21033650 10 16154550844562571101 21065198 57 18267022756378453865 21197605 99 18196656408956487107 21267235 1 18412831261628850014 21673915 165 18411701002066503267 221490 88 18340204069075670846 22224240 67 18270391828068808184 23402539 116 18333165072743561075 23522609 53 18046659791592317652 23559900 14 18411130343005832697 239999 70 18202572769772469326 2637199 183 10231766582535077349 2871803 45 18186517687850823155 3004659 81 17967532398053546565 316301 35 18263078834382738506 350125 39 18412544344907554180 3633792 109 18340198602215416157 4073 2 18260553367805703907 4214541 1 18411420575399546457 4325135 7 18040720285929306860 5104073 3 18270391681833938872 5283173 99 17968928692164654557 59755656 520 13326851124072759429 9709674 26 18261681471262572283 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 426.11 13.51 2.72 0.77 5.72 0.3 -0.05 5.92 2.59 -0.56 -0.36 -0.04 -0.17 0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 936.877 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 229.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 5 16 4 12 14 10 15 8 13 9 3 11 7 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 33 1 -0.19 10 -0.2 11 -0.03 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.15 19 0.19 2 -0.19 20 0.19 21 0.19 22 0.19 23 0.19 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 29 0.15 3 -0.19 30 0.37 31 0.15 32 0.15 33 0.15 4 -0.19 5 -0.19 6 -0.57 7 -0.55 8 -0.07 9 -0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 6 acceptor 1 7 donor 6 11 13 14 15 16 18 rings 6 17 19 20 21 22 23 rings 23 2 0 2 0 0 0 0 1 2