8805 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 11 12 13 13 14 14 14 13 11 12 5 12 19 7 8 9 10 11 9 15 10 16 17 18 13 14 20 21 22 23 24 1 2 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 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 -5.2669 -3.5522 3.5116 2.7817 1.3905 -1.3916 0.7851 0.6049 -0.6058 -0.7861 -2.8418 3.7273 -3.4949 5.1383 1.3268 1.0633 -1.0341 -1.3754 3.1456 -3.1942 -3.2194 5.3116 5.8483 5.2974 1.101 -1.2016 1.6453 -0.5966 -0.4918 -0.2838 0.7649 -1.6444 0.8689 -1.5404 -0.1756 0.4377 1.2111 -0.0948 1.7005 -2.63 1.8663 -2.4536 -1.5473 1.768 1.7488 -0.6765 0.7363 -0.7297 0.0194 -0.0047 0.0001 0.0026 0.0012 -0.0029 -0.003 0.0034 -0.0048 0.0013 -0.0056 0.0004 -0.0105 0.0032 -0.0054 0.0065 -0.0092 0.0028 0.0052 0.8804 -0.9213 0.9128 -0.0283 -0.873 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000226500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.0404 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 11132069 177 18342453755469871888 11401426 45 18343016692227109397 11471102 20 18340485573494497911 11543360 7 15697708302706636181 12119455 92 17489586757948549134 122479 349 18335142037373154498 12346645 44 18410855421826910099 13214271 11 18409449198179403439 13380535 76 18411702092972638526 14325111 11 18410573998041640774 15196674 1 18410856602832334980 15501527 16 18410857672036657145 17834072 33 18130782378518940597 17834072 8 18271813393502766732 17834076 25 18335702728057694525 18186145 218 18334853909549988332 187816 3 17346599664117440394 200 152 17561360673316996877 20645477 56 18261394417086414293 20645477 70 17917151572208977295 212847 35 18335422370316033668 23402539 116 18273489083250913268 23402655 69 18201999923628698909 23559900 14 18272090479281668766 293599 30 18412263917464974861 3545911 37 18410295792099525317 366044 4 18410573980883175987 449060 50 18409452449627765549 449060 62 18341049622959709387 4990 188 17989494017352246646 5104073 3 18336545009978533720 53812653 166 18413103952922621825 58051976 378 18342738468598904709 6430166 295 18410290311510278536 69090 78 18271803553564211150 7364860 26 18267866073650343022 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 273.26 9.67 1.57 0.6 0.26 0.2 0 -3.55 -0.03 -0.31 0 -0.03 0 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 554.234 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 159.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 11 14 7 12 6 13 8 15 3 16 2 4 9 10 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.29 10 -0.15 11 0.42 12 0.57 13 0.35 14 0.06 15 0.15 16 0.15 17 0.15 18 0.15 19 0.37 2 -0.57 3 -0.57 4 -0.55 5 0.12 6 0.09 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 1 4 donor 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 9