5309919 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 8 7 7 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 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 8 8 9 9 10 10 11 11 13 13 14 15 15 16 16 17 18 18 18 12 6 12 20 7 12 21 7 8 19 9 10 11 13 18 15 22 16 23 14 24 14 25 26 17 27 17 28 19 29 30 31 2 1 1 1 1 1 1 1 2 3 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 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 25 26 27 28 29 30 31 0.531 -0.6245 1.6852 3.2958 -7.1246 -1.9628 3.0388 4.6028 -2.9732 -2.2906 3.9938 0.5362 5.646 5.3271 -4.3112 -3.6287 -4.639 4.9079 -6.01 -0.4656 1.5315 -2.7322 -1.5685 3.7375 6.6824 6.1163 -5.0875 -3.87 5.4832 5.4828 3.9879 1.024 -1.0142 -1.01 0.722 0.8996 -0.6194 -0.598 1.0672 -1.5812 0.7365 -1.5926 -0.2028 0.1553 -1.1982 -1.1871 1.1304 0.1685 2.5281 0.5718 -2.0188 -2.0153 -2.6412 1.5404 -2.6466 0.4752 -1.944 -1.9487 2.1909 2.7968 2.797 3.1219 -0.0015 0.0001 0.0001 0.0004 0.0008 -0.0002 -0.0002 0.0006 0.0005 -0.0008 -0.0004 -0.0006 0.0006 0.0001 0.0005 -0.0007 0 0.0006 0.0004 0.0008 0.0003 0.0011 -0.0012 -0.0007 0.0008 0 0.0011 -0.001 0.8923 -0.8911 0.0008 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005105DF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.8968 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.575 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18413106190516271270 11287383 113 18409168831040485026 11315181 36 17918277562552414187 12107183 9 17690843358982301714 12236239 1 18411136948427786719 12616971 3 18201711869247576110 13167372 99 18342460283588475689 13167823 11 18411979169966180574 13533116 47 17917711245344989634 14251732 16 18337112371153556587 14341114 176 18408890645829355401 14528608 73 18341051917094497460 14933364 13 18408606963350146433 15048467 5 18410855477350456357 15183329 4 18343587321619161377 15196674 1 18410856589720417378 17834072 33 18341893017350858934 17844677 252 18411707556144489832 19427546 62 18336266855507589498 20281389 69 18260829276668244237 20621476 66 18271529702692547137 20645477 70 18342460301422537518 21150785 3 13470401206179185248 21267235 1 18411144597917547630 21315763 28 18411417289585716267 21315764 268 18334289842668271540 220451 1 16950000335416566506 23402539 116 18272364283246192535 23536379 177 18410855447528278643 23559900 14 18342170102644185528 239999 70 18343306942708840102 245318 6 16810683614191528284 29717793 49 17846785087721661158 300161 21 18410851075008932515 3004659 81 18409730643270528618 34797466 226 17846788424573893404 3545911 37 18408887325735109718 4073 2 18040721419711281650 4214541 1 18410856546760162438 42788 4 18410573980946336519 4463277 17 18409449181020483665 5104073 3 18408323310767099282 542803 24 18409728465041744390 54446538 1 18412825750679602000 59755656 520 17167861971954815043 77779 3 18410856572894138474 9971528 1 17894632565366233116 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.22 16.8 1.82 0.59 6.71 0.44 0 3.95 0 -1.72 0 -0.01 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.297 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 3 8 6 7 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 -0.15 11 -0.15 12 0.69 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.07 18 0.14 19 0.48 2 -0.55 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.55 4 -0.62 5 -0.56 6 0.12 7 0.43 8 0.17 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 4 7 8 11 13 14 rings 6 6 9 10 15 16 17 rings 19 0 0 0 0 0 0 0 1 5