995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 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 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 7 4 8 5 9 6 10 6 15 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1 1 2 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 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 -0.7199 0.7199 -1.4123 1.4123 -0.6957 0.6954 -1.5154 1.5154 -2.8173 2.8173 -2.9121 2.9122 -3.5631 3.5633 -1.214 1.2138 -1.0604 1.0605 -3.3475 3.3474 -3.4858 3.4858 -4.648 4.6481 -0.393 -0.393 0.8461 0.8461 2.0453 2.0453 -1.5662 -1.5661 0.8802 0.8802 -1.5182 -1.5181 -0.2943 -0.2943 3.0024 3.0025 -2.5534 -2.5533 1.8309 1.831 -2.4405 -2.4404 -0.2517 -0.2517 -0.0006 -0.0004 -0.0003 -0.0002 -0.0001 -0.0001 -0.0003 -0.0003 0.0004 0.0003 0.0002 0.0003 0.0007 0.0005 0.0002 0.0002 -0.0004 -0.0004 0.0009 0.0006 0.0003 0.0006 0.0012 0.0009 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003E300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.5035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.272 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410851066377001248 10618630 7 18410012126272690902 10967382 1 18266740362262521350 11132069 177 18411694383400399088 11471102 20 18410288138198707205 11769659 78 18410851062081787110 12032990 46 18410579482709804387 12382932 28 18413388722070585810 13140716 1 18338797814566515994 13221675 6 18410575088958189126 14144814 61 18411419505377507939 14325111 11 18410855460133572960 15196674 1 18410855464423168070 15375462 189 18259987041680751843 15442244 35 18266741268743421946 15536298 74 18343584070713961960 16945 1 18410856563935016704 17844478 74 17967821535188661677 17990270 104 18337107985437832011 200 152 18059846294984052343 20201158 50 18409165523741613155 20510252 161 18128816348132687288 20645477 70 18119520192674802143 20871998 184 18201998776872444047 21267235 1 18410583885051503654 21501502 16 18410858754373417536 21501925 9 18410845586204180730 22721475 48 18410859862469666181 2334 1 18410293631171890658 23402539 116 18342163436823267559 23463225 33 18409730659891196076 23552423 10 18262521519040767773 23559900 14 18268705014276126362 2748010 2 18411133653760407950 3312278 4 18410014333759300008 335352 9 18122626050370485341 34934 24 18410845568818485602 5104073 3 18410856559650392034 528886 8 18411695500033958194 53812653 166 18271239534053104976 63268167 104 18410859884171460185 7364860 26 18197779005953929200 8809292 202 18260834820890872355 9709674 26 18411704283242598158 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 288.11 5.53 2.14 0.62 0 0.35 0 -1.54 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 652.127 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 138.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 20 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 6 1 2 3 4 5 6 rings 6 1 3 7 9 11 13 rings 6 2 4 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1