9982 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 7 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 2 6 16 3 5 13 4 14 15 7 8 17 18 19 9 20 21 10 22 11 23 24 25 26 12 27 12 28 29 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 3 5 13 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 2.7012 1.3635 0.3026 -1.1167 1.2785 3.7214 -1.7593 -1.7505 5.1127 -3.0703 -3.0616 -3.7214 1.206 0.4395 0.4483 2.7762 0.2727 1.5415 1.9073 3.7253 3.5749 -1.2597 -1.25 5.2405 5.3157 5.8664 -3.584 -3.5692 -4.7423 0.254 0.0515 0.3431 0.2014 -1.3782 0.0451 1.3026 -1.0271 0.252 1.1718 -1.1578 -0.0584 0.7484 1.3606 -0.3201 1.1996 -1.6159 -2.1168 -1.5443 -0.9783 0.7276 2.2639 -1.8886 1.273 -0.4419 0.0835 2.0276 -2.1152 -0.1602 0.4359 -0.1283 0.9486 0.4532 -0.6631 -0.5779 -0.0901 0.5502 -0.0158 -0.548 0.0922 -0.4569 -0.9626 1.3406 1.8128 0.8103 -1.0197 0.1026 -1.5429 -0.9614 -1.4232 -0.1674 0.983 0.3593 0.8071 -0.792 -0.9761 0.1646 -0.8134 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000026FE00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.1671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11062470 55 17385442128824940182 12162725 195 17894638075513978476 12897270 3 18413388735129599785 12932764 1 14117515385671682482 13024252 1 17095244726866944529 15775835 57 17095236991156240101 17134986 127 17253423505854455797 18534176 82 18334298690564255403 200 152 17275382101506007237 20201158 50 18272370862735234463 20279233 1 18272375265013409486 20300324 65 18333732441907080621 20645476 183 17385435544999194115 20645477 56 18334576794208195797 20645477 70 17845659140713012654 20871999 31 18335408081165152871 21061003 4 17703794764233499161 21119208 17 18186519912369413452 21293036 1 17918274255575107012 22485316 2 13254801213635864756 23402539 116 18186794799040436967 23402655 69 18200305516497784221 23557571 272 18409453570160783197 23559900 14 18339921511893854010 265663 24 18040712572115191466 573450 72 18040984129848801272 57812782 119 18413109472256199380 58051976 378 18342176652711853046 6333449 129 18409729556358940009 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 241.97 8.19 1.26 0.85 8.31 0.11 -0.03 -0.66 1.26 -0.86 0.11 -0.01 0.01 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 480.732 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 144.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 14 25 13 20 26 5 21 19 4 7 17 16 3 11 6 1 24 23 8 9 27 18 10 15 22 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.9 10 -0.15 11 -0.15 12 -0.15 16 0.36 2 0.27 22 0.15 23 0.15 27 0.15 28 0.15 29 0.15 3 0.14 4 -0.14 6 0.27 7 -0.15 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 3 1 1 cation 1 1 donor 6 4 7 8 10 11 12 rings 12 1 0 1 0 0 0 0 1 1