44392243 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 34 35 36 37 35 8 8 7 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 15 15 16 16 17 17 18 18 19 19 21 21 21 20 13 14 13 14 15 6 7 13 22 8 14 23 9 11 24 10 12 25 10 26 27 28 29 12 30 31 16 17 18 32 19 33 20 21 20 34 35 36 37 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 5 6 7 13 22 1 1 6 5 14 8 23 2 1 7 5 9 11 24 3 1 8 6 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 34 35 36 37 6.0796 -0.2641 -0.5123 0.0246 -2.138 -2.2144 -3.0571 -3.2007 -2.6368 -2.7293 -4.4453 -4.519 -0.6777 -0.7958 1.4432 2.1039 2.1625 3.4836 3.5421 4.2026 4.1483 -2.4351 -2.5333 -3.0499 -3.3154 -3.2909 -1.619 -1.7593 -3.4348 -5.2964 -5.4355 1.5575 1.6906 4.0873 4.6281 4.893 3.4325 -0.3629 1.9985 -2.4496 -0.2392 0.5259 -0.9551 1.3767 -1.1281 1.2078 -0.2812 0.7724 -0.5244 0.8858 -1.342 -0.2563 0.9057 -1.4355 0.8884 -1.4529 -0.2909 2.157 0.6362 -1.5626 2.432 -2.1791 1.8038 1.579 -0.6294 -0.3882 1.3449 -1.0977 1.8232 -2.3499 -2.3788 2.0319 2.4713 2.9807 0.3956 -1.2068 0.174 -0.4846 -1.0063 -0.6013 -0.0972 0.581 1.383 1.789 -0.22 0.1283 -0.906 -0.2654 -0.2741 0.1247 -0.469 0.329 -0.2647 0.1343 0.7565 -2.0579 -1.4584 -0.3867 0.8634 2.0324 1.5478 2.1615 2.6233 -0.5627 0.0943 0.3205 -0.8145 -0.4296 1.7327 0.0178 0.8563 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A55F3300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 72.7159 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334565885597828440 10366900 7 17894351064435011272 11132069 177 18114185228827568511 11315181 36 18333169466421277784 11370993 70 18342175570132447387 12011746 2 18333445430986479509 12107183 9 17553776057652111570 12236239 1 16774076259043224134 12251169 10 18341895203489128214 12507557 5 18273210902567048024 12633257 1 18411128144050772226 12670546 177 11743827084665111690 12670546 56 17131833131943427322 12788726 201 14346060993538952133 128620 24 9871746892923872706 13140716 1 18337388365810058674 13214271 11 18334856108689418447 13224815 77 18113341916209557246 13675066 3 18261114088275069415 14341114 176 18412268363019928944 14386348 63 18040718056471845746 14787075 74 18059289985013192611 14790565 3 17759246589288606484 15163728 17 15409793362413064609 15196674 1 18410854390728810444 15238133 3 17203619172627200696 15309172 13 18410577270928357983 15375358 24 18113613486944255909 15788980 27 15068620483254986790 16945 1 18188793677473986527 1813 80 17095242527532602596 18186145 218 18130797715504418982 19862831 5 11600009846907389860 200 152 18059849563448870295 20775530 9 13988365852367738697 21033648 29 18337092510866544896 21267235 1 18411143541134098798 21682296 61 18056203471270235318 22854114 59 18342176665385725514 23402539 116 18412254056172746791 23557571 272 17385999525575747500 23559900 14 18343297080746139816 350125 39 18410011031673618244 351380 180 18343300349078861595 3545911 37 18272932726067152686 4214541 1 18413669119263770986 474 4 18201999923939987074 5104073 3 18410571825236680178 542803 24 12463568487250260922 69090 78 18342172280303660047 9709674 26 18343025501411444270 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 421.39 10.53 1.95 1.11 9.14 0.06 0.24 0.75 2.16 0.55 0.01 -0.75 0.23 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 925.156 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.11 11 -0.29 12 -0.29 13 0.57 14 0.57 15 0.12 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.57 20 0.11 21 0.14 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.24 5 0.06 6 0.06 7 0.14 8 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 5 4 5 6 13 14 rings 6 15 16 17 18 19 20 rings 8 5 6 7 8 9 10 11 12 rings 21 4 2 2 0 0 0 0 1 1