117516 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 17 17 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 14 15 16 17 18 26 27 19 28 29 8 9 20 21 10 12 11 13 16 22 17 23 14 24 15 25 18 19 18 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 2 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 3.6936 -3.6915 3.6926 -3.6904 4.7782 -4.776 0.001 1.2514 -1.2694 1.836 -1.8338 1.8363 -1.8342 3.006 -3.0038 3.0055 -3.0035 3.5905 -3.5884 -0.0046 -0.0047 1.3782 -1.3732 1.3788 -1.3739 5.1997 5.2001 -5.1981 -5.1977 2.7293 -2.7293 -2.7296 2.7296 -0.0003 0.0002 0 0 0.0001 -1.2081 1.2081 1.2078 -1.2078 1.2078 -1.2079 -1.208 1.2081 -0.0001 0.0001 0.8646 -0.8646 -2.1488 2.1459 2.1485 -2.1457 -0.8773 0.8766 -0.8767 0.8773 0.5729 0.573 0.5743 0.5745 1.2781 1.2784 -1.8262 -1.0133 -1.0001 -0.6331 -0.633 -0.6334 -0.6334 0.1265 0.1267 0.127 0.1271 0.5068 0.5069 -2.5048 -2.5048 -0.9312 -0.9329 -0.9319 -0.9336 1.5535 1.5532 1.5532 1.5535 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001CB0C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.319 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18267022936745520074 10498660 4 11959726032596535467 10756046 5 9223240645273298502 10759866 29 18341620325841244696 1100329 8 15384437206319890767 11370993 144 18337388214995359060 11405975 8 18410575041718687482 11552529 35 18341046414835748351 12107183 9 17978509732691837600 12251169 10 18410855460128162157 12363563 72 15430308174300715790 12403259 118 18201991149111103736 12507560 40 18271246027821831062 12633257 1 18266458698291347648 12892183 10 18338516442653130772 13103583 49 18188762839207907584 13140716 1 18410856516690116829 13533116 47 18408040706604586867 13583140 156 18337378387994427492 14178342 30 18334016085932115559 14223421 5 18410011065310280454 14251764 38 18129664067735829929 14289901 80 18410855498782867690 14341114 176 18411705357178996874 14341114 328 18342182223026044521 14420673 8 17975701588770048490 14790565 3 18338797948745230116 14866123 147 16467557388096584274 15209289 33 17749393620182162850 17492 89 18409449210526943227 17804303 29 18191314783757298663 1813 80 16660653916371058782 18186145 218 13398640467021243476 19050596 39 18410856598305057782 19862831 5 9295286140330318500 20281475 54 18113339691459183326 20361792 2 15791734109124051511 20681677 274 18408600353421890754 20715895 44 17769378219344482825 20739085 24 18187640345617013876 20871999 31 8935003663910278367 21065198 48 18410856568229724188 21065198 57 18410575054598307850 21065199 12 18410575088958046321 21756936 100 17914609712623033428 21864079 5 17917426562048944492 23559900 14 18057907773931642135 392239 28 17763183939682815090 4028521 119 12247681547979013283 4280585 95 7923705914493619000 5104073 3 18410855498782868235 58807428 26 18046644304461441883 59027123 10 9871750208533273002 5924683 9 18341888624048091303 7097593 13 18337106774457696510 90316 7 17968102980280476181 9709674 26 18342461400490949863 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 388.53 9.76 2.96 1.22 0.02 0 -0.24 0 4.66 0 0.88 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 799.905 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 227.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 2 6 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 0.18 16 0.18 17 0.18 18 0.1 19 0.1 2 -0.18 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.18 4 -0.18 5 -0.9 6 -0.9 7 0.29 8 -0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 8 10 12 14 16 18 rings 6 9 11 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 1