286520 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 8 8 8 8 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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 9 10 11 12 13 14 14 15 17 17 17 18 18 18 16 17 10 11 16 6 10 11 7 8 12 19 13 20 12 13 16 14 15 21 22 15 23 24 18 25 26 27 28 29 1 1 2 2 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 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 3.8557 -2.6685 -3.2462 3.7253 -2.4415 -1.0238 -0.5053 -0.1617 1.7375 -3.0872 -3.371 0.8755 1.2191 -4.526 -4.6939 3.177 5.2855 5.8496 -1.1463 -0.5306 1.259 1.852 -5.294 -5.6257 5.6175 5.6278 5.5096 5.4994 6.943 0.4557 2.3783 -2.0414 -1.7622 0.0962 -0.1027 -1.353 0.9546 -0.4889 1.2873 -0.874 -1.5461 0.7615 1.0385 -0.2378 -0.6898 0.3844 1.7393 -2.1901 1.9327 -2.5264 1.6113 1.7811 -0.742 -0.3675 0.1008 2.5044 2.0438 1.7208 -0.1419 0.6007 -0.6639 0.4607 -0.0146 0.0329 0.3698 -0.2576 0.1257 0.2497 -0.3316 0.4164 -0.2113 0.0786 -0.253 0.173 -0.1312 -0.5023 0.6286 -0.5505 0.687 -0.4513 0.2159 -0.4473 -0.8555 0.8701 0.2034 -1.4941 -0.5039 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00045F3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.8292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18259981540149496197 10366900 7 17417804037559598891 10912923 1 18410571764901409250 11401426 45 18333729126086722663 12107183 9 17690279309596159506 12236239 1 18334857212147723679 12390115 104 17773049574652959553 12916748 109 18411144623159661898 13167823 11 18410290268460833578 13760787 19 18341891887653329150 13897977 58 18413390925805741201 14528608 73 18410576223573367060 15196674 1 18408885096641827802 15536298 74 18340205194035407310 17834072 33 18411981381958337828 200 152 18411973664255418007 20300324 65 18343302582709840153 20645477 70 18340488855493701006 21267235 1 18338242565690357827 2297311 6 17775293780605353013 23402539 116 18412258467130247662 23402655 69 18411979148174384830 23557571 272 17489596640468181209 23559900 14 18200305640804084984 245318 6 17026860760166060700 296302 2 18408042900857809654 300161 21 18334006194574648220 34797466 226 17560808774747380284 34934 24 18334852771700152757 3545911 37 18411419518404860469 4214541 1 18340486681606759088 474 4 17822296820535117788 4990 188 18060145323565915806 5104073 3 18335421227305782834 633830 44 18335701590129153782 77779 3 18412263900316754186 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 341.97 11.42 1.95 0.69 9 0.09 -0.01 3.66 -1.23 -0.16 0.12 -0.07 -0.01 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 736.599 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 187.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 14 8 9 2 6 13 7 5 4 3 10 12 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.43 10 0.62 11 0.62 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.63 17 0.28 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.24 6 0.12 7 -0.15 8 -0.15 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 5 10 11 14 15 rings 6 6 7 8 9 12 13 rings 18 0 0 0 0 0 0 0 1 1