26300 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 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 4 5 5 5 6 7 7 8 8 8 9 9 10 10 2 3 7 11 4 12 13 6 14 15 5 16 17 6 18 19 9 8 10 20 21 22 23 24 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 7 3 11 2 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 0.5905 0.1696 -0.3159 -1.309 -2.2134 -1.7691 2.0299 2.9426 -2.6006 2.4754 0.4607 0.7781 0.3373 -0.1765 -0.0475 -1.4649 -1.5859 -3.2518 -2.174 2.6093 2.9474 3.9751 -2.259 -3.6416 3.5206 1.8209 -0.0321 -1.4928 0.9361 -1.7149 -0.7531 0.6708 0.1731 0.5971 1.6284 -0.0126 0.1768 -2.1652 -1.7861 0.8287 1.9714 -1.5835 -2.7485 -0.8995 -0.9878 1.5506 -0.1551 0.7272 2.6474 1.4146 0.14 -0.3197 0.338 0.0981 -0.4422 0.4256 -0.3444 -0.1412 -0.0296 1.0825 0.2942 -1.281 1.4097 0.7159 -0.946 -1.5256 -0.1947 1.5041 0.1884 -0.025 -1.4154 1.5052 1.8781 0.7416 0.4416 0.5123 -1.5308 -2.0892 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000066BC00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.9642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18267578181553986280 12716758 59 18342181041978603102 12932741 1 17918283055884085780 12932764 1 17774730839199655486 13839132 238 18272930522775420520 14325111 11 18411415094567394656 14390081 3 18272928289260570873 15219456 202 17989207066619254824 15310529 11 15267350642659331819 15775835 57 18333729083332410544 16945 1 18337113470301161331 19837323 101 18342458132004694739 19973954 147 18342177833764867480 20645464 45 18201995542973027528 20653085 51 16916796119518747417 20871998 184 18198908195874272959 21028194 46 18338517430611711905 21040471 1 18336266743094322999 21930827 45 18411710880290674554 22802520 49 18129678408266841822 23235685 24 18335424521646087221 23402539 116 18126825287293645887 23552423 10 18041280989219498354 23559900 14 18271250409833542582 2748010 2 18264213508849322175 276578 36 18194979439159769865 29004967 10 16917353662123978586 3248919 1 18261108599523195006 369184 2 16415485973113481583 5084963 1 18201169831062449294 6333449 129 18342452664300265273 81228 2 18265617756949250235 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 205.8 4.21 1.63 0.97 1.3 0.31 0.08 -1.23 -0.21 -1.16 -0.2 0.68 -0.06 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 403.455 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 123.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 13 12 4 9 18 3 17 11 8 6 10 2 14 16 7 19 5 15 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 12 1 0.14 10 -0.3 23 0.15 24 0.15 25 0.15 26 0.15 3 0.14 5 0.14 6 -0.28 7 -0.28 8 0.14 9 -0.3 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 1 6 1 2 3 4 5 6 rings 10 1 1 0 0 0 0 0 1 1