7406027 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 38 8 8 8 8 8 8 8 8 7 6 6 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 5 -1 7 -1 9 1 1 1 2 2 3 3 4 4 5 6 7 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 22 24 26 27 27 28 13 15 22 36 23 37 24 38 21 25 9 9 26 11 12 14 13 16 15 17 18 20 21 19 22 29 24 30 23 31 25 32 26 33 27 23 25 28 28 34 35 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 2 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 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 30 31 32 33 34 35 36 37 38 -2.7632 -2.4722 -4.8841 1.7176 0.8476 -0.8188 5.1549 3.5933 4.0204 -0.197 -1.4099 -0.337 -2.6315 1.121 -1.6497 -1.3787 0.7956 -3.795 -1.8062 1.9285 1.5712 -2.5386 -3.747 0.664 -0.6636 3.1939 2.8366 3.6479 -0.4477 1.7847 -4.737 -2.7735 1.5592 3.2168 4.6276 -1.5566 -4.6648 1.3741 1.1988 -4.2699 -3.029 4.5652 -0.3316 5.4772 -2.2226 -1.5686 -1.7385 0.0875 -0.7553 1.4323 -0.1543 -0.4741 2.0138 -2.1526 2.36 -0.9137 3.3355 -0.8321 -0.6529 -2.9165 -2.2969 3.6866 4.2694 -1.3721 -1.1931 -1.5525 -2.6635 1.9804 -0.4244 3.7667 -0.6859 -1.3451 -1.9702 -4.5234 -3.9674 5.4619 -0.4149 0.1716 -0.4311 0.1557 2.8414 -0.4404 -1.1872 -2.5847 -1.4171 0.2061 0.0445 0.0478 -0.2579 0.5247 -0.2713 0.1855 0.1849 -0.4175 -0.4309 -0.5523 1.8304 0.027 -0.2745 0.0299 -0.2926 -0.322 2.0606 0.9843 0.4207 0.4186 -0.6531 -0.6663 -1.5657 3.0697 1.2014 0.3793 -0.2966 -0.0002 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007101CB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.9402 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.039 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17552369773527013393 10319926 262 17907825485572536626 10411042 1 18337099150917535699 107951 10 17693945089800131631 1100329 8 18337381665882876265 11049842 53 17329143568977146762 11488393 25 17616548684184429106 11640471 11 17245287205829045788 12160290 23 17912905215626645849 12173636 292 17761201120865435308 12539773 59 17535782635747085676 12553582 1 18408602552640740963 12788726 201 18188778219021947483 13009979 54 17751903740909738402 13140716 1 18337377284910726593 13761468 95 17030239172797548270 138480 1 15169379320702292025 13911987 19 17830168009504355941 14022347 108 18337099112494763331 14114211 68 16972251964045831452 14251757 5 18265060140991581399 14790565 3 18123196693007128557 14955137 171 18191612842298896011 15297060 5 17404870250560168200 15324884 4 17845068719911044298 15475509 8 18271814463271500183 15664445 248 18194967567848928042 16752209 62 18119237377214335043 17818456 19 17685760334197463394 1813 80 18341613749818916763 19319366 153 17459752519156511211 19591789 44 17619626883113476153 20101258 96 18337688458905280914 20567600 347 17252299211958783283 20600515 1 18268688581193208081 20905425 154 18337379556494849264 21033650 10 18046369456656874166 21421861 104 17972586964955092961 23366157 5 17898843814975115109 23557571 272 18270951355069976986 23559900 14 18268705185679458743 23598288 3 17899421887144545226 255183 451 18199475544043368231 3178227 256 18264777563379985161 38695281 34 17187846961346150055 4280585 95 18411131476687151718 59755656 215 17901941164657674149 6138700 20 17903351851552388864 621550 5 17989491805412596666 6442390 28 17621317940307985825 7364860 26 17977096087498896995 81228 2 18270382898652107313 9981440 41 17399795999511976616 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 524.29 6.98 6.32 1.5 2.89 8.32 0.34 -8.65 -2.46 -4.03 -0.87 2.29 -0.87 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1188.276 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 272.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.16 10 -0.06 11 0.03 13 0.08 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.53 20 -0.15 21 -0.17 22 0.08 23 0.08 24 0.09 25 0.54 26 0.13 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 38 0.45 4 -0.53 5 -0.83 6 -0.57 7 -0.52 8 -0.52 9 0.91 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 1 6 acceptor 1 7 acceptor 1 7 anion 1 8 acceptor 6 1 10 11 12 13 15 rings 6 11 13 16 18 22 23 rings 6 12 15 17 19 24 25 rings 6 14 20 21 26 27 28 rings 28 0 0 0 0 0 0 0 1 28