# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'C3Q' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C0 C -12.50900 2.06200 0.12200 1.000 C1 C -12.67800 0.56300 0.38000 1.000 C2 C -12.83300 -0.17000 -0.95400 1.000 C3 C -11.44700 0.03000 1.11500 1.000 C4 C -11.26300 2.29400 -0.73600 1.000 C5 C -11.41800 1.56000 -2.07000 1.000 C6 C -10.03100 1.76100 -0.00100 1.000 C7 C -11.58700 0.06200 -1.81100 1.000 C8 C -10.20100 0.26200 0.25800 1.000 C9 C -10.35600 -0.47100 -1.07600 1.000 C10 C 8.80900 2.16000 1.76600 1.000 C11 C 8.37100 0.92400 2.23200 1.000 C12 C 8.01000 -0.06500 1.36900 1.000 C13 C 8.88800 2.41600 0.41400 1.000 C14 C 8.52000 1.40900 -0.50500 1.000 C15 C 8.07600 0.15500 -0.01800 1.000 C16 C 7.71000 -0.84800 -0.93200 1.000 C17 C 7.78700 -0.60200 -2.26900 1.000 C18 C 8.22400 0.63200 -2.74600 1.000 C19 C 8.58700 1.62700 -1.89000 1.000 N20 N 9.32700 3.65700 -0.04300 1.000 C21 C 8.45500 4.73500 0.44300 1.000 C22 C 10.72400 3.89500 0.34400 1.000 C23 C -6.51100 -0.56400 0.86000 1.000 N24 N -5.29300 -0.46800 0.29200 1.000 C25 C -4.11400 -0.97800 0.99500 1.000 C26 C -2.86800 -0.74700 0.13800 1.000 C27 C -1.63600 -1.28000 0.87300 1.000 C28 C -0.39000 -1.04800 0.01600 1.000 C29 C 0.84100 -1.58100 0.75100 1.000 C30 C 2.08700 -1.34900 -0.10600 1.000 C31 C 3.31800 -1.88300 0.62900 1.000 C32 C 4.56400 -1.65100 -0.22800 1.000 N33 N 5.74300 -2.16100 0.47500 1.000 O34 O 6.81400 -3.17300 -1.50500 1.000 S35 S 7.15500 -2.41600 -0.35100 1.000 O36 O 8.10900 -2.84900 0.60800 1.000 O37 O -6.63100 -1.07400 1.95400 1.000 H38 H -13.38600 2.44200 -0.40200 1.000 H39 H -12.39800 2.58400 1.07200 1.000 H40 H -13.56600 0.39800 0.99100 1.000 H41 H -12.95400 -1.23700 -0.77000 1.000 H42 H -13.71000 0.21000 -1.47700 1.000 H43 H -11.33600 0.55300 2.06500 1.000 H44 H -11.56800 -1.03700 1.29900 1.000 H45 H -11.14200 3.36100 -0.92000 1.000 H46 H -12.29500 1.94000 -2.59300 1.000 H47 H -10.53000 1.72500 -2.68000 1.000 H48 H -9.14400 1.92600 -0.61200 1.000 H49 H -9.92100 2.28300 0.95000 1.000 H50 H -11.69800 -0.46100 -2.76100 1.000 H51 H -10.47700 -1.53900 -0.89200 1.000 H52 H -9.46800 -0.30600 -1.68700 1.000 H53 H 9.08500 2.92900 2.47200 1.000 H54 H 8.31700 0.74600 3.29600 1.000 H55 H 7.67300 -1.01800 1.74900 1.000 H56 H 7.50500 -1.37400 -2.96900 1.000 H57 H 8.27600 0.80200 -3.81200 1.000 H58 H 8.92300 2.57800 -2.27400 1.000 H59 H 8.45900 4.74200 1.53300 1.000 H60 H 8.82100 5.69200 0.07200 1.000 H61 H 7.43900 4.57000 0.08300 1.000 H62 H 11.35800 3.12000 -0.08700 1.000 H63 H 11.04200 4.87100 -0.02500 1.000 H64 H 10.81000 3.87200 1.43000 1.000 H65 H -5.19600 -0.06000 -0.58300 1.000 H66 H -4.00300 -0.45600 1.94600 1.000 H67 H -4.23400 -2.04600 1.18000 1.000 H68 H -2.97800 -1.26900 -0.81200 1.000 H69 H -2.74700 0.32100 -0.04600 1.000 H70 H -1.52600 -0.75700 1.82400 1.000 H71 H -1.75700 -2.34700 1.05800 1.000 H72 H -0.50100 -1.57100 -0.93400 1.000 H73 H -0.27000 0.02000 -0.16800 1.000 H74 H 0.95100 -1.05900 1.70100 1.000 H75 H 0.72000 -2.64900 0.93500 1.000 H76 H 1.97600 -1.87200 -1.05600 1.000 H77 H 2.20800 -0.28200 -0.29000 1.000 H78 H 3.42900 -1.36000 1.57900 1.000 H79 H 3.19700 -2.95000 0.81300 1.000 H80 H 4.45400 -2.17300 -1.17900 1.000 H81 H 4.68500 -0.58300 -0.41300 1.000 H82 H 5.69700 -2.35000 1.42600 1.000 C83 C -7.72400 -0.03900 0.13600 1.000 C84 C -8.97000 -0.27100 0.99300 1.000 H85 H -7.60300 1.02800 -0.04900 1.000 H86 H -7.83400 -0.56200 -0.81400 1.000 H87 H -8.85900 0.25100 1.94300 1.000 H88 H -9.09000 -1.33900 1.17700 1.000