@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4078 28 31 1 SMALL USER_CHARGES @ATOM 1 O1 7.2451 -3.8767 1.7216 O.2 1 noname -0.2531 2 C1 7.5081 -5.0697 1.7457 C.2 1 noname 0.1094 3 O2 8.5771 -5.4477 2.4748 O.3 1 noname -0.1368 4 C2 6.7320 -5.9887 1.0467 C.2 1 noname 0.0182 5 C3 8.9561 -6.7658 2.5668 C.2 1 noname 0.0702 6 C4 7.0950 -7.3518 1.1237 C.2 1 noname 0.0506 7 C5 5.6099 -5.6267 0.2716 C.2 1 noname 0.0328 8 C6 10.0762 -7.1438 3.3299 C.2 1 noname 0.0865 9 C7 8.2130 -7.7538 1.8859 C.2 1 noname 0.0506 10 C8 6.3539 -8.3388 0.4397 C.2 1 noname 0.0702 11 C9 4.8668 -6.6057 -0.4133 C.2 1 noname 0.0536 12 O3 10.8002 -6.2107 3.9870 O.3 1 noname -0.2612 13 C10 10.4481 -8.4988 3.4120 C.2 1 noname 0.0536 14 C11 8.5780 -9.1178 1.9629 C.2 1 noname 0.0182 15 O4 6.7329 -9.6569 0.5337 O.3 1 noname -0.1368 16 C12 5.2378 -7.9637 -0.3312 C.2 1 noname 0.0865 17 O5 3.7987 -6.2086 -1.1433 O.3 1 noname -0.2727 18 O6 11.5272 -8.8538 4.1461 O.3 1 noname -0.2727 19 C13 9.7030 -9.4809 2.7330 C.2 1 noname 0.0328 20 C14 7.7999 -10.0359 1.2649 C.2 1 noname 0.1094 21 O7 4.5387 -8.9218 -0.9842 O.3 1 noname -0.2612 22 O8 8.0599 -11.2299 1.2930 O.2 1 noname -0.2531 23 H1 5.3308 -4.6466 0.2037 H 1 noname 0.0659 24 H2 11.5602 -6.5796 4.4861 H 1 noname 0.2184 25 H3 3.3056 -6.9236 -1.5933 H 1 noname 0.2183 26 H4 11.7221 -9.8149 4.1491 H 1 noname 0.2183 27 H5 9.9820 -10.4609 2.7990 H 1 noname 0.0659 28 H6 3.7796 -8.6037 -1.5122 H 1 noname 0.2184 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 9 1 11 7 11 2 12 7 23 1 13 8 12 1 14 8 13 1 15 9 14 2 16 10 15 1 17 10 16 2 18 11 17 1 19 11 16 1 20 12 24 1 21 13 18 1 22 13 19 2 23 14 20 1 24 14 19 1 25 15 20 1 26 16 21 1 27 17 25 1 28 18 26 1 29 19 27 1 30 20 22 2 31 21 28 1 @SUBSTRUCTURE 1 noname 1