@MOLECULE DB04426 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4625 -1.1947 -2.1878 O.2 1 noname -0.2973 2 C1 -1.6959 -1.1019 -1.2049 C.2 1 noname 0.0386 3 N1 -0.9664 0.0079 -1.0266 N.3 1 noname -0.0737 4 C2 -1.5953 -2.2026 -0.2511 C.3 1 noname 0.0095 5 C3 -0.0664 0.1169 0.1274 C.3 1 noname 0.0935 6 C4 1.3677 -0.4183 -0.1895 C.3 1 noname 0.1757 7 C5 -0.0998 1.6006 0.5895 C.3 1 noname 0.1032 8 O2 2.4281 0.3885 0.3980 O.3 1 noname -0.3423 9 O3 1.4844 -1.7580 0.2665 O.3 1 noname -0.3540 10 O4 -0.0423 1.6562 2.0073 O.3 1 noname -0.3883 11 C6 0.9985 2.5143 -0.0078 C.3 1 noname 0.1102 12 C7 2.3893 1.8219 0.1040 C.3 1 noname 0.1123 13 C8 2.7872 -2.2442 -0.0214 C.3 1 noname 0.0388 14 O5 0.7073 2.7737 -1.3732 O.3 1 noname -0.3874 15 C9 3.2534 2.5740 1.1182 C.3 1 noname 0.0722 16 O6 4.5928 2.1099 1.0352 O.3 1 noname -0.3934 17 H1 -1.0887 0.7258 -1.7264 H 1 noname 0.1316 18 H2 -1.6313 -1.8080 0.7643 H 1 noname 0.0324 19 H3 -2.4260 -2.8919 -0.4027 H 1 noname 0.0324 20 H4 -0.6534 -2.7299 -0.4027 H 1 noname 0.0324 21 H5 -0.4549 -0.5346 0.9102 H 1 noname 0.0550 22 H6 1.5701 -0.4201 -1.2605 H 1 noname 0.0940 23 H7 -1.0640 2.0178 0.2990 H 1 noname 0.0647 24 H8 -0.0279 0.7644 2.3622 H 1 noname 0.2106 25 H9 0.9975 3.4941 0.4697 H 1 noname 0.0656 26 H10 2.8009 1.8124 -0.9052 H 1 noname 0.0657 27 H11 3.3157 -2.4414 0.9112 H 1 noname 0.0530 28 H12 2.7118 -3.1660 -0.5983 H 1 noname 0.0530 29 H13 3.3341 -1.4984 -0.5983 H 1 noname 0.0530 30 H14 0.6072 1.9424 -1.8426 H 1 noname 0.2106 31 H15 3.2896 3.6217 0.8196 H 1 noname 0.0591 32 H16 2.9133 2.3037 2.1178 H 1 noname 0.0591 33 H17 4.9446 1.9880 1.9200 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 11 14 1 14 11 12 1 15 12 15 1 16 15 16 1 17 3 17 1 18 4 18 1 19 4 19 1 20 4 20 1 21 5 21 1 22 6 22 1 23 7 23 1 24 10 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 13 28 1 29 13 29 1 30 14 30 1 31 15 31 1 32 15 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1