@MOLECULE 74135929 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.1585 -1.5844 -0.3374 O.3 1 noname -0.3862 2 O2 2.9075 1.3288 -0.6120 O.3 1 noname -0.1491 3 O3 4.3500 3.1004 2.8019 O.3 1 noname -0.2767 4 O4 3.3413 3.2457 -1.8041 O.2 1 noname -0.2540 5 C1 2.5032 -1.3768 1.9719 C.3 1 noname -0.0208 6 C2 1.9732 -2.8121 1.9748 C.3 1 noname -0.0507 7 C3 2.3928 -0.7952 0.5611 C.3 1 noname 0.1010 8 C4 2.0835 -3.3937 3.3857 C.3 1 noname -0.0560 9 C5 2.8985 0.5743 0.5583 C.2 1 noname 0.0319 10 C6 1.5535 -4.8289 3.3886 C.3 1 noname -0.0654 11 C7 3.3974 1.1744 1.7594 C.2 1 noname 0.0346 12 C8 3.8760 2.5182 1.6800 C.2 1 noname 0.0145 13 C9 3.8758 3.2740 0.4677 C.2 1 noname 0.0987 14 C10 3.3689 2.6387 -0.7117 C.2 1 noname 0.1236 15 C11 5.7435 2.8508 2.9122 C.3 1 noname 0.0423 16 H1 1.9154 -0.7711 2.6617 H 1 noname 0.0297 17 H2 3.5471 -1.3744 2.2853 H 1 noname 0.0297 18 H3 0.9292 -2.8145 1.6615 H 1 noname 0.0267 19 H4 2.5609 -3.4178 1.2851 H 1 noname 0.0267 20 H5 1.3488 -0.7977 0.2478 H 1 noname 0.0673 21 H6 1.4958 -2.7879 4.0754 H 1 noname 0.0264 22 H7 3.1275 -3.3912 3.6990 H 1 noname 0.0264 23 H8 1.6322 -5.2433 4.3937 H 1 noname 0.0230 24 H9 0.5095 -4.8314 3.0752 H 1 noname 0.0230 25 H10 2.1413 -5.4347 2.6989 H 1 noname 0.0230 26 H11 3.4106 0.6605 2.6404 H 1 noname 0.0675 27 H12 3.0878 -1.2119 -1.2411 H 1 noname 0.2110 28 H13 4.2244 4.2323 0.4429 H 1 noname 0.0714 29 H14 6.1263 3.3209 3.8181 H 1 noname 0.0535 30 H15 5.9175 1.7758 2.9594 H 1 noname 0.0535 31 H16 6.2565 3.2640 2.0438 H 1 noname 0.0535 @BOND 1 1 7 1 2 1 27 1 3 2 9 1 4 2 14 1 5 3 12 1 6 3 15 1 7 4 14 2 8 5 6 1 9 5 7 1 10 5 16 1 11 5 17 1 12 6 8 1 13 6 18 1 14 6 19 1 15 7 9 1 16 7 20 1 17 8 10 1 18 8 21 1 19 8 22 1 20 9 11 2 21 10 23 1 22 10 24 1 23 10 25 1 24 11 12 1 25 11 26 1 26 12 13 2 27 13 14 1 28 13 28 1 29 15 29 1 30 15 30 1 31 15 31 1 @SUBSTRUCTURE 1 noname 1