@MOLECULE DB01862 33 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3758 0.0351 -0.1087 S.3 1 noname -0.1249 2 C1 0.0846 0.8378 -0.9002 C.3 1 noname 0.1323 3 C2 -1.5729 -1.6860 -0.6832 C.3 1 noname 0.0017 4 O1 1.2817 -0.0121 -0.7046 O.3 1 noname -0.3562 5 C3 0.1051 2.2598 -0.2368 C.3 1 noname 0.1181 6 C4 -2.7920 -2.3138 -0.0047 C.3 1 noname -0.0535 7 C5 -1.7712 -1.6978 -2.2003 C.3 1 noname -0.0535 8 C6 2.5676 0.6430 -0.5344 C.3 1 noname 0.1107 9 O2 0.5006 3.2257 -1.1996 O.3 1 noname -0.3866 10 C7 1.1056 2.2695 0.9456 C.3 1 noname 0.1118 11 C8 2.5418 1.7255 0.5938 C.3 1 noname 0.1111 12 C9 3.6350 -0.4046 -0.2118 C.3 1 noname 0.0722 13 O3 0.5681 1.5222 2.0268 O.3 1 noname -0.3874 14 O4 3.1499 1.2024 1.7656 O.3 1 noname -0.3874 15 O5 3.7176 -1.3398 -1.2771 O.3 1 noname -0.3934 16 H1 0.2418 0.9870 -1.9684 H 1 noname 0.0751 17 H2 -0.7676 -2.3997 -0.5091 H 1 noname 0.0411 18 H3 -0.8861 2.5815 0.0830 H 1 noname 0.0665 19 H4 -2.6763 -2.2542 1.0775 H 1 noname 0.0241 20 H5 -3.6916 -1.7760 -0.3040 H 1 noname 0.0241 21 H6 -2.8767 -3.3585 -0.3040 H 1 noname 0.0241 22 H7 -1.8173 -2.7282 -2.5527 H 1 noname 0.0241 23 H8 -2.7013 -1.1867 -2.4491 H 1 noname 0.0241 24 H9 -0.9363 -1.1867 -2.6798 H 1 noname 0.0241 25 H10 2.7521 1.1113 -1.5013 H 1 noname 0.0656 26 H11 0.8224 4.0112 -0.7513 H 1 noname 0.2107 27 H12 1.1862 3.2961 1.3029 H 1 noname 0.0657 28 H13 3.1717 2.5591 0.2834 H 1 noname 0.0657 29 H14 4.6030 0.0958 -0.1885 H 1 noname 0.0591 30 H15 3.2963 -0.9768 0.6519 H 1 noname 0.0591 31 H16 0.6590 0.5842 1.8439 H 1 noname 0.2106 32 H17 3.1333 0.2431 1.7337 H 1 noname 0.2106 33 H18 3.6901 -2.2317 -0.9228 H 1 noname 0.2101 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 8 11 1 11 8 12 1 12 10 13 1 13 10 11 1 14 11 14 1 15 12 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 6 21 1 22 7 22 1 23 7 23 1 24 7 24 1 25 8 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 12 29 1 30 12 30 1 31 13 31 1 32 14 32 1 33 15 33 1 @SUBSTRUCTURE 1 noname 1