@MOLECULE DB03502 29 28 1 SMALL USER_CHARGES @ATOM 1 S1 1.6414 -0.7280 -0.6583 S.3 1 noname -0.1285 2 C1 -0.0510 -0.2403 -0.2872 C.3 1 noname 0.1015 3 C2 2.5936 -0.7990 0.8676 C.3 1 noname 0.0206 4 O1 -0.0506 1.0384 0.3304 O.3 1 noname -0.3823 5 C3 -0.8604 -0.1799 -1.5842 C.3 1 noname 0.0074 6 C4 4.0322 -1.2135 0.5522 C.3 1 noname 0.1005 7 C5 -2.2990 0.2346 -1.2688 C.3 1 noname 0.0945 8 N1 4.8056 -1.2712 1.7915 N.3 1 noname -0.3187 9 C6 4.6331 -0.2369 -0.3515 C.2 1 noname 0.1441 10 N2 -3.0724 0.2923 -2.5081 N.3 1 noname -0.3193 11 C7 -2.2985 1.5493 -0.6338 C.2 1 noname 0.1437 12 O2 5.0475 -0.5967 -1.4746 O.2 1 noname -0.2494 13 O3 4.7412 1.0548 0.0259 O.3 1 noname -0.2138 14 O4 -2.7708 1.6887 0.5151 O.2 1 noname -0.2496 15 O5 -1.7881 2.6145 -1.2876 O.3 1 noname -0.2140 16 H1 -0.6473 -0.8148 0.4217 H 1 noname 0.0719 17 H2 2.6948 0.2050 1.2798 H 1 noname 0.0402 18 H3 2.2185 -1.6094 1.4925 H 1 noname 0.0402 19 H4 -0.0506 0.9329 1.2845 H 1 noname 0.2116 20 H5 -0.4282 0.6180 -2.1880 H 1 noname 0.0323 21 H6 -0.9044 -1.1964 -1.9752 H 1 noname 0.0323 22 H7 4.0794 -2.1921 0.0744 H 1 noname 0.0580 23 H8 -2.7875 -0.4682 -0.5939 H 1 noname 0.0572 24 H9 5.8148 -1.2911 1.7566 H 1 noname 0.1192 25 H10 4.3307 -1.2911 2.6827 H 1 noname 0.1192 26 H11 -4.0816 0.3122 -2.4732 H 1 noname 0.1191 27 H12 -2.5975 0.3122 -3.3993 H 1 noname 0.1191 28 H13 4.7458 1.1089 0.9844 H 1 noname 0.2213 29 H14 -1.4776 3.2622 -0.6506 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 9 12 2 12 9 13 1 13 11 14 2 14 11 15 1 15 2 16 1 16 3 17 1 17 3 18 1 18 4 19 1 19 5 20 1 20 5 21 1 21 6 22 1 22 7 23 1 23 8 24 1 24 8 25 1 25 10 26 1 26 10 27 1 27 13 28 1 28 15 29 1 @SUBSTRUCTURE 1 noname 1