@MOLECULE 76962275 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 3.6237 -0.3343 0.2144 O.3 1 noname -0.2061 2 O2 0.2994 0.6978 5.8939 O.3 1 noname -0.2090 3 O3 1.8539 -1.1667 1.2783 O.2 1 noname -0.2526 4 O4 -1.4812 1.3798 1.9495 O.3 1 noname -0.2189 5 O5 -1.1929 1.0106 4.3719 O.2 1 noname -0.2597 6 O6 -0.2211 1.5451 0.2639 O.2 1 noname -0.2590 7 C1 2.2357 1.1931 1.5262 C.3 1 noname 0.0650 8 C2 0.9632 1.2265 2.2793 C.2 1 noname 0.1054 9 C3 2.5474 -0.1583 1.0048 C.2 1 noname 0.1422 10 C4 1.0684 1.0131 3.6295 C.2 1 noname 0.1033 11 C5 3.6252 -1.3630 -0.7644 C.3 1 noname 0.0536 12 C6 -0.2168 1.4017 1.5077 C.2 1 noname 0.1041 13 C7 0.0364 0.9133 4.5811 C.2 1 noname 0.1038 14 C8 -0.6384 0.0006 6.7007 C.3 1 noname 0.0539 15 C9 4.9559 -1.3467 -1.5193 C.3 1 noname -0.0409 16 C10 -0.1022 -0.1056 8.1297 C.3 1 noname -0.0409 17 H1 2.1863 1.8997 0.6977 H 1 noname 0.0425 18 H2 3.0847 1.4557 2.1573 H 1 noname 0.0425 19 H3 1.9941 0.8686 4.0379 H 1 noname 0.0691 20 H4 2.8075 -1.1982 -1.4660 H 1 noname 0.0570 21 H5 3.4962 -2.3291 -0.2764 H 1 noname 0.0570 22 H6 -1.5849 0.5411 6.7071 H 1 noname 0.0570 23 H7 -0.7937 -0.9993 6.2956 H 1 noname 0.0570 24 H8 4.9571 -2.1364 -2.2707 H 1 noname 0.0254 25 H9 5.0850 -0.3806 -2.0073 H 1 noname 0.0254 26 H10 5.7737 -1.5115 -0.8178 H 1 noname 0.0254 27 H11 -0.8220 -0.6408 8.7491 H 1 noname 0.0254 28 H12 0.0531 0.8943 8.5348 H 1 noname 0.0254 29 H13 0.8444 -0.6461 8.1234 H 1 noname 0.0254 30 H14 -2.1762 1.8781 1.4709 H 1 noname 0.2216 @BOND 1 1 9 1 2 1 11 1 3 2 13 1 4 2 14 1 5 3 9 2 6 4 12 1 7 4 30 1 8 5 13 2 9 6 12 2 10 7 8 1 11 7 9 1 12 7 17 1 13 7 18 1 14 8 10 2 15 8 12 1 16 10 13 1 17 10 19 1 18 11 15 1 19 11 20 1 20 11 21 1 21 14 16 1 22 14 22 1 23 14 23 1 24 15 24 1 25 15 25 1 26 15 26 1 27 16 27 1 28 16 28 1 29 16 29 1 @SUBSTRUCTURE 1 noname 1