@MOLECULE 76972668 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 3.2580 -0.7432 0.5662 O.3 1 noname -0.2061 2 O2 -1.8401 -2.4684 -0.5060 O.3 1 noname -0.2090 3 O3 1.3769 0.0387 1.5268 O.2 1 noname -0.2526 4 O4 -0.8110 -2.0758 4.2410 O.3 1 noname -0.2189 5 O5 0.4095 -2.4559 -0.3985 O.2 1 noname -0.2597 6 O6 1.4412 -2.0715 4.2488 O.2 1 noname -0.2590 7 C1 1.6668 -2.2924 1.5628 C.3 1 noname 0.0650 8 C2 0.4103 -2.2384 2.2434 C.2 1 noname 0.1054 9 C3 2.0922 -0.9389 1.2182 C.2 1 noname 0.1422 10 C4 -0.7240 -2.2972 1.5514 C.2 1 noname 0.1033 11 C5 3.4048 0.3658 -0.3085 C.3 1 noname 0.0536 12 C6 0.3752 -2.1268 3.5984 C.2 1 noname 0.1041 13 C7 -0.6888 -2.4087 0.1964 C.2 1 noname 0.1038 14 C8 -1.8905 -1.9607 -1.8312 C.3 1 noname 0.0539 15 C9 3.7184 -0.1356 -1.7195 C.3 1 noname -0.0409 16 C10 -3.2996 -2.1498 -2.3966 C.3 1 noname -0.0409 17 H1 1.5619 -2.8831 0.6527 H 1 noname 0.0425 18 H2 2.4118 -2.7533 2.2113 H 1 noname 0.0425 19 H3 -1.5938 -2.2598 2.0226 H 1 noname 0.0691 20 H4 2.4790 0.9409 -0.3246 H 1 noname 0.0570 21 H5 4.2200 0.9991 0.0416 H 1 noname 0.0570 22 H6 -1.6415 -0.8995 -1.8234 H 1 noname 0.0570 23 H7 -1.1743 -2.4974 -2.4534 H 1 noname 0.0570 24 H8 3.8312 0.7157 -2.3909 H 1 noname 0.0254 25 H9 2.9033 -0.7689 -2.0696 H 1 noname 0.0254 26 H10 4.6442 -0.7107 -1.7034 H 1 noname 0.0254 27 H11 -3.3382 -1.7601 -3.4138 H 1 noname 0.0254 28 H12 -4.0158 -1.6131 -1.7744 H 1 noname 0.0254 29 H13 -3.5485 -3.2109 -2.4044 H 1 noname 0.0254 30 H14 -0.8913 -1.5808 5.0829 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