@MOLECULE 57483158 30 29 1 SMALL USER_CHARGES @ATOM 1 O1 0.7184 -0.7907 -0.0493 O.3 1 noname -0.1956 2 O2 -0.9641 -0.1179 -3.1813 O.3 1 noname -0.3782 3 O3 0.8819 -1.5818 -2.1517 O.2 1 noname -0.2417 4 O4 1.4469 3.0592 -2.2231 O.3 1 noname -0.2180 5 O5 -3.5199 -2.1085 -0.6651 O.3 1 noname -0.2180 6 O6 1.4334 0.9396 -2.9842 O.2 1 noname -0.2548 7 O7 -1.7175 -2.3388 -1.9958 O.2 1 noname -0.2548 8 C1 -0.7373 0.0824 -1.7939 C.3 1 noname 0.1684 9 C2 -0.3280 1.5361 -1.5487 C.3 1 noname 0.0725 10 C3 -2.0198 -0.2242 -1.0180 C.3 1 noname 0.0725 11 C4 0.3292 -0.8064 -1.3419 C.2 1 noname 0.1580 12 C5 2.0605 -1.1050 0.2919 C.3 1 noname 0.0618 13 C6 -2.4104 -1.6114 -1.2520 C.2 1 noname 0.1365 14 C7 0.8958 1.8286 -2.2891 C.2 1 noname 0.1365 15 C8 2.6987 0.0893 1.0040 C.3 1 noname -0.0383 16 C9 2.0793 -2.3215 1.2197 C.3 1 noname -0.0383 17 H1 -2.8160 0.4393 -1.3555 H 1 noname 0.0408 18 H2 -1.8457 -0.0705 0.0470 H 1 noname 0.0408 19 H3 -1.1242 2.1996 -1.8862 H 1 noname 0.0408 20 H4 -0.1539 1.6898 -0.4837 H 1 noname 0.0408 21 H5 2.6225 -1.3305 -0.6144 H 1 noname 0.0603 22 H6 -1.6800 0.4786 -3.4847 H 1 noname 0.2116 23 H7 3.7289 -0.1519 1.2659 H 1 noname 0.0257 24 H8 2.1367 0.3148 1.9103 H 1 noname 0.0257 25 H9 2.6853 0.9560 0.3431 H 1 noname 0.0257 26 H10 3.1095 -2.5628 1.4816 H 1 noname 0.0257 27 H11 1.5173 -2.0961 2.1259 H 1 noname 0.0257 28 H12 1.6246 -3.1724 0.7124 H 1 noname 0.0257 29 H13 2.4164 3.1676 -2.3159 H 1 noname 0.2213 30 H14 -3.5695 -3.0605 -0.4382 H 1 noname 0.2213 @BOND 1 1 11 1 2 1 12 1 3 2 8 1 4 2 22 1 5 3 11 2 6 4 14 1 7 4 29 1 8 5 13 1 9 5 30 1 10 6 14 2 11 7 13 2 12 8 9 1 13 8 10 1 14 8 11 1 15 9 14 1 16 9 19 1 17 9 20 1 18 10 13 1 19 10 17 1 20 10 18 1 21 12 15 1 22 12 16 1 23 12 21 1 24 15 23 1 25 15 24 1 26 15 25 1 27 16 26 1 28 16 27 1 29 16 28 1 @SUBSTRUCTURE 1 noname 1