@MOLECULE 91810619 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 3.4335 -0.3367 -2.2494 O.3 1 noname -0.2719 2 O2 3.7441 -3.8155 -1.1983 O.3 1 noname -0.3882 3 O3 3.9825 2.1471 -7.1032 O.3 1 noname -0.2846 4 O4 4.3837 -2.4855 1.1992 O.3 1 noname -0.3935 5 C1 2.4673 0.4192 -4.2807 C.2 1 noname -0.0121 6 C2 3.5688 0.2752 -3.4451 C.2 1 noname -0.0012 7 C3 2.6065 1.0492 -5.5118 C.2 1 noname -0.0134 8 C4 3.5122 -2.4229 -1.0463 C.3 1 noname 0.1010 9 C5 3.6655 -1.7294 -2.4014 C.3 1 noname 0.0816 10 C6 3.8472 1.5352 -5.9075 C.2 1 noname -0.0017 11 C7 4.8095 0.7612 -3.8408 C.2 1 noname -0.0157 12 C8 1.2266 -0.0669 -3.8850 C.2 1 noname -0.0344 13 C9 4.5259 -1.8419 -0.0585 C.3 1 noname 0.0715 14 C10 1.5050 1.1932 -6.3474 C.2 1 noname -0.0348 15 C11 4.9487 1.3912 -5.0719 C.2 1 noname -0.0172 16 C12 0.1251 0.0771 -4.7206 C.2 1 noname -0.0538 17 C13 0.2643 0.7072 -5.9517 C.2 1 noname -0.0539 18 H1 2.5028 -2.2618 -0.6678 H 1 noname 0.0649 19 H2 2.9432 -2.1433 -3.1051 H 1 noname 0.0600 20 H3 4.6749 -1.8904 -2.7799 H 1 noname 0.0600 21 H4 5.6177 0.6555 -3.2276 H 1 noname 0.0651 22 H5 1.1244 -0.5292 -2.9816 H 1 noname 0.0630 23 H6 4.3479 -0.7729 0.0582 H 1 noname 0.0591 24 H7 5.5354 -2.0029 -0.4370 H 1 noname 0.0591 25 H8 1.6072 1.6555 -7.2508 H 1 noname 0.0630 26 H9 5.8591 1.7479 -5.3623 H 1 noname 0.0651 27 H10 -0.7853 -0.2795 -4.4302 H 1 noname 0.0622 28 H11 -0.5439 0.8128 -6.5649 H 1 noname 0.0622 29 H12 3.0948 -4.1877 -1.8310 H 1 noname 0.2106 30 H13 4.9140 2.4264 -7.2237 H 1 noname 0.2182 31 H14 5.0330 -2.1134 1.8319 H 1 noname 0.2101 @BOND 1 1 6 1 2 1 9 1 3 8 2 1 4 2 29 1 5 3 10 1 6 3 30 1 7 4 13 1 8 4 31 1 9 5 6 1 10 5 7 1 11 5 12 2 12 6 11 2 13 7 10 1 14 7 14 2 15 8 9 1 16 8 13 1 17 8 18 1 18 9 19 1 19 9 20 1 20 10 15 2 21 11 15 1 22 11 21 1 23 12 16 1 24 12 22 1 25 13 23 1 26 13 24 1 27 14 17 1 28 14 25 1 29 15 26 1 30 16 17 2 31 16 27 1 32 17 28 1 @SUBSTRUCTURE 1 noname 1