@MOLECULE 71587134 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7522 -0.8579 -0.2950 O.3 1 noname -0.3500 2 O2 0.9647 -1.2893 -2.4393 O.3 1 noname -0.1981 3 O3 -0.7889 0.2650 -2.5178 O.2 1 noname -0.2423 4 C1 -1.0653 -1.9519 0.3095 C.3 1 noname 0.1274 5 C2 -1.1416 -1.7795 -1.2136 C.3 1 noname 0.1770 6 C3 0.0898 -1.4262 1.0860 C.2 1 noname -0.0486 7 C4 -2.1442 -2.8638 0.9331 C.3 1 noname -0.0283 8 C5 -0.3360 -0.8267 -2.1110 C.2 1 noname 0.1568 9 C6 1.4092 -1.7822 0.6538 C.2 1 noname -0.0493 10 C7 -0.1175 -0.5161 2.1795 C.2 1 noname -0.0493 11 C8 2.5437 -1.1184 1.2184 C.2 1 noname -0.0627 12 C9 1.0098 0.1143 2.7879 C.2 1 noname -0.0627 13 C10 2.3122 -0.1785 2.2798 C.2 1 noname -0.0583 14 C11 2.0107 -0.3584 -2.6755 C.3 1 noname 0.0537 15 C12 3.4597 0.5084 2.8654 C.3 1 noname -0.0023 16 C13 3.2996 -1.1130 -3.0072 C.3 1 noname -0.0409 17 H1 -1.8796 -2.4055 -1.7240 H 1 noname 0.0748 18 H2 -1.6655 -3.7191 1.4100 H 1 noname 0.0264 19 H3 -2.8195 -3.2139 0.1525 H 1 noname 0.0264 20 H4 -2.7090 -2.3020 1.6771 H 1 noname 0.0264 21 H5 1.5387 -2.5058 -0.0534 H 1 noname 0.0626 22 H6 -1.0604 -0.3228 2.5173 H 1 noname 0.0626 23 H7 3.4867 -1.3064 0.8782 H 1 noname 0.0625 24 H8 0.8878 0.7596 3.5683 H 1 noname 0.0625 25 H9 1.7414 0.2861 -3.5123 H 1 noname 0.0570 26 H10 2.1646 0.2492 -1.7837 H 1 noname 0.0570 27 H11 3.9728 1.0818 2.0934 H 1 noname 0.0279 28 H12 3.1178 1.1818 3.6513 H 1 noname 0.0279 29 H13 4.1453 -0.2257 3.2888 H 1 noname 0.0279 30 H14 4.1025 -0.3985 -3.1886 H 1 noname 0.0254 31 H15 3.1457 -1.7206 -3.8990 H 1 noname 0.0254 32 H16 3.5689 -1.7576 -2.1705 H 1 noname 0.0254 @BOND 1 1 4 1 2 1 5 1 3 2 8 1 4 2 14 1 5 3 8 2 6 4 5 1 7 4 6 1 8 4 7 1 9 5 8 1 10 5 17 1 11 6 9 2 12 6 10 1 13 7 18 1 14 7 19 1 15 7 20 1 16 9 11 1 17 9 21 1 18 10 12 2 19 10 22 1 20 11 13 2 21 11 23 1 22 12 13 1 23 12 24 1 24 13 15 1 25 14 16 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 16 32 1 @SUBSTRUCTURE 1 noname 1