@MOLECULE DB04571 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 3.3258 1.1400 -0.2917 O.2 1 noname -0.2566 2 C1 2.0858 1.1759 -0.1382 C.2 1 noname 0.1125 3 O2 1.3725 0.0061 0.0217 O.3 1 noname -0.1485 4 C2 1.4061 2.4163 -0.1275 C.2 1 noname 0.0704 5 C3 -0.0007 -0.0288 0.1922 C.2 1 noname 0.0302 6 C4 0.0009 2.4235 0.0472 C.2 1 noname 0.0125 7 C5 -0.7312 1.2149 0.2084 C.2 1 noname 0.0093 8 C6 -0.6691 -1.2787 0.3429 C.2 1 noname 0.0407 9 C7 -0.7112 3.6980 0.0622 C.3 1 noname -0.0389 10 C8 -2.1470 1.2409 0.3739 C.2 1 noname -0.0169 11 C9 -2.0835 -1.2270 0.5234 C.2 1 noname 0.0235 12 C10 0.0557 -2.5458 0.3140 C.3 1 noname 0.0273 13 C11 -2.7914 -0.0206 0.5388 C.2 1 noname -0.0013 14 O3 -2.9809 -2.2385 0.6981 O.3 1 noname -0.3831 15 C12 -4.1471 -0.3193 0.7269 C.2 1 noname -0.0112 16 C13 -4.2285 -1.7112 0.8239 C.2 1 noname 0.0308 17 C14 -5.4552 -2.4762 1.0275 C.3 1 noname 0.0429 18 H1 1.9552 3.3497 -0.2516 H 1 noname 0.0689 19 H2 -0.8832 4.0060 1.0935 H 1 noname 0.0280 20 H3 -0.1140 4.4538 -0.4479 H 1 noname 0.0280 21 H4 -1.6679 3.5857 -0.4479 H 1 noname 0.0280 22 H5 -2.7073 2.1759 0.3742 H 1 noname 0.0637 23 H6 0.2462 -2.8787 1.3343 H 1 noname 0.0281 24 H7 -0.5415 -3.2942 -0.2069 H 1 noname 0.0281 25 H8 1.0036 -2.4104 -0.2069 H 1 noname 0.0281 26 H9 -4.9732 0.3893 0.7859 H 1 noname 0.0653 27 H10 -5.6389 -2.5908 2.0958 H 1 noname 0.0300 28 H11 -6.2923 -1.9494 0.5694 H 1 noname 0.0300 29 H12 -5.3504 -3.4597 0.5694 H 1 noname 0.0300 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 9 1 9 6 7 1 10 7 10 1 11 8 11 2 12 8 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 13 15 1 17 14 16 1 18 15 16 2 19 16 17 1 20 4 18 1 21 9 19 1 22 9 20 1 23 9 21 1 24 10 22 1 25 12 23 1 26 12 24 1 27 12 25 1 28 15 26 1 29 17 27 1 30 17 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1