@MOLECULE 72941615 33 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.4845 2.3398 -0.5866 O.3 1 noname -0.3733 2 O2 0.5804 0.3978 1.7087 O.3 1 noname -0.3733 3 O3 -5.1113 2.1721 -0.2391 O.3 1 noname -0.3909 4 O4 0.7121 1.4015 5.2127 O.3 1 noname -0.3936 5 C1 -0.4370 1.4633 -0.1980 C.3 1 noname 0.0783 6 C2 -0.4670 1.2743 1.3200 C.3 1 noname 0.0731 7 C3 0.5526 0.2224 3.1175 C.3 1 noname 0.0780 8 C4 -2.7336 1.7837 -0.2035 C.3 1 noname 0.0729 9 C5 0.9089 2.0624 -0.6108 C.3 1 noname -0.0364 10 C6 -3.8622 2.7281 -0.6222 C.3 1 noname 0.0747 11 C7 0.7400 1.5769 3.8039 C.3 1 noname 0.0692 12 C8 1.6812 -0.7220 3.5363 C.3 1 noname -0.0364 13 C9 -3.6748 4.0826 0.0642 C.3 1 noname -0.0367 14 H1 -0.5705 0.4983 -0.6870 H 1 noname 0.0624 15 H2 -1.4259 0.8475 1.6141 H 1 noname 0.0593 16 H3 -0.3335 2.2393 1.8090 H 1 noname 0.0593 17 H4 -0.4063 -0.2044 3.4116 H 1 noname 0.0624 18 H5 -2.8671 0.8188 -0.6925 H 1 noname 0.0593 19 H6 -2.7550 1.6491 0.8780 H 1 noname 0.0593 20 H7 -3.8408 2.8628 -1.7037 H 1 noname 0.0621 21 H8 1.7129 1.3896 -0.3125 H 1 noname 0.0257 22 H9 0.9303 2.1971 -1.6923 H 1 noname 0.0257 23 H10 1.0424 3.0274 -0.1218 H 1 noname 0.0257 24 H11 -0.0641 2.2497 3.5055 H 1 noname 0.0590 25 H12 1.6988 2.0037 3.5098 H 1 noname 0.0590 26 H13 1.6598 -0.8566 4.6177 H 1 noname 0.0257 27 H14 1.5477 -1.6870 3.0473 H 1 noname 0.0257 28 H15 2.6400 -0.2952 3.2421 H 1 noname 0.0257 29 H16 -2.7160 4.5094 -0.2300 H 1 noname 0.0257 30 H17 -4.4788 4.7554 -0.2342 H 1 noname 0.0257 31 H18 -3.6962 3.9480 1.1456 H 1 noname 0.0257 32 H19 -5.2314 1.3045 -0.6787 H 1 noname 0.2105 33 H20 0.8321 2.2691 5.6524 H 1 noname 0.2101 @BOND 1 5 1 1 2 1 8 1 3 2 6 1 4 7 2 1 5 3 10 1 6 3 32 1 7 4 11 1 8 4 33 1 9 5 6 1 10 5 9 1 11 5 14 1 12 6 15 1 13 6 16 1 14 7 11 1 15 7 12 1 16 7 17 1 17 8 10 1 18 8 18 1 19 8 19 1 20 9 21 1 21 9 22 1 22 9 23 1 23 10 13 1 24 10 20 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 12 28 1 30 13 29 1 31 13 30 1 32 13 31 1 @SUBSTRUCTURE 1 noname 1