@MOLECULE DB03299 31 31 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7790 -1.3536 -0.6579 O.2 1 noname -0.2478 2 C1 -1.8768 -1.1156 0.1739 C.2 1 noname 0.1464 3 O2 -2.1907 -0.9159 1.4716 O.3 1 noname -0.2126 4 C2 -0.4836 -1.0536 -0.2581 C.3 1 noname 0.1255 5 N1 0.2652 -2.0318 0.4279 N.3 1 noname -0.0685 6 C3 0.0588 0.2695 0.0364 C.2 1 noname -0.0431 7 C4 0.3937 -3.2615 -0.0887 C.2 1 noname 0.0421 8 C5 0.6703 0.5133 1.2607 C.2 1 noname -0.0495 9 C6 -0.0363 1.2855 -0.9075 C.2 1 noname -0.0495 10 O3 1.0575 -4.1287 0.5194 O.2 1 noname -0.2957 11 C7 -0.2415 -3.5884 -1.3620 C.3 1 noname 0.0305 12 C8 1.1867 1.7730 1.5410 C.2 1 noname -0.0585 13 C9 0.4801 2.5452 -0.6271 C.2 1 noname -0.0585 14 C10 -1.2322 -4.7363 -1.1579 C.3 1 noname 0.0417 15 C11 1.0916 2.7889 0.5971 C.2 1 noname -0.0611 16 C12 -1.8674 -5.0632 -2.4312 C.2 1 noname 0.1350 17 O4 -3.1081 -4.9718 -2.5523 O.2 1 noname -0.2558 18 O5 -1.1147 -5.4642 -3.4776 O.3 1 noname -0.2188 19 H1 -2.2966 -1.7637 1.9094 H 1 noname 0.2213 20 H2 -0.4065 -1.2672 -1.3242 H 1 noname 0.0630 21 H3 0.7203 -1.8473 1.3105 H 1 noname 0.1322 22 H4 0.7448 -0.2834 2.0008 H 1 noname 0.0626 23 H5 -0.5158 1.0943 -1.8675 H 1 noname 0.0626 24 H6 -0.8143 -2.7058 -1.6466 H 1 noname 0.0366 25 H7 0.5558 -3.9529 -2.0099 H 1 noname 0.0366 26 H8 1.6662 1.9642 2.5010 H 1 noname 0.0622 27 H9 0.4056 3.3418 -1.3673 H 1 noname 0.0622 28 H10 -0.6593 -5.6189 -0.8733 H 1 noname 0.0377 29 H11 -2.0294 -4.3718 -0.5100 H 1 noname 0.0377 30 H12 1.4965 3.7768 0.8169 H 1 noname 0.0622 31 H13 -1.0933 -6.4235 -3.5074 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 2 10 7 11 1 11 8 12 1 12 9 13 2 13 11 14 1 14 12 15 2 15 13 15 1 16 14 16 1 17 16 17 2 18 16 18 1 19 3 19 1 20 4 20 1 21 5 21 1 22 8 22 1 23 9 23 1 24 11 24 1 25 11 25 1 26 12 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 15 30 1 31 18 31 1 @SUBSTRUCTURE 1 noname 1