@MOLECULE DB00811 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 0.2601 2.7247 -5.1523 O.2 1 noname -0.2735 2 C1 -0.1660 1.6420 -4.6955 C.2 1 noname 0.0740 3 N1 -0.6374 0.7031 -5.5273 N.3 1 noname -0.0674 4 C2 -0.1509 1.4119 -3.3248 C.2 1 noname 0.1217 5 N2 -0.5748 0.3045 -2.7142 N.2 1 noname -0.2157 6 N3 0.2918 2.2641 -2.3918 N.2 1 noname -0.1656 7 N4 -0.4178 0.4479 -1.4404 N.3 1 noname 0.0379 8 C3 0.1290 1.6594 -1.2120 C.2 1 noname 0.0110 9 C4 -0.7974 -0.5826 -0.5068 C.3 1 noname 0.1735 10 O2 -2.1927 -0.8629 -0.6294 O.3 1 noname -0.3469 11 C5 -0.5913 -0.3424 1.0023 C.3 1 noname 0.1271 12 C6 -2.3947 -1.7802 0.4468 C.3 1 noname 0.1118 13 O3 0.7317 -0.7101 1.3637 O.3 1 noname -0.3856 14 C7 -1.5802 -1.3012 1.6522 C.3 1 noname 0.1127 15 C8 -3.8792 -1.8148 0.8156 C.3 1 noname 0.0722 16 O4 -0.8758 -2.3988 2.2139 O.3 1 noname -0.3873 17 O5 -4.6370 -2.2320 -0.3105 O.3 1 noname -0.3934 18 H1 -1.5968 0.7417 -5.8408 H 1 noname 0.1276 19 H2 -0.0334 -0.0432 -5.8408 H 1 noname 0.1276 20 H3 0.3938 2.0779 -0.2410 H 1 noname 0.1032 21 H4 -0.1471 -1.3780 -0.8706 H 1 noname 0.0867 22 H5 -0.6760 0.6933 1.3313 H 1 noname 0.0675 23 H6 -2.0599 -2.7544 0.0904 H 1 noname 0.0656 24 H7 0.8079 -0.7313 2.3205 H 1 noname 0.2107 25 H8 -2.1498 -0.9006 2.4907 H 1 noname 0.0657 26 H9 -4.0225 -2.5918 1.5666 H 1 noname 0.0591 27 H10 -4.2002 -0.7935 1.0200 H 1 noname 0.0591 28 H11 -0.9104 -2.3448 3.1717 H 1 noname 0.2106 29 H12 -4.6594 -3.1912 -0.3436 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 9 7 1 9 7 8 1 10 9 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 14 1 17 14 16 1 18 15 17 1 19 3 18 1 20 3 19 1 21 8 20 1 22 9 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1