@MOLECULE DB00928 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1870 0.7166 -2.1600 O.2 1 noname -0.2453 2 C1 -2.0370 -0.4422 -2.6041 C.2 1 noname 0.1189 3 N1 -2.4418 -0.7304 -3.8735 N.2 1 noname -0.1255 4 N2 -1.4657 -1.4051 -1.8023 N.3 1 noname 0.0836 5 C2 -2.2995 -2.0043 -4.3527 C.2 1 noname 0.0143 6 C3 -1.3426 -2.6793 -2.2972 C.2 1 noname 0.0126 7 C4 -1.0273 -1.1835 -0.4535 C.3 1 noname 0.1528 8 N3 -1.7561 -2.9812 -3.5600 N.2 1 noname -0.2002 9 N4 -2.6924 -2.2971 -5.5999 N.3 1 noname -0.0954 10 O2 -2.1179 -1.4016 0.4406 O.3 1 noname -0.3508 11 C5 -0.4302 0.1906 -0.0621 C.3 1 noname 0.1231 12 C6 -1.5303 -0.9881 1.6766 C.3 1 noname 0.1114 13 O3 0.9708 0.1811 -0.2930 O.3 1 noname -0.3860 14 C7 -0.6972 0.2733 1.4336 C.3 1 noname 0.1123 15 C8 -2.6353 -0.6822 2.6896 C.3 1 noname 0.0722 16 O4 0.5306 0.1729 2.1398 O.3 1 noname -0.3873 17 O5 -3.4171 -1.8481 2.9038 O.3 1 noname -0.3934 18 H1 -0.9095 -3.4643 -1.6773 H 1 noname 0.0981 19 H2 -0.2584 -1.9544 -0.4012 H 1 noname 0.0817 20 H3 -3.6747 -2.4075 -5.8072 H 1 noname 0.1273 21 H4 -2.0062 -2.4075 -6.3328 H 1 noname 0.1273 22 H5 -0.7836 1.0468 -0.6367 H 1 noname 0.0671 23 H6 -0.9107 -1.8197 2.0124 H 1 noname 0.0656 24 H7 1.4337 0.1779 0.5480 H 1 noname 0.2107 25 H8 -1.1265 1.2103 1.7881 H 1 noname 0.0657 26 H9 -2.1642 -0.4677 3.6488 H 1 noname 0.0591 27 H10 -3.3131 0.0440 2.2408 H 1 noname 0.0591 28 H11 0.3587 0.1870 3.0842 H 1 noname 0.2106 29 H12 -3.5172 -1.9974 3.8468 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 1 6 7 4 1 7 5 8 1 8 5 9 1 9 6 8 2 10 7 10 1 11 7 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 6 18 1 20 7 19 1 21 9 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