@MOLECULE DB02964 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 2.3666 -1.5116 1.9172 S.3 1 noname -0.0531 2 C1 1.6450 -0.4022 0.8502 C.2 1 noname 0.0792 3 N1 1.4830 0.8315 1.0911 N.2 1 noname -0.1491 4 N2 1.1928 -0.6932 -0.2996 N.2 1 noname -0.1799 5 C2 0.8947 1.3741 0.0948 C.2 1 noname 0.0741 6 C3 0.6139 0.4014 -0.9214 C.3 1 noname 0.2557 7 O1 0.5872 2.6552 0.0122 O.3 1 noname -0.2453 8 O2 -0.8359 0.1912 -1.0079 O.3 1 noname -0.3359 9 C4 1.3519 0.8824 -2.2200 C.3 1 noname 0.1403 10 C5 -1.3857 -0.2251 -2.2840 C.3 1 noname 0.1127 11 O3 2.3584 1.8217 -1.8720 O.3 1 noname -0.3845 12 C6 0.3502 1.5389 -3.1973 C.3 1 noname 0.1138 13 C7 -0.9519 0.7120 -3.4442 C.3 1 noname 0.1112 14 C8 -0.9383 -1.6560 -2.5897 C.3 1 noname 0.0722 15 O4 0.9942 1.7894 -4.4378 O.3 1 noname -0.3873 16 O5 -2.0184 1.5930 -3.7651 O.3 1 noname -0.3874 17 O6 -1.4028 -2.5257 -1.5678 O.3 1 noname -0.3934 18 H1 2.1275 -1.1439 3.1622 H 1 noname 0.1110 19 H2 0.4995 3.0208 0.8955 H 1 noname 0.2197 20 H3 1.8872 0.0684 -2.7086 H 1 noname 0.0686 21 H4 -2.4647 -0.1668 -2.1409 H 1 noname 0.0657 22 H5 2.4231 1.8820 -0.9161 H 1 noname 0.2108 23 H6 0.0783 2.5143 -2.7937 H 1 noname 0.0658 24 H7 -0.7915 0.0881 -4.3235 H 1 noname 0.0657 25 H8 -1.4432 -1.9805 -3.4995 H 1 noname 0.0591 26 H9 0.1494 -1.6900 -2.5283 H 1 noname 0.0591 27 H10 1.2129 0.9549 -4.8590 H 1 noname 0.2106 28 H11 -2.4164 1.9217 -2.9557 H 1 noname 0.2106 29 H12 -1.2781 -3.4371 -1.8422 H 1 noname 0.2101 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 6 4 1 6 5 7 1 7 5 6 1 8 6 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 10 14 1 15 12 15 1 16 12 13 1 17 13 16 1 18 14 17 1 19 1 18 1 20 7 19 1 21 9 20 1 22 10 21 1 23 11 22 1 24 12 23 1 25 13 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1