@MOLECULE DB04090 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.0207 -1.3103 -0.8269 O.2 1 noname -0.2885 2 C1 1.1644 -0.1067 -0.4884 C.2 1 noname 0.0936 3 C2 0.9076 0.1721 0.8739 C.2 1 noname -0.0056 4 C3 1.4784 0.8951 -1.4559 C.2 1 noname 0.0797 5 N1 0.5614 -0.9610 1.6656 N.3 1 noname -0.1190 6 C4 0.9161 1.4830 1.2657 C.2 1 noname 0.0687 7 C5 1.5120 2.1949 -1.0440 C.2 1 noname -0.0006 8 C6 1.6775 0.4623 -2.8532 C.3 1 noname 0.0739 9 C7 1.8258 -1.5863 2.1426 C.3 1 noname 0.0165 10 C8 0.7813 -1.1333 3.1336 C.3 1 noname 0.0165 11 C9 1.3001 2.4684 0.3404 C.2 1 noname 0.0891 12 C10 0.5185 1.9286 2.5974 C.3 1 noname -0.0341 13 N2 1.7569 3.3504 -1.8156 N.3 1 noname -0.1174 14 O2 2.7318 1.0626 -3.6044 O.3 1 noname -0.3913 15 O3 1.5035 3.6514 0.7093 O.2 1 noname -0.2905 16 C11 0.4536 4.0319 -2.0445 C.3 1 noname 0.0165 17 C12 1.2848 3.5781 -3.2161 C.3 1 noname 0.0165 18 H1 1.9569 -0.5897 -2.7966 H 1 noname 0.0617 19 H2 0.7719 0.7580 -3.3828 H 1 noname 0.0617 20 H3 1.9036 -2.6636 1.9958 H 1 noname 0.0448 21 H4 2.7161 -0.9612 2.0739 H 1 noname 0.0448 22 H5 1.0152 -0.2234 3.6863 H 1 noname 0.0448 23 H6 0.2028 -1.9258 3.6082 H 1 noname 0.0448 24 H7 0.3297 1.0610 3.2296 H 1 noname 0.0281 25 H8 1.3172 2.5289 3.0331 H 1 noname 0.0281 26 H9 -0.3884 2.5289 2.5239 H 1 noname 0.0281 27 H10 3.3823 1.4329 -3.0033 H 1 noname 0.2105 28 H11 -0.4337 3.4347 -1.8344 H 1 noname 0.0448 29 H12 0.4443 5.1059 -1.8586 H 1 noname 0.0448 30 H13 1.7989 4.3664 -3.7659 H 1 noname 0.0448 31 H14 0.9208 2.6953 -3.7417 H 1 noname 0.0448 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 11 1 14 8 14 1 15 9 10 1 16 11 15 2 17 13 16 1 18 13 17 1 19 16 17 1 20 8 18 1 21 8 19 1 22 9 20 1 23 9 21 1 24 10 22 1 25 10 23 1 26 12 24 1 27 12 25 1 28 12 26 1 29 14 27 1 30 16 28 1 31 16 29 1 32 17 30 1 33 17 31 1 @SUBSTRUCTURE 1 noname 1