@MOLECULE DB01935 32 32 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6262 -1.8138 -0.8140 S.3 1 noname -0.1776 2 C1 -2.5438 -2.2987 0.5400 C.3 1 noname 0.0065 3 C2 -1.3725 -1.3187 0.6325 C.3 1 noname 0.0268 4 N1 -1.8649 -0.0185 0.8670 N.3 1 noname -0.0744 5 C3 -0.4524 -1.7309 1.7834 C.3 1 noname -0.0111 6 C4 -1.6102 0.9626 -0.0095 C.2 1 noname 0.0432 7 C5 0.6653 -0.7957 1.8717 C.2 1 noname -0.0543 8 O1 -2.0467 2.1153 0.1984 O.2 1 noname -0.2934 9 C6 -0.8227 0.6852 -1.2072 C.3 1 noname 0.1072 10 C7 0.5614 0.3383 2.6688 C.2 1 noname -0.0568 11 C8 1.8334 -1.0394 1.1587 C.2 1 noname -0.0568 12 C9 0.3744 1.5210 -1.2070 C.2 1 noname 0.1393 13 C10 1.6256 1.2286 2.7529 C.2 1 noname -0.0604 14 C11 2.8975 -0.1491 1.2428 C.2 1 noname -0.0604 15 O2 1.1923 1.4415 -2.1489 O.2 1 noname -0.2529 16 O3 0.5979 2.3797 -0.1896 O.3 1 noname -0.2165 17 C12 2.7936 0.9849 2.0399 C.2 1 noname -0.0616 18 H1 -4.1001 -2.8938 -1.4068 H 1 noname 0.1022 19 H2 -3.0675 -2.1711 1.4873 H 1 noname 0.0393 20 H3 -2.0701 -3.2514 0.3031 H 1 noname 0.0393 21 H4 -0.8300 -1.2517 -0.3105 H 1 noname 0.0481 22 H5 -2.4132 0.2157 1.6822 H 1 noname 0.1313 23 H6 -1.0135 -1.6158 2.7108 H 1 noname 0.0332 24 H7 -0.0161 -2.6961 1.5266 H 1 noname 0.0332 25 H8 -0.4849 -0.3482 -1.1294 H 1 noname 0.0468 26 H9 -1.4253 0.9988 -2.0596 H 1 noname 0.0468 27 H10 -0.3545 0.5294 3.2280 H 1 noname 0.0625 28 H11 1.9148 -1.9286 0.5336 H 1 noname 0.0625 29 H12 1.5441 2.1178 3.3780 H 1 noname 0.0622 30 H13 3.8134 -0.3402 0.6836 H 1 noname 0.0622 31 H14 0.7744 1.8848 0.6139 H 1 noname 0.2213 32 H15 3.6281 1.6831 2.1058 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 3 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 9 12 1 12 10 13 1 13 11 14 2 14 12 15 2 15 12 16 1 16 13 17 2 17 14 17 1 18 1 18 1 19 2 19 1 20 2 20 1 21 3 21 1 22 4 22 1 23 5 23 1 24 5 24 1 25 9 25 1 26 9 26 1 27 10 27 1 28 11 28 1 29 13 29 1 30 14 30 1 31 16 31 1 32 17 32 1 @SUBSTRUCTURE 1 noname 1