@MOLECULE DB04081 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3779 0.0312 -0.1996 S 1 noname 0.0030 2 O1 -2.4408 -0.9402 -0.9203 O.2 1 noname -0.1883 3 O2 -1.8473 0.4654 1.2767 O.2 1 noname -0.1883 4 C1 0.2516 -0.6584 -0.0145 C.2 1 noname 0.1206 5 C2 -1.0651 1.5667 -1.2345 C.3 1 noname 0.0727 6 S2 0.9520 -2.2507 -0.2390 S.3 1 noname -0.0794 7 C3 1.3744 0.1893 0.1010 C.2 1 noname 0.0798 8 C4 0.3133 2.2407 -0.9616 C.3 1 noname -0.0141 9 C5 -2.1851 2.5808 -0.9938 C.3 1 noname -0.0456 10 C6 2.6609 -1.8032 -0.1751 C.2 1 noname 0.1240 11 C7 2.6486 -0.4175 0.0368 C.2 1 noname 0.0737 12 C8 1.1957 1.6645 0.1816 C.3 1 noname 0.0357 13 S3 4.0362 -2.8400 -0.3371 S 1 noname -0.0938 14 N1 2.5045 2.3157 0.1625 N.3 1 noname -0.3128 15 O3 3.6220 -4.3310 0.0284 O.2 1 noname -0.1937 16 O4 4.5648 -2.7891 -1.8358 O.2 1 noname -0.1937 17 N2 5.2887 -2.3095 0.7351 N.3 1 noname -0.0056 18 C9 2.3289 3.7650 0.2417 C.3 1 noname -0.0158 19 H1 -1.0269 1.4600 -2.3186 H 1 noname 0.0501 20 H2 0.8916 2.0766 -1.8709 H 1 noname 0.0302 21 H3 0.0725 3.2554 -0.6446 H 1 noname 0.0302 22 H4 -2.3313 2.7132 0.0782 H 1 noname 0.0246 23 H5 -1.9137 3.5356 -1.4441 H 1 noname 0.0246 24 H6 -3.1084 2.2162 -1.4441 H 1 noname 0.0246 25 H7 3.5717 0.1521 0.1447 H 1 noname 0.0652 26 H8 0.7260 1.8568 1.1462 H 1 noname 0.0517 27 H9 3.3926 1.8383 0.1036 H 1 noname 0.1225 28 H10 5.9951 -2.9602 1.0477 H 1 noname 0.1404 29 H11 5.3127 -1.3494 1.0477 H 1 noname 0.1404 30 H12 2.2919 4.0699 1.2875 H 1 noname 0.0391 31 H13 3.1654 4.2598 -0.2517 H 1 noname 0.0391 32 H14 1.3984 4.0457 -0.2517 H 1 noname 0.0391 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 12 1 13 10 13 1 14 10 11 2 15 12 14 1 16 13 15 2 17 13 16 2 18 13 17 1 19 14 18 1 20 5 19 1 21 8 20 1 22 8 21 1 23 9 22 1 24 9 23 1 25 9 24 1 26 11 25 1 27 12 26 1 28 14 27 1 29 17 28 1 30 17 29 1 31 18 30 1 32 18 31 1 33 18 32 1 @SUBSTRUCTURE 1 noname 1