@MOLECULE DB03221 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 -1.6405 -0.3801 -0.0432 S 1 noname -0.0641 2 O1 -3.1941 -0.8743 -0.3774 O.2 1 noname -0.1877 3 O2 -1.2382 -1.9427 -0.4349 O.2 1 noname -0.1877 4 N1 -0.1056 -0.5778 1.0452 N.3 1 noname 0.0905 5 C1 -2.3872 0.2851 1.5450 C.2 1 noname 0.1273 6 C2 0.3541 0.6319 1.3930 C.2 1 noname -0.0130 7 C3 -0.1591 -1.4626 2.2610 C.3 1 noname 0.0414 8 S2 -3.1357 1.8399 1.9088 S.3 1 noname -0.0775 9 C4 -2.2832 -0.3693 2.7750 C.2 1 noname 0.0812 10 C5 0.7518 1.5327 0.4120 C.2 1 noname -0.0145 11 C6 0.4332 0.9859 2.7349 C.2 1 noname -0.0551 12 C7 -1.5969 -1.6837 2.8241 C.3 1 noname 0.0490 13 C8 -3.3272 1.6576 3.6535 C.2 1 noname 0.1219 14 C9 -2.7632 0.3835 3.8784 C.2 1 noname 0.0759 15 C10 1.2287 2.7875 0.7728 C.2 1 noname 0.0017 16 C11 0.9101 2.2407 3.0957 C.2 1 noname -0.0496 17 N2 -2.3106 -2.6381 1.9772 N.3 1 noname -0.3117 18 S3 -4.0255 2.7561 4.7931 S 1 noname -0.0935 19 O3 1.6150 3.6624 -0.1800 O.3 1 noname -0.2766 20 C12 1.3078 3.1415 2.1146 C.2 1 noname -0.0427 21 C13 -3.6582 -2.8453 2.5049 C.3 1 noname -0.0158 22 O4 -3.5335 4.2341 4.4745 O.2 1 noname -0.1937 23 O5 -5.6107 2.6911 4.6890 O.2 1 noname -0.1937 24 N3 -3.5336 2.3165 6.3946 N.3 1 noname -0.0056 25 C14 0.5055 4.4583 -0.5697 C.3 1 noname 0.0423 26 H1 0.1921 -2.4362 1.9190 H 1 noname 0.0469 27 H2 0.3943 -0.9228 3.0294 H 1 noname 0.0469 28 H3 0.6898 1.2551 -0.6402 H 1 noname 0.0667 29 H4 0.1213 0.2795 3.5042 H 1 noname 0.0639 30 H5 -1.6232 -2.0869 3.8365 H 1 noname 0.0530 31 H6 -2.6990 -0.0139 4.8913 H 1 noname 0.0652 32 H7 0.9721 2.5182 4.1479 H 1 noname 0.0624 33 H8 -1.9314 -3.0851 1.1547 H 1 noname 0.1225 34 H9 1.6818 4.1254 2.3976 H 1 noname 0.0650 35 H10 -3.6264 -2.8404 3.5945 H 1 noname 0.0391 36 H11 -4.3117 -2.0453 2.1569 H 1 noname 0.0391 37 H12 -4.0412 -3.8046 2.1569 H 1 noname 0.0391 38 H13 -2.5541 2.1884 6.6047 H 1 noname 0.1404 39 H14 -4.2264 2.1884 7.1183 H 1 noname 0.1404 40 H15 -0.0076 4.8263 0.3188 H 1 noname 0.0535 41 H16 0.8549 5.3029 -1.1635 H 1 noname 0.0535 42 H17 -0.1826 3.8566 -1.1635 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 1 14 9 12 1 15 10 15 1 16 11 16 2 17 12 17 1 18 13 18 1 19 13 14 2 20 15 19 1 21 15 20 2 22 16 20 1 23 17 21 1 24 18 22 2 25 18 23 2 26 18 24 1 27 19 25 1 28 7 26 1 29 7 27 1 30 10 28 1 31 11 29 1 32 12 30 1 33 14 31 1 34 16 32 1 35 17 33 1 36 20 34 1 37 21 35 1 38 21 36 1 39 21 37 1 40 24 38 1 41 24 39 1 42 25 40 1 43 25 41 1 44 25 42 1 @SUBSTRUCTURE 1 noname 1