@MOLECULE DB00839 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8549 -1.7853 -0.1658 S 1 noname -0.0809 2 O1 0.1280 -2.8287 0.5427 O.2 1 noname -0.1921 3 O2 -2.1629 -2.5143 -0.7251 O.2 1 noname -0.1921 4 N1 -1.3979 -0.5916 1.0091 N.3 1 noname 0.1329 5 C1 0.0365 -0.9198 -1.4307 C.2 1 noname 0.0090 6 C2 -1.7251 -1.1940 2.2838 C.2 1 noname 0.0385 7 C3 0.7450 0.2895 -1.1078 C.2 1 noname 0.0122 8 C4 0.0634 -1.4729 -2.7534 C.2 1 noname 0.0122 9 O3 -1.2515 -2.2241 2.8102 O.2 1 noname -0.2734 10 N2 -2.7460 -0.2938 2.7950 N.3 1 noname -0.0523 11 C5 1.4926 0.9598 -2.1256 C.2 1 noname -0.0416 12 C6 0.8107 -0.8075 -3.7756 C.2 1 noname -0.0416 13 N3 -2.5144 0.0425 4.1218 N.3 1 noname -0.1936 14 C7 1.5113 0.3953 -3.4411 C.2 1 noname -0.0258 15 C8 -2.4492 1.5182 4.1706 C.3 1 noname 0.0136 16 C9 -3.7418 -0.5102 4.7577 C.3 1 noname 0.0136 17 C10 2.2757 1.0737 -4.4837 C.3 1 noname 0.0026 18 C11 -2.0878 2.0937 5.5610 C.3 1 noname -0.0390 19 C12 -3.8586 -0.5798 6.2992 C.3 1 noname -0.0390 20 C13 -3.2522 2.0143 6.5714 C.3 1 noname -0.0520 21 C14 -3.4037 0.6034 7.1907 C.3 1 noname -0.0520 22 H1 -1.5182 0.4097 0.9535 H 1 noname 0.1550 23 H2 0.7156 0.6961 -0.0969 H 1 noname 0.0639 24 H3 -0.4792 -2.3907 -2.9799 H 1 noname 0.0639 25 H4 -3.5378 0.0627 2.2792 H 1 noname 0.1521 26 H5 2.0351 1.8789 -1.9039 H 1 noname 0.0625 27 H6 0.8456 -1.2087 -4.7884 H 1 noname 0.0625 28 H7 -1.6313 1.7839 3.5009 H 1 noname 0.0445 29 H8 -3.4638 1.8500 3.9500 H 1 noname 0.0445 30 H9 -4.5253 0.1783 4.4413 H 1 noname 0.0445 31 H10 -3.7587 -1.5469 4.4215 H 1 noname 0.0445 32 H11 2.7482 0.3326 -5.1283 H 1 noname 0.0279 33 H12 1.6070 1.6975 -5.0769 H 1 noname 0.0279 34 H13 3.0425 1.6975 -4.0244 H 1 noname 0.0279 35 H14 -1.3024 1.4506 5.9582 H 1 noname 0.0280 36 H15 -1.8968 3.1557 5.4071 H 1 noname 0.0280 37 H16 -4.9302 -0.6580 6.4828 H 1 noname 0.0280 38 H17 -3.1963 -1.3985 6.5808 H 1 noname 0.0280 39 H18 -2.9852 2.6795 7.3925 H 1 noname 0.0267 40 H19 -4.1618 2.1938 5.9983 H 1 noname 0.0267 41 H20 -4.1985 0.7125 7.9287 H 1 noname 0.0267 42 H21 -2.3966 0.3351 7.5100 H 1 noname 0.0267 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 21 1 23 4 22 1 24 7 23 1 25 8 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 15 28 1 30 15 29 1 31 16 30 1 32 16 31 1 33 17 32 1 34 17 33 1 35 17 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 21 41 1 43 21 42 1 @SUBSTRUCTURE 1 noname 1