@MOLECULE DB03598 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.3150 -2.2858 -0.2243 S 1 noname -0.0511 2 O1 2.4552 -3.4787 0.0170 O.2 1 noname -0.1848 3 O2 2.6325 -1.3284 -0.5056 O.2 1 noname -0.1848 4 N1 0.7591 -0.8006 0.7600 N.3 1 noname 0.1141 5 C1 0.3846 -3.1791 1.1489 C.2 1 noname 0.1169 6 C2 -0.4466 -0.1665 0.4451 C.2 1 noname -0.0093 7 C3 1.3040 -0.6724 1.9966 C.2 1 noname -0.0146 8 S2 -0.8551 -4.4236 1.0507 S.3 1 noname -0.0892 9 C4 0.3963 -2.7985 2.5024 C.2 1 noname 0.0839 10 C5 -0.7764 0.1375 -0.9227 C.2 1 noname -0.0072 11 C6 -1.4544 0.0280 1.4666 C.2 1 noname -0.0477 12 C7 1.1014 -1.6724 2.8826 C.2 1 noname 0.0060 13 C8 2.0669 0.4788 2.3951 C.3 1 noname 0.0355 14 C9 -1.3230 -4.4735 2.7529 C.2 1 noname 0.1228 15 C10 -0.4872 -3.5102 3.3481 C.2 1 noname 0.0783 16 C11 -2.0996 0.5540 -1.2784 C.2 1 noname 0.0036 17 C12 -2.7772 0.4366 1.1405 C.2 1 noname -0.0477 18 N2 3.3936 0.4986 1.7107 N.3 1 noname -0.2934 19 S3 -2.5211 -5.4675 3.5076 S 1 noname -0.0932 20 O3 -2.4194 0.8298 -2.5606 O.3 1 noname -0.2765 21 C13 -3.0778 0.6700 -0.2310 C.2 1 noname -0.0366 22 C14 4.0030 1.8772 1.7874 C.3 1 noname 0.0223 23 C15 4.2754 -0.6728 2.0950 C.3 1 noname 0.0223 24 O4 -3.4470 -6.1207 2.3922 O.2 1 noname -0.1936 25 O5 -3.4104 -4.5791 4.4811 O.2 1 noname -0.1936 26 N3 -1.7431 -6.7191 4.4175 N.3 1 noname -0.0056 27 C16 -2.8835 -0.3516 -3.1973 C.3 1 noname 0.0423 28 C17 5.4693 2.0077 2.3253 C.3 1 noname 0.0595 29 C18 5.2948 -0.3721 3.2239 C.3 1 noname 0.0595 30 O6 6.0556 0.8583 3.0303 O.3 1 noname -0.3786 31 H1 -0.0153 0.0514 -1.6982 H 1 noname 0.0667 32 H2 -1.2093 -0.1385 2.5156 H 1 noname 0.0639 33 H3 1.5018 -1.5719 3.8914 H 1 noname 0.0644 34 H4 1.5078 1.3437 2.0381 H 1 noname 0.0492 35 H5 2.2568 0.3548 3.4612 H 1 noname 0.0492 36 H6 -0.5226 -3.3228 4.4213 H 1 noname 0.0655 37 H7 -3.5339 0.5662 1.9143 H 1 noname 0.0624 38 H8 -4.0991 0.9491 -0.4899 H 1 noname 0.0650 39 H9 4.0389 2.2096 0.7500 H 1 noname 0.0454 40 H10 3.3769 2.4044 2.5073 H 1 noname 0.0454 41 H11 3.5945 -1.4242 2.4948 H 1 noname 0.0454 42 H12 4.8656 -0.8906 1.2049 H 1 noname 0.0454 43 H13 -2.2591 -7.5458 4.6829 H 1 noname 0.1404 44 H14 -0.7733 -6.6223 4.6829 H 1 noname 0.1404 45 H15 -3.1707 -1.0827 -2.4417 H 1 noname 0.0535 46 H16 -3.7464 -0.1140 -3.8195 H 1 noname 0.0535 47 H17 -2.0896 -0.7648 -3.8195 H 1 noname 0.0535 48 H18 6.1064 2.1204 1.4481 H 1 noname 0.0579 49 H19 5.4461 2.7881 3.0859 H 1 noname 0.0579 50 H20 4.7191 -0.1987 4.1331 H 1 noname 0.0579 51 H21 6.0426 -1.1646 3.1952 H 1 noname 0.0579 @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 2 12 7 13 1 13 8 14 1 14 9 15 1 15 9 12 1 16 10 16 1 17 11 17 2 18 13 18 1 19 14 19 1 20 14 15 2 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 2 27 19 25 2 28 19 26 1 29 20 27 1 30 22 28 1 31 23 29 1 32 28 30 1 33 29 30 1 34 10 31 1 35 11 32 1 36 12 33 1 37 13 34 1 38 13 35 1 39 15 36 1 40 17 37 1 41 21 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 27 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1