@MOLECULE DB07541 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 -4.9270 -1.7960 -1.0241 S 1 noname -0.0726 2 O1 -6.2667 -1.4879 -0.2251 O.2 1 noname -0.1896 3 O2 -5.2611 -1.9806 -2.5676 O.2 1 noname -0.1896 4 N1 -3.8540 -0.5177 -0.8324 N.3 1 noname 0.0929 5 C1 -4.2109 -3.2469 -0.4116 C.2 1 noname 0.1063 6 C2 -2.8660 -0.6252 -1.7312 C.2 1 noname 0.0388 7 S2 -2.7263 -4.0768 -0.9024 S.3 1 noname -0.0927 8 C3 -4.6405 -4.0979 0.6124 C.2 1 noname 0.0872 9 C4 -1.8518 0.3248 -1.7662 C.2 1 noname 0.0272 10 C5 -2.8553 -1.6866 -2.6287 C.2 1 noname 0.0044 11 C6 -2.6557 -5.4769 0.1742 C.2 1 noname 0.1328 12 C7 -3.8360 -5.2293 0.8975 C.2 1 noname 0.0732 13 C8 -1.8625 1.3862 -0.8687 C.2 1 noname 0.0924 14 C9 -0.8270 0.2133 -2.6986 C.2 1 noname 0.0064 15 C10 -1.8305 -1.7981 -3.5611 C.2 1 noname -0.0075 16 S3 -4.3124 -6.3207 2.1524 S 1 noname -0.0793 17 O3 -0.9505 2.2404 -0.9002 O.2 1 noname -0.2579 18 O4 -2.8579 1.4944 0.0368 O.3 1 noname -0.2179 19 C11 -0.8163 -0.8481 -3.5960 C.2 1 noname -0.0223 20 B1 -1.8184 -2.9969 -4.5747 B 1 noname 0.1193 21 O5 -5.1185 -5.5255 3.2685 O.2 1 noname -0.2000 22 O6 -3.0188 -6.9795 2.8011 O.2 1 noname -0.2000 23 C12 -5.3190 -7.5604 1.4871 C.2 1 noname 0.0146 24 O7 -3.0895 -2.9583 -5.4254 O.3 1 noname -0.2908 25 O8 -1.7611 -4.3168 -3.8029 O.3 1 noname -0.2908 26 C13 -6.6783 -7.3309 1.3087 C.2 1 noname 0.0107 27 C14 -4.7685 -8.7861 1.1308 C.2 1 noname 0.0107 28 C15 -7.4871 -8.3269 0.7742 C.2 1 noname -0.0373 29 C16 -5.5773 -9.7821 0.5963 C.2 1 noname -0.0373 30 C17 -6.9366 -9.5526 0.4179 C.2 1 noname -0.0290 31 H1 -3.8053 0.2751 -0.2085 H 1 noname 0.1506 32 H2 -5.5585 -3.8893 1.1620 H 1 noname 0.0664 33 H3 -3.6506 -2.4315 -2.6012 H 1 noname 0.0636 34 H4 -2.0061 -6.3327 0.3576 H 1 noname 0.0756 35 H5 -0.0317 0.9582 -2.7260 H 1 noname 0.0631 36 H6 -2.4902 1.4545 0.9227 H 1 noname 0.2216 37 H7 -0.0126 -0.9356 -4.3272 H 1 noname 0.0619 38 H8 -3.8584 -2.9350 -4.8511 H 1 noname 0.1901 39 H9 -1.7689 -4.1367 -2.8600 H 1 noname 0.1901 40 H10 -7.1099 -6.3698 1.5881 H 1 noname 0.0639 41 H11 -3.7026 -8.9661 1.2707 H 1 noname 0.0639 42 H12 -8.5530 -8.1469 0.6343 H 1 noname 0.0623 43 H13 -5.1457 -10.7432 0.3169 H 1 noname 0.0623 44 H14 -7.5708 -10.3337 -0.0013 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 1 7 5 8 2 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 9 14 1 14 10 15 2 15 11 12 2 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 2 20 15 20 1 21 15 19 1 22 16 21 2 23 16 22 2 24 16 23 1 25 20 24 1 26 20 25 1 27 23 26 2 28 23 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 4 31 1 34 8 32 1 35 10 33 1 36 11 34 1 37 14 35 1 38 18 36 1 39 19 37 1 40 24 38 1 41 25 39 1 42 26 40 1 43 27 41 1 44 28 42 1 45 29 43 1 46 30 44 1 @SUBSTRUCTURE 1 noname 1