@MOLECULE DB03656 44 45 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9230 -1.6287 -0.0961 S 1 noname -0.0665 2 O1 -0.0379 -2.7330 0.6808 O.2 1 noname -0.1904 3 O2 -2.0982 -2.4997 -0.7601 O.2 1 noname -0.1904 4 N1 -1.6465 -0.5810 1.0588 N.3 1 noname 0.1460 5 C1 0.1019 -0.8017 -1.3041 C.2 1 noname 0.0662 6 C2 -1.7201 -0.7626 2.4140 C.2 1 noname 0.1156 7 C3 0.9406 0.3754 -1.0982 C.2 1 noname 0.0643 8 C4 0.0500 -1.4466 -2.5814 C.2 1 noname 0.0291 9 O3 -1.3566 -1.9036 2.7888 O.2 1 noname -0.2571 10 N2 -2.0782 0.2086 3.3490 N.3 1 noname -0.0664 11 C5 1.1874 1.0373 0.1730 C.2 1 noname 0.1042 12 C6 1.6839 0.8958 -2.2306 C.2 1 noname 0.0150 13 C7 0.8124 -0.9327 -3.6648 C.2 1 noname -0.0143 14 C8 -2.2194 -0.0531 4.7116 C.2 1 noname 0.1190 15 C9 -2.3519 1.5143 2.8438 C.3 1 noname 0.0037 16 O4 1.8497 2.1196 0.2325 O.2 1 noname -0.2556 17 O5 0.7944 0.4567 1.3466 O.3 1 noname -0.2081 18 C10 1.6176 0.2295 -3.4853 C.2 1 noname -0.0132 19 N3 -2.5478 0.8869 5.6433 N.2 1 noname -0.1530 20 N4 -2.1262 -1.3334 5.1713 N.2 1 noname -0.1955 21 C11 1.0876 0.8700 2.6888 C.3 1 noname 0.0457 22 C12 -2.8187 0.5646 6.9331 C.2 1 noname 0.1397 23 C13 -2.3829 -1.6877 6.4469 C.2 1 noname 0.0863 24 O6 -3.2005 1.5337 7.7985 O.3 1 noname -0.2061 25 N5 -2.7503 -0.7317 7.3395 N.2 1 noname -0.1784 26 C14 -2.2893 -3.1061 6.7791 C.3 1 noname 0.0718 27 C15 -2.0528 2.0886 8.4241 C.3 1 noname 0.0456 28 H1 -2.1139 0.3028 0.9150 H 1 noname 0.1550 29 H2 -0.5709 -2.3302 -2.7292 H 1 noname 0.0639 30 H3 2.2958 1.7931 -2.1381 H 1 noname 0.0631 31 H4 0.7795 -1.4302 -4.6341 H 1 noname 0.0623 32 H5 -2.4964 2.2031 3.6762 H 1 noname 0.0405 33 H6 -1.5133 1.8514 2.2346 H 1 noname 0.0405 34 H7 -3.2554 1.4861 2.2346 H 1 noname 0.0405 35 H8 2.1948 0.6169 -4.3249 H 1 noname 0.0622 36 H9 1.2250 -0.0094 3.3180 H 1 noname 0.0536 37 H10 1.9997 1.4667 2.6942 H 1 noname 0.0536 38 H11 0.2607 1.4667 3.0740 H 1 noname 0.0536 39 H12 -2.2814 -3.2258 7.8624 H 1 noname 0.0312 40 H13 -3.1464 -3.6344 6.3614 H 1 noname 0.0312 41 H14 -1.3703 -3.5172 6.3614 H 1 noname 0.0312 42 H15 -2.1668 2.0335 9.5067 H 1 noname 0.0536 43 H16 -1.1680 1.5278 8.1229 H 1 noname 0.0536 44 H17 -1.9428 3.1303 8.1229 H 1 noname 0.0536 @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 7 12 1 12 8 13 2 13 10 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 2 18 13 18 1 19 14 19 2 20 14 20 1 21 17 21 1 22 19 22 1 23 20 23 2 24 22 24 1 25 22 25 2 26 23 26 1 27 23 25 1 28 24 27 1 29 4 28 1 30 8 29 1 31 12 30 1 32 13 31 1 33 15 32 1 34 15 33 1 35 15 34 1 36 18 35 1 37 21 36 1 38 21 37 1 39 21 38 1 40 26 39 1 41 26 40 1 42 26 41 1 43 27 42 1 44 27 43 1 45 27 44 1 @SUBSTRUCTURE 1 noname 1