@MOLECULE DB07162 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 -4.2935 -7.3757 1.9337 S 1 noname -0.1175 2 O1 -3.3413 -7.3334 3.2064 O.2 1 noname -0.1983 3 O2 -3.4437 -7.7691 0.6488 O.2 1 noname -0.1983 4 N1 -5.0101 -5.8168 1.6969 N.3 1 noname 0.0023 5 C1 -5.5384 -8.5506 2.1838 C.2 1 noname 0.0194 6 C2 -3.9577 -4.8071 1.5942 C.3 1 noname 0.0274 7 C3 -5.3427 -9.5892 3.0866 C.2 1 noname 0.0165 8 C4 -6.7344 -8.4561 1.4818 C.2 1 noname 0.0165 9 C5 -4.5908 -3.4300 1.3850 C.3 1 noname -0.0461 10 C6 -3.0491 -5.1363 0.4080 C.3 1 noname -0.0461 11 C7 -3.1319 -4.7984 2.8822 C.3 1 noname -0.0461 12 C8 -6.3429 -10.5333 3.2875 C.2 1 noname -0.0233 13 C9 -7.7347 -9.4002 1.6827 C.2 1 noname -0.0233 14 C10 -7.5389 -10.4388 2.5855 C.2 1 noname -0.0108 15 C11 -8.5392 -11.3828 2.7864 C.2 1 noname -0.0289 16 C12 -9.7642 -11.2703 2.0554 C.2 1 noname -0.0063 17 C13 -8.3199 -12.4499 3.7236 C.2 1 noname -0.0330 18 C14 -10.7313 -12.2944 2.2845 C.2 1 noname 0.0217 19 C15 -9.3201 -13.4429 3.9714 C.2 1 noname -0.0291 20 C16 -11.8938 -12.6054 1.5898 C.2 1 noname 0.0492 21 C17 -10.5219 -13.3320 3.2044 C.2 1 noname -0.0538 22 N2 -12.3101 -13.7848 2.0974 N.2 1 noname -0.3637 23 N3 -12.4778 -11.8869 0.6212 N.3 1 noname -0.1066 24 N4 -11.5315 -14.2042 3.0550 N.3 1 noname -0.0624 25 H1 -5.9722 -5.5180 1.6239 H 1 noname 0.1448 26 H2 -4.4048 -9.6634 3.6371 H 1 noname 0.0639 27 H3 -6.8879 -7.6417 0.7738 H 1 noname 0.0639 28 H4 -4.7998 -2.9753 2.3533 H 1 noname 0.0249 29 H5 -3.9031 -2.7951 0.8263 H 1 noname 0.0249 30 H6 -5.5204 -3.5386 0.8263 H 1 noname 0.0249 31 H7 -2.9678 -6.2181 0.3019 H 1 noname 0.0249 32 H8 -3.4727 -4.7127 -0.5026 H 1 noname 0.0249 33 H9 -2.0596 -4.7127 0.5798 H 1 noname 0.0249 34 H10 -2.9327 -5.8240 3.1930 H 1 noname 0.0249 35 H11 -2.1882 -4.2826 2.7052 H 1 noname 0.0249 36 H12 -3.6866 -4.2826 3.6660 H 1 noname 0.0249 37 H13 -6.1894 -11.3477 3.9955 H 1 noname 0.0629 38 H14 -8.6726 -9.3261 1.1322 H 1 noname 0.0629 39 H15 -9.9503 -10.4499 1.3623 H 1 noname 0.0637 40 H16 -7.3723 -12.5075 4.2591 H 1 noname 0.0629 41 H17 -9.1750 -14.2381 4.7026 H 1 noname 0.0643 42 H18 -13.4470 -11.6161 0.7078 H 1 noname 0.1258 43 H19 -11.9489 -11.6161 -0.1954 H 1 noname 0.1258 44 H20 -11.6829 -15.0508 3.5847 H 1 noname 0.1755 @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 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 2 13 12 14 2 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 2 20 18 20 1 21 18 21 2 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 1 26 22 24 1 27 4 25 1 28 7 26 1 29 8 27 1 30 9 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 16 39 1 42 17 40 1 43 19 41 1 44 23 42 1 45 23 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1