@MOLECULE ethyl n-acetyl-d-tyrosinate 35 35 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.8576 -1.8525 -0.8205 O.3 1 UNL111111111 -0.4346 2 O -0.6154 -2.4455 1.3367 O.2 1 UNL111111111 -0.5053 3 O 4.3261 1.2767 -0.8173 O.3 1 UNL111111111 -0.4722 4 O -3.7310 1.3754 0.5176 O.2 1 UNL111111111 -0.5366 5 N -1.8940 0.4502 -0.4036 N.am 1 UNL111111111 -0.6119 6 C -1.5926 -0.2887 0.8169 C.3 1 UNL111111111 0.0325 7 C -0.6102 0.4828 1.7342 C.3 1 UNL111111111 -0.3009 8 C 0.7020 0.7318 1.0623 C.ar 1 UNL111111111 -0.0718 9 C -0.9693 -1.6470 0.5089 C.2 1 UNL111111111 0.5773 10 C 1.7579 -0.1698 1.2469 C.ar 1 UNL111111111 -0.0998 11 C 0.8722 1.8493 0.2444 C.ar 1 UNL111111111 -0.0922 12 C -3.0025 1.2775 -0.4472 C.2 1 UNL111111111 0.6165 13 C 2.9738 0.0285 0.6090 C.ar 1 UNL111111111 -0.2443 14 C 2.0809 2.0677 -0.4123 C.ar 1 UNL111111111 -0.3097 15 C 3.1126 1.1492 -0.2181 C.ar 1 UNL111111111 0.2862 16 C -0.1524 -3.0210 -1.2535 C.3 1 UNL111111111 0.0121 17 C -3.2141 2.0067 -1.7425 C.3 1 UNL111111111 -0.5270 18 C 1.3308 -2.7024 -1.3129 C.3 1 UNL111111111 -0.4825 19 H -2.5565 -0.4675 1.3877 H 1 UNL111111111 0.2009 20 H -1.0891 1.4381 2.0401 H 1 UNL111111111 0.1748 21 H -0.4742 -0.0897 2.6784 H 1 UNL111111111 0.1738 22 H -1.2383 0.3701 -1.1650 H 1 UNL111111111 0.3272 23 H 1.6194 -1.0388 1.8953 H 1 UNL111111111 0.1688 24 H 0.0542 2.5588 0.1184 H 1 UNL111111111 0.1545 25 H 3.8085 -0.6553 0.7397 H 1 UNL111111111 0.1771 26 H 2.2147 2.9330 -1.0508 H 1 UNL111111111 0.1596 27 H -0.3788 -3.8727 -0.5863 H 1 UNL111111111 0.1446 28 H -0.5979 -3.1921 -2.2514 H 1 UNL111111111 0.1380 29 H -4.1112 2.6441 -1.6736 H 1 UNL111111111 0.1872 30 H -2.3683 2.6586 -1.9949 H 1 UNL111111111 0.1719 31 H -3.3729 1.3133 -2.5800 H 1 UNL111111111 0.1769 32 H 1.9051 -3.5376 -1.7295 H 1 UNL111111111 0.1579 33 H 1.5294 -1.8172 -1.9304 H 1 UNL111111111 0.1582 34 H 1.7335 -2.4895 -0.3119 H 1 UNL111111111 0.1668 35 H 4.3830 2.0888 -1.3755 H 1 UNL111111111 0.3261 @BOND 1 31 17 1 2 28 16 1 3 30 17 1 4 33 18 1 5 17 29 1 6 17 12 1 7 32 18 1 8 35 3 1 9 18 16 1 10 18 34 1 11 16 1 1 12 16 27 1 13 22 5 1 14 26 14 1 15 1 9 1 16 3 15 1 17 12 5 am 18 12 4 2 19 14 15 ar 20 14 11 ar 21 5 6 1 22 15 13 ar 23 24 11 1 24 11 8 ar 25 9 6 1 26 9 2 2 27 13 25 1 28 13 10 ar 29 6 19 1 30 6 7 1 31 8 10 ar 32 8 7 1 33 10 23 1 34 7 20 1 35 7 21 1