@MOLECULE 2-{[(2r)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxy-l-tyrosine 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 S1 -0.6234 1.3446 -0.9216 S.3 1 <1> 0.0379 2 O1 1.9179 3.0375 -0.8801 O.3 1 <1> -0.4925 3 O2 4.3080 2.3382 0.1274 O.3 1 <1> -0.4433 4 O3 2.0214 -3.0397 -0.8403 O.3 1 <1> -0.5386 5 O4 0.7362 -4.3943 0.3785 O.2 1 <1> -0.5145 6 O5 -3.5409 -0.0712 -1.3048 O.3 1 <1> -0.5253 7 O6 -3.1864 -0.6247 0.8307 O.2 1 <1> -0.5509 8 N1 -1.5056 -2.8617 -0.4004 N.3 1 <1> -0.6563 9 N2 -4.0158 2.0932 1.2963 N.3 1 <1> -0.6329 10 C1 0.0178 -1.2576 0.8209 C.3 1 <1> -0.3370 11 C2 1.1097 -0.2679 0.5617 C.ar 1 <1> 0.0394 12 C3 -0.1617 -2.2443 -0.3574 C.3 1 <1> 0.0114 13 C4 0.9024 0.9377 -0.1287 C.ar 1 <1> -0.2338 14 C5 2.3765 -0.5708 1.0615 C.ar 1 <1> -0.1696 15 C6 -1.6460 2.0265 0.4458 C.3 1 <1> -0.3983 16 C7 1.9687 1.8236 -0.2744 C.ar 1 <1> 0.1892 17 C8 -3.1332 1.7286 0.1802 C.3 1 <1> 0.0027 18 C9 3.4507 0.3036 0.9036 C.ar 1 <1> -0.1558 19 C10 3.2435 1.5062 0.2428 C.ar 1 <1> 0.1773 20 C11 0.8653 -3.3541 -0.2123 C.2 1 <1> 0.6119 21 C12 -3.2893 0.2265 -0.0180 C.2 1 <1> 0.6535 22 H1 0.2083 -1.8165 1.7644 H 1 <1> 0.1689 23 H2 -0.9472 -0.7469 1.0287 H 1 <1> 0.1809 24 H3 -0.0165 -1.7106 -1.3388 H 1 <1> 0.1929 25 H4 2.5381 -1.5152 1.5831 H 1 <1> 0.1674 26 H5 -1.4813 3.1163 0.5218 H 1 <1> 0.1691 27 H6 -1.3220 1.5962 1.4128 H 1 <1> 0.1759 28 H7 -3.4969 2.2785 -0.7353 H 1 <1> 0.1894 29 H8 4.4399 0.0569 1.2891 H 1 <1> 0.1812 30 H9 -2.1985 -2.2667 0.0342 H 1 <1> 0.2742 31 H10 -1.5227 -3.7645 0.0600 H 1 <1> 0.2715 32 H11 -3.9732 3.0731 1.5181 H 1 <1> 0.2637 33 H12 -3.8391 1.5445 2.1270 H 1 <1> 0.2707 34 H13 1.0703 3.1893 -1.3767 H 1 <1> 0.3559 35 H14 4.0618 3.1603 -0.3766 H 1 <1> 0.3415 36 H15 2.7110 -3.7474 -0.7693 H 1 <1> 0.3537 37 H16 -3.4671 -1.0443 -1.5120 H 1 <1> 0.3686 @BOND 1 1 13 1 2 1 15 1 3 2 16 1 4 2 34 1 5 3 19 1 6 3 35 1 7 4 20 1 8 4 36 1 9 5 20 2 10 6 21 1 11 6 37 1 12 7 21 2 13 8 12 1 14 8 30 1 15 8 31 1 16 9 17 1 17 9 32 1 18 9 33 1 19 10 11 1 20 10 12 1 21 10 22 1 22 10 23 1 23 11 13 ar 24 11 14 ar 25 12 20 1 26 12 24 1 27 13 16 ar 28 14 18 ar 29 14 25 1 30 15 17 1 31 15 26 1 32 15 27 1 33 16 19 ar 34 17 21 1 35 17 28 1 36 18 19 ar 37 18 29 1