@MOLECULE (2R)-2-amino-3-[3-oxo-3-(2-thienyl)propyl]sulfanyl-propanoic acid 29 29 0 0 0 SMALL GASTEIGER @ATOM 1 O1 4.5963 -0.1944 -1.8277 O.3 1 <1> -0.5544 2 C1 4.7504 0.4336 -0.6383 C.2 1 <1> 0.5823 3 C2 4.5135 -0.5411 0.5149 C.3 1 <1> 0.0092 4 N1 4.7770 0.0729 1.8208 N.3 1 <1> -0.6241 5 C3 3.1013 -1.1241 0.4426 C.3 1 <1> -0.3385 6 S1 1.8452 0.2143 0.3230 S.3 1 <1> -0.0460 7 C4 0.3224 -0.7682 0.0112 C.3 1 <1> -0.2866 8 C5 -0.8845 0.1522 0.1198 C.3 1 <1> -0.3650 9 C6 -2.1601 -0.6467 -0.0446 C.2 1 <1> 0.4883 10 O2 -2.1280 -1.8460 -0.1959 O.2 1 <1> -0.4507 11 C7 -3.4157 0.0977 -0.0067 C.ar 1 <1> -0.3405 12 C8 -3.5926 1.4508 0.1658 C.ar 1 <1> -0.1076 13 S2 -4.9502 -0.6915 -0.1870 S.2 1 <1> 0.3720 14 C9 -5.8192 0.7839 -0.0316 C.ar 1 <1> -0.2735 15 C10 -4.9640 1.8408 0.1518 C.ar 1 <1> -0.1942 16 O3 5.0875 1.5841 -0.5673 O.2 1 <1> -0.5021 17 H1 4.7159 0.3996 -2.6108 H 1 <1> 0.3582 18 H2 5.2558 -1.3896 0.3960 H 1 <1> 0.1818 19 H3 4.0766 0.7480 2.0915 H 1 <1> 0.2688 20 H4 5.6825 0.5214 1.8535 H 1 <1> 0.2652 21 H5 2.9067 -1.7394 1.3447 H 1 <1> 0.1806 22 H6 3.0157 -1.7942 -0.4356 H 1 <1> 0.1742 23 H7 0.2456 -1.6016 0.7369 H 1 <1> 0.1691 24 H8 0.3691 -1.2384 -0.9904 H 1 <1> 0.1680 25 H9 -0.8511 0.9538 -0.6506 H 1 <1> 0.1786 26 H10 -0.9106 0.6755 1.1017 H 1 <1> 0.1804 27 H11 -2.7952 2.1683 0.3002 H 1 <1> 0.1632 28 H12 -6.8940 0.8306 -0.0780 H 1 <1> 0.1774 29 H13 -5.2726 2.8680 0.2750 H 1 <1> 0.1661 @BOND 1 1 2 1 2 1 17 1 3 2 16 2 4 2 3 1 5 3 5 1 6 3 4 1 7 3 18 1 8 4 19 1 9 4 20 1 10 5 6 1 11 5 21 1 12 5 22 1 13 6 7 1 14 7 8 1 15 7 23 1 16 7 24 1 17 8 9 1 18 8 25 1 19 8 26 1 20 9 10 2 21 9 11 1 22 11 12 ar 23 11 13 ar 24 12 15 ar 25 12 27 1 26 13 14 ar 27 14 15 ar 28 14 28 1 29 15 29 1