@MOLECULE 3-(butyldisulfanyl)alanine 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 N1 -3.2022 1.8695 -0.8437 N.3 1 <1> -0.6391 2 C1 -2.3933 0.6939 -0.4872 C.3 1 <1> 0.0022 3 C2 -1.1904 1.0248 0.4091 C.3 1 <1> -0.4140 4 S1 -0.1252 -0.4210 0.7344 S.3 1 <1> 0.0133 5 S2 0.9063 -0.8730 -0.9065 S.3 1 <1> -0.0161 6 C3 2.4282 0.1395 -0.9971 C.3 1 <1> -0.3366 7 C4 3.4235 -0.1688 0.1154 C.3 1 <1> -0.2711 8 C5 4.7286 0.6123 -0.1073 C.3 1 <1> -0.2521 9 C6 5.7324 0.3071 1.0040 C.3 1 <1> -0.4382 10 C7 -3.3323 -0.2281 0.2839 C.2 1 <1> 0.6353 11 O1 -3.8637 -0.0104 1.3395 O.2 1 <1> -0.5083 12 O2 -3.5134 -1.3862 -0.3871 O.3 1 <1> -0.5346 13 H1 -2.7085 2.5088 -1.4428 H 1 <1> 0.2626 14 H2 -3.5615 2.3575 -0.0371 H 1 <1> 0.2674 15 H3 -2.0720 0.2000 -1.4491 H 1 <1> 0.1914 16 H4 -1.5327 1.3752 1.4086 H 1 <1> 0.1900 17 H5 -0.6083 1.8596 -0.0186 H 1 <1> 0.1656 18 H6 2.1823 1.2160 -1.0142 H 1 <1> 0.1545 19 H7 2.8671 -0.0920 -1.9901 H 1 <1> 0.1678 20 H8 3.6479 -1.2534 0.1626 H 1 <1> 0.1519 21 H9 3.0066 0.0923 1.1088 H 1 <1> 0.1515 22 H10 4.5213 1.6984 -0.1417 H 1 <1> 0.1344 23 H11 5.1653 0.3535 -1.0905 H 1 <1> 0.1354 24 H12 6.6585 0.8775 0.8698 H 1 <1> 0.1435 25 H13 5.3307 0.5616 1.9914 H 1 <1> 0.1454 26 H14 6.0014 -0.7553 1.0225 H 1 <1> 0.1450 27 H15 -4.1189 -2.0204 0.0729 H 1 <1> 0.3528 @BOND 1 1 2 1 2 1 13 1 3 1 14 1 4 2 3 1 5 2 10 1 6 2 15 1 7 3 4 1 8 3 16 1 9 3 17 1 10 4 5 1 11 5 6 1 12 6 7 1 13 6 18 1 14 6 19 1 15 7 8 1 16 7 20 1 17 7 21 1 18 8 9 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 11 2 25 10 12 1 26 12 27 1