@MOLECULE n-[(2s)-2-(2-methylbenzyl)-3-sulfanylpropanoyl]-l-methionine 45 45 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.1195 3.2235 -0.4036 S.3 1 UNL1111111111 -0.1637 2 SD 5.1761 0.9977 -0.0592 S.3 1 UNL1111111111 -0.0077 3 O -0.4999 0.0002 -1.5982 O.2 1 UNL1111111111 -0.5167 4 O 2.0619 -2.1104 1.7451 O.3 1 UNL1111111111 -0.5784 5 OXT 2.4951 -3.4465 0.0152 O.2 1 UNL1111111111 -0.4848 6 N 0.6320 -0.4287 0.3014 N.am 1 UNL1111111111 -0.6095 7 C -1.3509 1.0228 0.4338 C.3 1 UNL1111111111 -0.1776 8 C -2.6092 1.3392 -0.3983 C.3 1 UNL1111111111 -0.2776 9 CA 1.6292 -1.2067 -0.4230 C.3 1 UNL1111111111 0.0319 10 C -0.3890 0.1884 -0.4069 C.2 0 ACE0 0.5932 11 C -3.5663 0.1859 -0.3324 C.ar 1 UNL1 -0.0447 12 C -0.6724 2.2831 0.9677 C.3 1 UNL1 -0.3215 13 CB 2.8693 -0.3762 -0.8276 C.3 1 UNL1 -0.3000 14 C -4.5354 0.0899 0.6741 C.ar 1 UNL1 0.0210 15 CG 3.5292 0.3111 0.3602 C.3 1 UNL1 -0.3268 16 C -3.4653 -0.8190 -1.2971 C.ar 1 UNL1 -0.1390 17 C 2.0956 -2.3881 0.4149 C.2 1 UNL1 0.6094 18 C -5.3904 -1.0152 0.7004 C.ar 1 UNL1 -0.1846 19 C -4.6779 1.1484 1.7173 C.3 1 UNL1 -0.4493 20 C -4.3193 -1.9179 -1.2631 C.ar 1 UNL1 -0.1635 21 C -5.2833 -2.0153 -0.2619 C.ar 1 UNL1 -0.1411 22 CE 6.2404 -0.4784 -0.0280 C.3 1 UNL1 -0.4981 23 H -1.6716 0.4007 1.3160 H 1 UNL1 0.1727 24 H -3.0886 2.2735 -0.0471 H 1 UNL1 0.1545 25 H -2.3289 1.5501 -1.4570 H 1 UNL1 0.1845 26 HA 1.1503 -1.6204 -1.3684 H 1 UNL1 0.2082 27 H 0.0908 2.0266 1.7243 H 1 UNL1 0.1508 28 H -1.4150 2.9259 1.4779 H 1 UNL1 0.1627 29 H 0.8125 -0.2470 1.2747 H 1 UNL1 0.3228 30 HB1 2.5477 0.3814 -1.5797 H 1 UNL1 0.1821 31 HB2 3.5774 -1.0380 -1.3680 H 1 UNL1 0.1620 32 HG1 2.9195 1.1723 0.6996 H 1 UNL1 0.1662 33 HG2 3.6148 -0.3671 1.2293 H 1 UNL1 0.1631 34 H -2.7030 -0.7436 -2.0775 H 1 UNL1 0.1768 35 H -6.1459 -1.0963 1.4783 H 1 UNL1 0.1476 36 H -5.3950 0.8722 2.5022 H 1 UNL1 0.1532 37 H -5.0370 2.0906 1.2762 H 1 UNL1 0.1589 38 H -3.7234 1.3591 2.2181 H 1 UNL1 0.1509 39 H -4.2312 -2.6974 -2.0157 H 1 UNL1 0.1515 40 H -5.9524 -2.8725 -0.2319 H 1 UNL1 0.1465 41 H 0.6623 4.2154 0.3129 H 1 UNL1 0.1536 42 H 2.3270 -2.8725 2.3174 H 1 UNL1 0.3627 43 HE1 6.2918 -0.9268 0.9689 H 1 UNL1 0.1607 44 HE2 5.9072 -1.2449 -0.7353 H 1 UNL1 0.1647 45 HE3 7.2548 -0.1732 -0.3149 H 1 UNL1 0.1722 @BOND 1 1 12 1 2 1 41 1 3 2 15 1 4 2 22 1 5 3 10 2 6 4 17 1 7 4 42 1 8 5 17 2 9 6 9 1 10 6 10 am 11 6 29 1 12 7 8 1 13 7 10 1 14 7 12 1 15 7 23 1 16 8 11 1 17 8 24 1 18 8 25 1 19 9 13 1 20 9 17 1 21 9 26 1 22 11 14 ar 23 11 16 ar 24 12 27 1 25 12 28 1 26 13 15 1 27 13 30 1 28 13 31 1 29 14 18 ar 30 14 19 1 31 15 32 1 32 15 33 1 33 16 20 ar 34 16 34 1 35 18 21 ar 36 18 35 1 37 19 36 1 38 19 37 1 39 19 38 1 40 20 21 ar 41 20 39 1 42 21 40 1 43 22 43 1 44 22 44 1 45 22 45 1