@MOLECULE n~6~-{(2r)-1-[(1r)-1-carboxy-2-(methylsulfanyl)ethoxy]-1-oxo-3-sulfanyl-2-propanyl}-6-oxo-l-lysine 46 45 0 0 0 SMALL GASTEIGER @ATOM 1 O 7.7944 1.9756 0.9884 O.3 1 UNL1111111111 -0.5622 2 C 7.5940 0.6778 0.6472 C.2 1 UNL1111111111 0.6223 3 OXT 8.2727 -0.2016 1.1036 O.2 1 UNL1111111111 -0.4990 4 CA 6.4034 0.5695 -0.2931 C.3 1 UNL1111111111 -0.0047 5 N 6.7502 -0.4364 -1.3073 N.3 1 UNL1111111111 -0.6358 6 C 5.1708 0.2427 0.5763 C.3 1 UNL1111111111 -0.3301 7 C 3.8798 0.2707 -0.2434 C.3 1 UNL1111111111 -0.2434 8 C 2.6701 0.0054 0.6584 C.3 1 UNL1111111111 -0.3563 9 C 1.3979 0.1649 -0.1431 C.2 1 UNL1111111111 0.6008 10 O 1.2959 0.8666 -1.1255 O.2 1 UNL1111111111 -0.5215 11 N 0.3069 -0.5481 0.3317 N.am 1 UNL1111111111 -0.6126 12 C -0.9598 -0.5282 -0.3870 C.3 1 UNL1111111111 0.0467 13 C -1.2936 -1.8895 -1.0142 C.3 1 UNL1111111111 -0.3553 14 S 0.0776 -2.3978 -2.1249 S.3 1 UNL1111111111 -0.1530 15 C -2.0484 -0.2102 0.6386 C.2 1 UNL1111111111 0.5623 16 O -1.9296 -0.1090 1.8283 O.2 1 UNL1111111111 -0.4768 17 O -3.2424 -0.0663 0.0038 O.3 1 UNL1111111111 -0.4047 18 C -4.3823 0.1665 0.8273 C.3 1 UNL1111111111 0.0817 19 C -4.8401 -1.1952 1.3376 C.2 1 UNL1111111111 0.5947 20 O -5.9353 -1.0377 2.1217 O.3 1 UNL1111111111 -0.5627 21 O -4.3689 -2.2750 1.1173 O.2 1 UNL1111111111 -0.4751 22 C -5.4350 0.7499 -0.1012 C.3 1 UNL1111111111 -0.3683 23 S -4.8909 2.4078 -0.6877 S.3 1 UNL1111111111 0.0577 24 C -6.4004 2.9891 -1.5183 C.3 1 UNL1111111111 -0.5111 25 H 8.5647 2.1191 1.5906 H 1 UNL1111111111 0.3565 26 HA 6.2467 1.5491 -0.8279 H 1 UNL1111111111 0.1859 27 H1 7.0750 -1.3023 -0.9000 H 1 UNL1111111111 0.2661 28 H2 5.9814 -0.6213 -1.9278 H 1 UNL1111111111 0.2635 29 H 5.2978 -0.7429 1.0655 H 1 UNL1111111111 0.1539 30 H 5.1052 0.9838 1.4028 H 1 UNL1111111111 0.1600 31 H 3.7593 1.2530 -0.7502 H 1 UNL1111111111 0.1683 32 H 3.9099 -0.4746 -1.0623 H 1 UNL1111111111 0.1460 33 H 2.7450 -0.9994 1.1190 H 1 UNL1111111111 0.1627 34 H 2.6498 0.7312 1.5009 H 1 UNL1111111111 0.1764 35 H 0.3590 -1.1380 1.1477 H 1 UNL1111111111 0.3245 36 H -0.9406 0.2881 -1.1783 H 1 UNL1111111111 0.2193 37 H -1.4537 -2.6602 -0.2359 H 1 UNL1111111111 0.1716 38 H -2.2409 -1.8185 -1.5858 H 1 UNL1111111111 0.1826 39 H -0.3643 -3.6190 -2.4502 H 1 UNL1111111111 0.1567 40 H -4.1200 0.8328 1.6906 H 1 UNL1111111111 0.1929 41 H -5.5971 0.0916 -0.9778 H 1 UNL1111111111 0.1757 42 H -6.4033 0.8294 0.4311 H 1 UNL1111111111 0.1797 43 H -6.2799 -1.8844 2.5039 H 1 UNL1111111111 0.3631 44 H -6.1766 3.9497 -1.9984 H 1 UNL1111111111 0.1747 45 H -6.7412 2.3015 -2.2982 H 1 UNL1111111111 0.1631 46 H -7.2234 3.1503 -0.8143 H 1 UNL1111111111 0.1631 @BOND 1 1 2 1 2 1 25 1 3 2 3 2 4 2 4 1 5 4 5 1 6 4 6 1 7 4 26 1 8 5 27 1 9 5 28 1 10 6 7 1 11 6 29 1 12 6 30 1 13 7 8 1 14 7 31 1 15 7 32 1 16 8 9 1 17 8 33 1 18 8 34 1 19 9 10 2 20 9 11 am 21 11 12 1 22 11 35 1 23 12 13 1 24 12 15 1 25 12 36 1 26 13 14 1 27 13 37 1 28 13 38 1 29 14 39 1 30 15 16 2 31 15 17 1 32 17 18 1 33 18 19 1 34 18 22 1 35 18 40 1 36 19 20 1 37 19 21 2 38 20 43 1 39 22 23 1 40 22 41 1 41 22 42 1 42 23 24 1 43 24 44 1 44 24 45 1 45 24 46 1