HMDB0254377 RDKit 3D (4S,7S,12Br)-7-[[(2R)-2-acetylsulfanyl-3-phenylpropanoyl]amino]-6-oxo-2,3,4,7... 62 65 0 0 0 0 0 0 0 0999 V2000 4.8831 -4.9729 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -3.5174 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1950 -2.9081 1.4851 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3562 -2.7323 -0.3581 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2297 -0.9806 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4875 -0.2490 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 1.1653 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8441 1.5017 1.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 2.8374 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6785 3.8405 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3693 3.5203 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 2.1644 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -0.4706 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 0.4705 -1.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 -1.0595 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.5991 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -1.6518 -1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -0.9021 -2.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0620 -0.7354 -3.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -0.0616 -4.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1375 0.4273 -3.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 0.2736 -2.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 -0.3920 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 -0.5234 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1806 -0.2334 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 -0.1457 1.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 1.1171 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0002 0.9071 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3929 2.2538 1.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 3.0997 2.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7450 2.5397 0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 0.0727 0.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -0.0635 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 0.3715 1.4738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7120 -5.1530 -0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 -5.5328 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9097 -5.1962 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -1.0688 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7892 -0.3910 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3155 -0.7680 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 0.7636 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1488 3.1499 2.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 4.8915 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 4.3106 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 2.0040 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 -1.8498 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 0.2530 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -1.9819 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -2.4323 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -1.1310 -3.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 0.0515 -5.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 0.9471 -4.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 0.6717 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6733 -1.6484 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 -1.0776 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6514 0.6879 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 0.0235 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -1.0363 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 1.4052 3.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8478 1.9135 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.3779 2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5513 3.4522 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 28 32 1 0 32 33 1 0 33 34 2 0 12 7 1 0 33 16 1 0 23 18 1 0 32 24 1 0 1 35 1 0 1 36 1 0 1 37 1 0 5 38 1 0 6 39 1 0 6 40 1 0 8 41 1 0 9 42 1 0 10 43 1 0 11 44 1 0 12 45 1 0 15 46 1 0 16 47 1 0 17 48 1 0 17 49 1 0 19 50 1 0 20 51 1 0 21 52 1 0 22 53 1 0 24 54 1 0 25 55 1 0 25 56 1 0 26 57 1 0 26 58 1 0 27 59 1 0 27 60 1 0 28 61 1 0 31 62 1 0 M END