HMDB0259500 RDKit 3D Glucosaminylmuramyl-2-alanine-D-isoglutamine 88 89 0 0 0 0 0 0 0 0999 V2000 -4.6932 -4.6903 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 -4.3640 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7480 -5.1909 1.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -3.0776 1.7511 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -2.7163 2.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -2.4518 4.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5444 -3.3350 5.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7866 -1.1919 4.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -0.1586 3.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -0.2149 3.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 0.7579 2.9293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 -0.2445 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4404 -0.2248 1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 0.6190 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2015 0.0177 -1.0082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 0.7541 -2.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4951 0.1360 -3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 0.0567 -3.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 2.2194 -2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 2.5016 -2.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 2.8264 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1086 4.0267 -0.8469 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 1.8049 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 1.5264 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 -1.5106 2.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1521 -1.6974 1.1023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2465 -1.7000 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -3.0693 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8240 -0.7119 0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 -0.1508 -0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -0.3386 0.3586 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7658 0.6462 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 2.0437 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2170 0.4730 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -0.4477 -0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0072 1.3032 -1.5225 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 1.0578 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1856 2.2923 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6589 2.2440 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 2.1292 -2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4846 1.5755 -2.8193 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4709 2.5223 -3.5854 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7834 0.4596 -2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0991 0.5406 -3.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9836 -0.2883 -2.9343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1179 -3.7519 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 -5.2960 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 -5.1728 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -2.3967 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 -3.5656 2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -2.6779 4.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6735 -3.6281 4.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.7845 4.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 -0.1371 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1821 -1.2061 3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0932 1.2600 3.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8489 0.5585 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1801 1.0606 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 0.6149 -2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.8480 -3.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 0.7551 -4.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2537 0.5143 -4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 2.7853 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 2.8366 -3.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 3.0512 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 4.2700 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3371 2.2582 1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 2.2185 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6683 0.5386 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -1.3689 3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5119 -1.5007 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -3.6367 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9859 -3.6530 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -2.8890 0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8136 -0.7935 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1790 0.6851 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 2.1089 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 2.8024 -0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 2.0934 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 2.0632 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6785 0.2962 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 2.6746 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7947 3.1085 -1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0873 1.3768 -0.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0951 3.1794 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 2.1811 -3.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6562 0.5533 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1966 -0.8663 -2.1443 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 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 12 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 2 0 37 43 1 0 43 44 2 0 43 45 1 0 25 5 1 0 23 14 1 0 1 46 1 0 1 47 1 0 1 48 1 0 4 49 1 0 5 50 1 0 6 51 1 0 7 52 1 0 9 53 1 0 10 54 1 0 10 55 1 0 11 56 1 0 12 57 1 0 14 58 1 0 16 59 1 0 17 60 1 0 17 61 1 0 18 62 1 0 19 63 1 0 20 64 1 0 21 65 1 0 22 66 1 0 23 67 1 0 24 68 1 0 24 69 1 0 25 70 1 0 27 71 1 0 28 72 1 0 28 73 1 0 28 74 1 0 31 75 1 0 32 76 1 0 33 77 1 0 33 78 1 0 33 79 1 0 36 80 1 0 37 81 1 0 38 82 1 0 38 83 1 0 39 84 1 0 39 85 1 0 41 86 1 0 41 87 1 0 45 88 1 0 M END