HMDB0253058 RDKit 3D (S)-6-Acetamido-2-(2-((S)-2-acetamido-4-methylpentanamido)acetamido)-N-(4-met... 79 80 0 0 0 0 0 0 0 0999 V2000 -3.1423 8.2717 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 6.8295 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 6.2926 -1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1321 6.0705 0.9969 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 4.8074 1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9138 3.7990 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 2.5073 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 1.8525 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0984 0.6031 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 0.8717 -0.2325 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -0.1865 0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 -1.1846 0.9031 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 -0.4123 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 0.2457 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5255 0.3583 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 0.4290 1.0968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5517 0.2736 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2978 -1.2349 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6995 -2.3604 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -2.8217 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5405 -2.1314 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7775 0.4096 -0.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8940 1.4637 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9541 1.0768 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2724 2.4896 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -0.4234 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 -0.2504 1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -1.7450 -0.6319 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -2.5987 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -3.8771 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 -4.6212 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4529 -3.9154 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5836 -4.5711 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6685 -6.0304 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7963 -3.8595 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6962 -2.4777 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7057 -1.7853 0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 -1.8964 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -2.4506 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 -1.8841 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 8.8289 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5249 8.5861 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 8.4992 0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 6.5776 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 4.8492 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 4.4961 2.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 4.2237 -0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 3.6249 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 2.6272 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9080 1.8737 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 2.5674 -1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8751 1.6421 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9879 0.2346 -1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 1.7756 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.5865 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8849 -0.9033 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0214 0.8839 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0800 0.8625 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2803 -1.3390 -1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9725 -1.4186 -2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 -3.2586 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 -2.1098 -1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1504 -3.6546 -1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3820 -3.4517 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 -1.4141 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 -1.9726 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8702 -3.0989 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5904 -0.0437 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8439 1.5286 1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2918 1.1814 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 -0.0519 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.0681 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -4.4706 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -5.7000 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4575 -6.0880 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7849 -6.3584 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9874 -6.6912 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 -4.3542 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 -0.7630 -0.2456 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 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 9 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 33 35 2 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 29 1 0 39 32 1 0 1 41 1 0 1 42 1 0 1 43 1 0 4 44 1 0 5 45 1 0 5 46 1 0 6 47 1 0 6 48 1 0 7 49 1 0 7 50 1 0 8 51 1 0 8 52 1 0 9 53 1 0 10 54 1 0 13 55 1 0 13 56 1 0 14 57 1 0 17 58 1 0 18 59 1 0 18 60 1 0 19 61 1 0 20 62 1 0 20 63 1 0 20 64 1 0 21 65 1 0 21 66 1 0 21 67 1 0 22 68 1 0 24 69 1 0 24 70 1 0 24 71 1 0 28 72 1 0 30 73 1 0 31 74 1 0 34 75 1 0 34 76 1 0 34 77 1 0 35 78 1 0 40 79 1 0 M END