HMDB0242158 RDKit 3D 1-Carboxyethylisoleucine 31 30 0 0 0 0 0 0 0 0999 V2000 -3.4831 0.8329 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3187 -0.2033 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 0.4561 -0.4983 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1592 -0.6653 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 0.6331 0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7991 -0.5373 0.1388 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1602 -0.5507 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7994 -1.5992 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9508 0.6778 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 0.6287 0.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 1.8737 -0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 0.9258 1.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 1.8581 1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 0.1439 2.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 1.0576 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 0.4664 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 1.7675 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 -1.1029 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -0.3150 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 1.2964 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5626 -0.3099 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -1.6187 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 -0.7906 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 1.5620 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.3483 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 -0.8321 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -1.3693 -1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 -1.6773 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 -2.5710 -0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 2.1597 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0511 -0.8488 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 1 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 2 19 1 0 3 20 1 6 4 21 1 0 4 22 1 0 4 23 1 0 5 24 1 6 6 25 1 0 7 26 1 0 8 27 1 0 8 28 1 0 8 29 1 0 11 30 1 0 14 31 1 0 M END