HMDB0061684 RDKit 3D N-Acetylisoleucine 27 26 0 0 0 0 0 0 0 0999 V2000 -3.2329 0.0539 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0061 -0.7967 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8136 0.1023 -0.0414 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0040 1.0772 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 -0.6573 -0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5318 0.3213 -0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 0.4978 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6049 1.5112 0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5922 -0.1860 1.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4954 -1.6952 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -1.6816 -2.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -2.7341 -1.2121 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1078 -0.2475 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -0.0866 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 1.1290 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2534 -1.3553 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 -1.4845 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 0.7162 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7387 2.1113 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 0.7502 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 0.9921 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -1.1675 0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5060 0.8885 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 1.7250 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 1.1473 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3873 2.4765 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3549 -3.4075 -0.4393 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 2 0 5 10 1 0 10 11 2 0 10 12 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 1 4 19 1 0 4 20 1 0 4 21 1 0 5 22 1 1 6 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 12 27 1 0 M END