HMDB0028690 RDKit 3D Alanylisoleucine 32 31 0 0 0 0 0 0 0 0999 V2000 -3.1405 0.6924 -1.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 -0.1141 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 -0.1667 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5930 1.2456 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -1.0312 0.6281 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7021 -0.6115 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -0.1959 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5887 -0.2018 2.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 0.2358 0.4472 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3230 1.6792 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1734 0.1941 -0.9807 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 -2.4493 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 -3.2042 -0.3321 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 -2.9887 0.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 1.6822 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 0.1591 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2848 0.8642 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 -1.0916 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.4343 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6560 -0.5787 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 1.6850 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0593 1.8935 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 1.1831 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5469 -0.9685 1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.6160 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -0.3639 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4012 1.7730 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4527 2.3100 0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2055 2.1133 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0201 0.7248 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 -0.8057 -1.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -3.4817 0.1222 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 2 0 7 9 1 0 9 10 1 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 1 4 21 1 0 4 22 1 0 4 23 1 0 5 24 1 1 6 25 1 0 9 26 1 1 10 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 14 32 1 0 M END