HMDB0304378 RDKit 3D indole-3-acetyl-alanine 31 32 0 0 0 0 0 0 0 0999 V2000 4.1106 -0.7082 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 -0.4671 -0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -0.0796 -0.6669 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 0.3722 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 1.2371 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2017 -0.6120 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -0.1828 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 0.3045 1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3527 0.7368 2.2313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 0.5903 1.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4050 0.8976 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8601 0.5441 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0711 -0.0409 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -0.3198 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2298 0.0010 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6931 0.2126 -1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 1.3593 -1.7568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -0.5758 -1.4922 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3092 -1.0405 1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -1.4853 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 0.2034 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -1.5034 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6990 1.1157 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 -1.4798 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -1.0965 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 0.3081 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 1.1599 3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0744 1.3820 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9231 0.7270 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -0.2541 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -0.7368 -1.8871 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 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 2 16 1 0 16 17 2 0 16 18 1 0 15 7 1 0 15 10 1 0 1 19 1 0 1 20 1 0 1 21 1 0 2 22 1 0 3 23 1 0 6 24 1 0 6 25 1 0 8 26 1 0 9 27 1 0 11 28 1 0 12 29 1 0 13 30 1 0 14 31 1 0 M CHG 1 18 -1 M END