HMDB0304382 RDKit 3D indole-3-acetyl-isoleucine 40 41 0 0 0 0 0 0 0 0999 V2000 -4.6038 1.6312 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 0.3249 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8917 0.4820 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 1.1970 -1.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2036 -0.8274 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 -0.6898 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -0.8647 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 -1.1519 0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 -0.7279 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 -0.9593 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -2.0627 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6161 -1.8294 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 -0.6166 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 0.1313 1.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0231 1.3921 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 1.9323 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 1.1770 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3511 -0.0654 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 -1.9517 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2538 -1.9024 -0.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5940 -3.2611 -0.2893 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.1631 1.9313 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 2.4015 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 1.4553 1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 -0.1932 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7725 -0.3335 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1411 1.1648 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 2.2863 -0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4552 0.9117 -1.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 1.0595 -2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -1.0814 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -0.4480 -2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 0.2411 -2.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -1.5294 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 -2.9588 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -2.4792 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3257 -0.2886 1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6434 1.9915 2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 2.9144 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 1.5970 -0.1109 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 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 5 19 1 0 19 20 2 0 19 21 1 0 18 10 1 0 18 13 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 4 30 1 0 5 31 1 0 6 32 1 0 9 33 1 0 9 34 1 0 11 35 1 0 12 36 1 0 14 37 1 0 15 38 1 0 16 39 1 0 17 40 1 0 M CHG 1 21 -1 M END