HMDB0304388 RDKit 3D indole-3-acetyl-tyrosine 42 44 0 0 0 0 0 0 0 0999 V2000 0.9531 -0.3895 -1.1077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0293 -1.2688 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 -1.7371 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -1.0105 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 -1.4676 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 -0.4629 -1.9926 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 0.6192 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 1.8603 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 2.7676 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 2.4581 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4208 1.2170 0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 0.2889 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -1.7754 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -1.2634 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0709 -0.5902 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 0.0206 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 -0.6158 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 -0.0464 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 1.2011 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1294 1.7872 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 1.8354 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 1.2864 0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -2.4257 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 -2.9232 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -2.9953 -1.8089 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4976 -1.5522 1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4562 -2.8340 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 -2.4607 -2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -0.5457 -2.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2099 2.1591 -1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4304 3.7749 -0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6617 3.1612 1.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6449 0.9086 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -2.5054 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -0.5385 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0631 -1.3383 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3901 0.2221 1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -1.5832 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 -0.5682 1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1741 2.6989 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 2.8187 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5458 1.8130 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 14 23 1 0 23 24 2 0 23 25 1 0 12 4 1 0 22 16 1 0 12 7 1 0 3 26 1 0 3 27 1 0 5 28 1 0 6 29 1 0 8 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 13 34 1 0 14 35 1 0 15 36 1 0 15 37 1 0 17 38 1 0 18 39 1 0 20 40 1 0 21 41 1 0 22 42 1 0 M CHG 1 25 -1 M END