HMDB0060026 RDKit 3D Vanilloylglycine 27 27 0 0 0 0 0 0 0 0999 V2000 -3.2085 1.0618 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 0.4330 -0.6221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 -0.0862 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -0.0070 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.5441 0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3270 -0.4866 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3136 -1.0152 0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 0.0621 -1.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 0.1890 -1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 1.3389 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 2.1345 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 1.5862 -1.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3712 -1.1391 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 -1.2281 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6573 -0.6864 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 -0.7505 1.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2372 1.2190 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7016 2.0242 -1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 0.4638 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7902 0.4567 -1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4107 -0.9233 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -0.7360 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 0.1562 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 0.8886 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4398 -1.5407 2.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -1.7008 3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2786 -1.1699 2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 7 21 1 0 9 22 1 0 9 23 1 0 12 24 1 0 13 25 1 0 14 26 1 0 16 27 1 0 M END