HMDB0029294 RDKit 3D Caffeoyl aspartic acid 33 33 0 0 0 0 0 0 0 0999 V2000 -5.8338 -0.9054 2.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -0.6002 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9923 -0.5767 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8247 -0.3069 1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1545 0.2193 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 0.4259 0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 -0.2356 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -0.9980 -1.3323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 -0.0243 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -0.6388 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0211 -0.4734 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 0.3237 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 0.4383 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 -0.2480 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1969 -0.1490 0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 -1.0558 -1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -1.1672 -1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7155 1.5200 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 2.5618 -0.5281 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.6591 -0.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9752 -0.3730 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -1.2419 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7302 0.4876 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1981 -0.4936 -0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 1.0669 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 0.6559 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -1.2970 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8548 0.8819 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 1.0768 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7322 0.5527 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0209 -1.6034 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 -1.8055 -2.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6225 2.3238 -0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 5 18 1 0 18 19 2 0 18 20 1 0 17 11 1 0 3 21 1 0 4 22 1 0 4 23 1 0 5 24 1 0 6 25 1 0 9 26 1 0 10 27 1 0 12 28 1 0 13 29 1 0 15 30 1 0 16 31 1 0 17 32 1 0 20 33 1 0 M END