HMDB0059973 RDKit 3D 4-Hydroxy-5-(3',5'-dihydroxyphenyl)-valeric acid-O-glucuronide 50 51 0 0 0 0 0 0 0 0999 V2000 0.6500 0.0614 -1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5535 0.4696 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6551 0.8630 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8816 0.6557 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 -0.7875 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -1.4845 0.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3348 -0.9941 -1.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5305 -0.5674 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -1.4563 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 -1.0569 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 -1.9587 1.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7902 0.2517 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 1.1400 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5161 2.4743 -0.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 0.7295 -0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 0.5567 0.6357 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0007 0.2040 0.0440 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6906 -0.6842 0.8359 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8791 -1.0764 0.2470 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5182 -2.1885 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6034 -2.6616 0.5448 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -2.7184 2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7993 0.1334 0.1348 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0515 -0.2072 -0.3311 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0850 1.1230 -0.7892 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8573 2.2136 -1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 1.5043 -0.0436 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1146 2.5041 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 0.1735 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 1.9226 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 1.3041 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7651 1.0292 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 -1.1837 -1.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -1.1265 1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 -2.0709 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -0.3792 -2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9005 -2.4853 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 -2.9154 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6712 0.5473 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3439 2.7640 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4521 1.4425 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8704 -0.1383 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -1.4078 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 -3.7110 2.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 0.6088 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5670 0.6278 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7619 0.5269 -1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 2.5450 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1235 1.7465 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 3.1376 0.0198 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 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 15 8 1 0 27 17 1 0 3 29 1 0 3 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 6 34 1 0 7 35 1 0 7 36 1 0 9 37 1 0 11 38 1 0 12 39 1 0 14 40 1 0 15 41 1 0 17 42 1 6 19 43 1 6 22 44 1 0 23 45 1 1 24 46 1 0 25 47 1 6 26 48 1 0 27 49 1 1 28 50 1 0 M END