HMDB0039031 RDKit 3D trans-O-Methylgrandmarin 40 42 0 0 0 0 0 0 0 0999 V2000 3.7467 -3.0283 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.6215 0.6477 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5504 -0.9494 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -1.6624 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -1.0014 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1271 0.3868 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 1.1213 0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3157 2.4250 0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 3.1532 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 4.4300 0.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 2.5165 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6451 1.1414 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4837 0.4237 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 1.1055 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 1.3187 -1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 2.6430 -1.7925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3196 0.3110 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5133 0.8552 -0.0387 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 -1.1398 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -1.2908 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 -1.9572 1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 -1.6928 -0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1213 -3.3706 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7934 -3.4095 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2694 -3.4704 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.7582 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 3.1079 0.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 0.5946 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1076 2.0402 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7750 2.7037 -2.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 3.1792 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 3.1400 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 0.4183 1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 1.0149 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9860 -0.9140 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3447 -0.7598 -1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0288 -2.3923 -1.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1726 -1.5578 2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2066 -2.0680 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 -2.9860 1.0967 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 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 6 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 13 3 1 0 22 5 1 0 13 7 2 0 1 23 1 0 1 24 1 0 1 25 1 0 4 26 1 0 11 27 1 0 12 28 1 0 14 29 1 0 16 30 1 0 16 31 1 0 16 32 1 0 17 33 1 0 18 34 1 0 20 35 1 0 20 36 1 0 20 37 1 0 21 38 1 0 21 39 1 0 21 40 1 0 M END