HMDB0037683 RDKit 3D Ethyl vanillin isobutyrate 33 33 0 0 0 0 0 0 0 0999 V2000 -2.3235 -3.0486 -0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 -1.5663 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2585 -0.9222 -0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 0.4182 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.1584 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3192 2.4955 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 3.2525 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 2.7300 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 3.1294 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 2.4087 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 1.0514 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 0.3764 -0.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8986 -0.2207 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3413 -0.1114 1.9626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1870 -0.9412 0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2070 0.0560 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 -2.0885 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0863 -3.6030 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -3.3135 -0.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -3.2411 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -1.0762 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 -1.4408 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3169 0.6545 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 4.3124 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9901 4.1886 0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 2.8800 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 -1.2582 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.4431 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 0.9427 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 0.4459 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 -3.0574 0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 -2.0581 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9841 -2.1107 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 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 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 11 4 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 5 23 1 0 7 24 1 0 9 25 1 0 10 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 M END