HMDB0037681 RDKit 3D Vanillin isobutyrate 30 30 0 0 0 0 0 0 0 0999 V2000 -1.4179 2.6609 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 1.4716 0.7768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3055 0.2964 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6722 0.3142 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3030 -0.8582 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7272 -0.8562 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 -1.9046 -0.7082 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5852 -2.0227 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2287 -2.0061 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5510 -0.8546 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -0.8012 0.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 -0.5245 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 -0.3074 -1.6352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2036 -0.4919 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 0.5938 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 -0.0931 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 3.4773 1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 2.8749 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 2.4455 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 1.2319 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3176 0.0427 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1147 -2.9156 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6739 -2.9321 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5662 -1.4660 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.5842 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 0.4939 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 0.4814 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -0.8660 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 0.8594 -1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0844 0.0721 -0.9057 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 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 10 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 6 21 1 0 8 22 1 0 9 23 1 0 14 24 1 0 15 25 1 0 15 26 1 0 15 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 M END