HMDB0030788 RDKit 3D Citrusal 35 36 0 0 0 0 0 0 0 0999 V2000 0.0986 4.2020 -0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 2.8709 -0.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 1.8126 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 2.0384 -0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9446 1.0082 -0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4591 -0.2683 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3278 -1.3467 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 -2.6099 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4704 -2.7333 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0564 -3.9095 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -1.6847 0.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1038 -0.4769 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 0.5299 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 0.4589 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 -0.8107 0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8248 -1.7938 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 -0.4814 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -1.4877 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -2.6486 1.7844 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 4.7118 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 4.3712 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 4.7326 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 3.0363 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9943 1.1696 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 -1.1358 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 -3.4265 0.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4685 1.0966 1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 1.0497 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6009 -2.8375 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 -1.9331 -1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -1.4545 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 0.0305 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0465 -1.4027 0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6548 0.2418 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -0.9193 2.4157 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 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 2 0 13 3 1 0 12 6 1 0 1 20 1 0 1 21 1 0 1 22 1 0 4 23 1 0 5 24 1 0 7 25 1 0 8 26 1 0 14 27 1 0 14 28 1 0 16 29 1 0 16 30 1 0 16 31 1 0 17 32 1 0 17 33 1 0 17 34 1 0 18 35 1 0 M END