HMDB0041013 RDKit 3D Isocyclocitral 27 27 0 0 0 0 0 0 0 0999 V2000 3.1124 -0.4522 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 -0.1628 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 1.0442 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2482 1.4018 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 1.8237 -1.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 0.3501 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5412 0.5503 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 0.1215 -0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 -1.0610 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -1.5343 -0.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -1.3174 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 -1.0818 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 0.5045 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 -1.0220 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 1.8635 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 2.3289 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 1.4316 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5548 2.9461 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5694 1.5134 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 0.4408 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1996 1.0959 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2606 -1.7173 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -0.8199 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 -2.4066 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -1.9718 -0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 -1.6895 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 -2.1797 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 4 16 1 0 5 17 1 0 5 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 M END