HMDB0031454 RDKit 3D trans-Jasmone 28 28 0 0 0 0 0 0 0 0999 V2000 4.5272 -0.4801 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 0.4292 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2359 -0.0376 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -0.3952 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0618 -0.8602 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2497 0.0420 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -0.3524 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 -1.7651 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 0.8011 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 1.9760 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 1.4684 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4916 2.0924 -1.7171 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -0.8215 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 -1.3366 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4578 0.0608 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 1.4534 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0503 0.4864 1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -0.0779 -1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9363 -0.3262 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -1.9048 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -0.8134 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 -1.6717 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1810 -2.3099 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9218 -2.2769 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8476 0.8396 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 0.7781 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 2.8999 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1372 2.1022 0.8864 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 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 6 1 0 1 13 1 0 1 14 1 0 1 15 1 0 2 16 1 0 2 17 1 0 3 18 1 0 4 19 1 0 5 20 1 0 5 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 10 28 1 0 M END