HMDB0029677 RDKit 3D Zapotinin 40 42 0 0 0 0 0 0 0 0999 V2000 -1.8854 -2.7703 2.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 -1.6268 1.2686 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 -0.7074 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 -0.9155 1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 -0.0118 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 1.0903 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 1.2895 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7578 2.4219 -0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 3.3239 -1.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 0.4140 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 0.5555 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1153 1.5626 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2637 1.5647 -1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 2.5176 -1.7497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 0.5609 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4319 0.5037 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 1.4773 -1.5534 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -0.5732 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5140 -0.6296 -0.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3888 -1.6225 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5221 -1.5489 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 -1.5077 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4215 -0.4496 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -0.4039 0.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2744 -2.5340 3.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -3.2849 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 -3.4817 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 -1.8074 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8424 -0.1849 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1587 1.8096 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 2.8483 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2240 3.7130 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 4.1569 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 2.3805 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 2.2971 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -1.7503 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 -2.6247 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -1.3538 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0440 -2.4237 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 -2.2744 1.0924 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 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 18 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 10 3 1 0 24 11 1 0 23 15 1 0 1 25 1 0 1 26 1 0 1 27 1 0 4 28 1 0 5 29 1 0 6 30 1 0 9 31 1 0 9 32 1 0 9 33 1 0 12 34 1 0 17 35 1 0 20 36 1 0 20 37 1 0 20 38 1 0 21 39 1 0 22 40 1 0 M END