HMDB0038251 RDKit 3D xi-Pinol 27 28 0 0 0 0 0 0 0 0999 V2000 -3.0906 0.7426 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 0.1204 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 -1.0213 0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 -1.5742 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6839 -0.9227 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 -0.3884 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 0.7832 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 1.1912 0.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2652 0.3777 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 0.0979 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1618 1.0331 -1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5040 1.2465 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9405 1.5212 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8673 0.0325 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 -1.5793 1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -1.5595 1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1573 -2.6732 0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -1.5591 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 -0.0854 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2138 -1.1394 -1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 1.5576 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 0.8161 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5648 -0.9035 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 0.1741 2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6971 1.1102 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1687 0.5309 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 2.0711 -0.7385 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 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 7 2 1 0 9 5 1 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 4 16 1 0 4 17 1 0 5 18 1 0 6 19 1 0 6 20 1 0 7 21 1 0 10 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 11 27 1 0 M END