HMDB0038193 RDKit 3D Isoshyobunone 40 40 0 0 0 0 0 0 0 0999 V2000 -3.1059 1.6655 -1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 0.6934 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 0.6742 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6904 1.4572 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 1.3132 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 1.5149 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 0.1620 0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8839 0.1246 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5342 1.2916 1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6026 -1.1131 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -0.9078 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -2.0341 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8179 -0.6902 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6744 -1.6677 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -3.0412 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 -1.5377 -0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 2.4805 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 1.7234 -2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -0.0702 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 2.5535 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 1.4050 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 1.0849 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 0.5414 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 2.2542 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 2.0798 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 2.1685 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 0.1959 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 0.3186 -0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9586 1.5932 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5418 0.9911 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7222 2.1262 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4486 -0.9189 1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -1.8884 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0832 -1.5620 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -3.7152 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -3.4815 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5652 -3.0119 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -0.5954 -0.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 -1.8622 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -2.3152 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 13 3 1 0 1 17 1 0 1 18 1 0 2 19 1 0 4 20 1 0 4 21 1 0 4 22 1 0 5 23 1 0 5 24 1 0 6 25 1 0 6 26 1 0 7 27 1 0 8 28 1 0 9 29 1 0 9 30 1 0 9 31 1 0 10 32 1 0 10 33 1 0 10 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END