HMDB0035687 RDKit 3D Acetylvalerenolic acid 45 46 0 0 0 0 0 0 0 0999 V2000 -4.7986 0.0460 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9907 -0.6197 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3721 -1.6827 -0.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 -0.1216 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.7886 -0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7332 0.2423 -1.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6350 1.0389 -1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 2.4495 -1.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 0.2939 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 0.6613 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4308 0.3531 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 1.2297 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 2.6444 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5087 0.7846 -1.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3884 1.6080 -1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 -0.5441 -1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1894 -0.1298 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -1.5982 1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -1.6438 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 -3.0500 0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -1.0440 -0.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6086 0.6680 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 0.6824 2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2188 -0.6960 2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -1.6836 -1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 0.8458 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 -0.2992 -2.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 2.8912 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5595 2.4900 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 3.0563 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1211 1.7292 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -0.6718 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 3.2643 -0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5146 2.7751 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1920 3.0539 -0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6584 -1.2791 -1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 0.2464 2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 -0.0804 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 -1.9579 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 -2.1560 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1368 -1.0838 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -2.9793 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -3.4988 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 -3.7075 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.7390 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 10 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 5 1 0 21 9 1 0 1 22 1 0 1 23 1 0 1 24 1 0 5 25 1 0 6 26 1 0 6 27 1 0 8 28 1 0 8 29 1 0 8 30 1 0 10 31 1 0 11 32 1 0 13 33 1 0 13 34 1 0 13 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 18 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 20 43 1 0 20 44 1 0 21 45 1 0 M END