HMDB0112100 RDKit 3D 5-Butyl-3,4-dimethyl-2-furannonanoic acid 54 54 0 0 0 0 0 0 0 0999 V2000 5.5938 2.6769 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3383 2.9799 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 1.7319 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1240 0.9982 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2574 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 -0.4031 -0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -1.6001 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6951 -2.2047 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1855 -2.2959 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2756 -0.9558 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2010 -0.0415 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -0.6022 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 0.3097 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 0.5087 -1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 1.4113 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 2.7297 -1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9551 2.8933 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 3.8128 -1.6216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7960 -2.3461 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -3.7602 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 -1.4650 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2880 -1.8190 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 3.5099 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 1.7744 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 2.5789 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 3.6715 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6562 3.4600 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 2.0700 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0926 1.0702 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 1.6738 -1.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 0.7297 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 -1.6136 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -3.2160 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -2.9743 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -2.7998 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2423 -0.5543 1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -1.1215 2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 0.9959 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 0.1415 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -1.6017 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -0.7856 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 1.2938 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6179 -0.0391 0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -0.4416 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1649 0.9963 -1.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9230 1.4822 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1890 0.9081 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8891 4.7858 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 -4.2614 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8532 -3.8831 1.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0311 -4.3175 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 -2.4565 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3659 -2.4246 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9514 -0.9525 0.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 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 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 7 19 2 0 19 20 1 0 19 21 1 0 21 22 1 0 21 5 2 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 4 30 1 0 4 31 1 0 8 32 1 0 8 33 1 0 9 34 1 0 9 35 1 0 10 36 1 0 10 37 1 0 11 38 1 0 11 39 1 0 12 40 1 0 12 41 1 0 13 42 1 0 13 43 1 0 14 44 1 0 14 45 1 0 15 46 1 0 15 47 1 0 18 48 1 0 20 49 1 0 20 50 1 0 20 51 1 0 22 52 1 0 22 53 1 0 22 54 1 0 M END