HMDB0094669 RDKit 3D Methyl neopentyl phthalic acid 36 36 0 0 0 0 0 0 0 0999 V2000 3.8825 2.5068 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 1.0980 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 0.5039 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 1.2629 0.3334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3767 -0.9336 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5530 -1.6859 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5919 -3.0441 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 -3.6950 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -3.0009 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 -1.5966 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -0.9902 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0697 -1.8163 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 0.2919 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.9592 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7549 0.8258 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3590 1.2742 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -0.4679 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8162 1.8914 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 3.0111 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 2.8249 -1.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 2.7560 0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -1.1070 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5138 -3.5824 -0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3899 -4.7855 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -3.5955 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3730 2.0706 0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0728 0.8123 1.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 0.5908 -1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2977 1.2920 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 2.3026 -1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1781 -1.2089 -0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -0.3031 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -0.8645 0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 1.5076 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 2.8508 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 2.0451 -0.5357 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 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 10 5 1 0 1 19 1 0 1 20 1 0 1 21 1 0 6 22 1 0 7 23 1 0 8 24 1 0 9 25 1 0 14 26 1 0 14 27 1 0 16 28 1 0 16 29 1 0 16 30 1 0 17 31 1 0 17 32 1 0 17 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 M END