HMDB0013248 RDKit 3D Monoethylhexyl phthalic acid 42 42 0 0 0 0 0 0 0 0999 V2000 4.1493 2.5426 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 1.2730 -1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 0.4724 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 -0.8173 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7052 -0.9153 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2689 -2.3679 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1362 -3.0037 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 -0.1066 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6056 -0.3084 0.2966 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.4230 -0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 1.1296 -1.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9944 0.2727 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 -0.6049 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -0.8140 1.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5985 -0.1693 0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3298 0.6746 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 0.9141 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 1.8437 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8378 2.1407 -2.1968 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 2.4461 -2.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 2.3772 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5822 3.4038 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 2.8143 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 1.5791 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 0.7335 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8613 0.3214 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 1.1042 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -1.5632 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7240 -1.2946 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -0.5007 1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.3712 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -2.9521 -0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 -2.2235 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 -3.6195 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5495 -3.6899 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9358 0.9770 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7349 -0.2285 -1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -1.1084 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7058 -1.4858 2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6328 -0.3234 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1518 1.2009 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 1.8241 -2.6970 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 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 12 1 0 1 21 1 0 1 22 1 0 1 23 1 0 2 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 4 28 1 0 4 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 7 35 1 0 8 36 1 0 8 37 1 0 13 38 1 0 14 39 1 0 15 40 1 0 16 41 1 0 20 42 1 0 M END