HMDB0060608 RDKit 3D N-isopropylterephthalamic acid 28 28 0 0 0 0 0 0 0 0999 V2000 -3.7904 -0.4512 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 0.3596 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6761 1.7638 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 0.3273 0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -0.2352 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.7272 -1.8937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 -0.2633 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 -0.9526 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 -1.0233 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -0.3854 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8574 -0.4283 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3582 0.1629 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -1.1225 -1.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.2912 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 0.3603 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4071 -1.2693 0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4803 0.2038 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 -0.8476 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -0.1161 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5752 2.2229 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1694 2.4315 0.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7543 1.7739 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 0.7341 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -1.4583 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -1.5519 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4989 -1.5276 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0194 0.8137 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 0.9147 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 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 10 14 1 0 14 15 2 0 15 7 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 8 24 1 0 9 25 1 0 13 26 1 0 14 27 1 0 15 28 1 0 M END