HMDB0243498 RDKit 3D 1-(3-Carboxypropyl)-3,7-dimethylxanthine 33 34 0 0 0 0 0 0 0 0999 V2000 -3.3018 -2.0981 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0629 -0.7411 1.0218 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 0.3407 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 1.3637 0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 0.9649 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9689 -0.3846 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 -1.0456 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 -2.2869 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 -0.4338 -0.8985 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 -1.1410 -1.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4096 -1.1842 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9549 0.1417 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0892 -0.0373 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4472 -1.1900 1.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7570 1.0552 1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.8867 -1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 1.5261 -1.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 1.5644 -0.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1768 2.9864 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7653 -2.2807 2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -2.8039 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 -2.2482 1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 0.3369 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.6919 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -2.2052 -1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -1.7494 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -1.7590 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1979 0.7539 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 0.7229 -0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 1.6177 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2651 3.4944 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 3.0816 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 3.4433 -0.5050 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 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 9 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 6 2 1 0 18 5 1 0 1 20 1 0 1 21 1 0 1 22 1 0 3 23 1 0 10 24 1 0 10 25 1 0 11 26 1 0 11 27 1 0 12 28 1 0 12 29 1 0 15 30 1 0 19 31 1 0 19 32 1 0 19 33 1 0 M END