HMDB0256928 RDKit 3D PURPURIN 27 29 0 0 0 0 0 0 0 0999 V2000 0.4562 2.6905 0.5221 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3707 1.4685 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 0.7529 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 1.3874 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0219 0.7352 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9722 -0.6146 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7556 -1.2761 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -0.5866 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 -1.2852 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2967 -2.5100 -0.5554 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -0.5898 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -1.2598 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2782 -2.5714 -0.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3619 -0.5522 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 -1.2583 0.1654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 0.7728 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 1.4898 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1042 2.8154 0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9114 0.7978 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8498 2.4408 0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 1.2662 -0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 -1.1221 -0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6868 -2.3190 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 -3.2892 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5972 -2.2471 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 1.3691 0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 3.4950 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 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 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 2 1 0 8 3 1 0 19 11 1 0 4 20 1 0 5 21 1 0 6 22 1 0 7 23 1 0 13 24 1 0 15 25 1 0 16 26 1 0 18 27 1 0 M END