HMDB0248731 RDKit 3D Aurintricarboxylic acid 45 47 0 0 0 0 0 0 0 0999 V2000 3.5487 -4.9123 0.7823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5654 -4.2260 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4448 -4.8064 -0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 -2.7873 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5483 -2.0619 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -0.6233 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4915 0.1184 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -0.6063 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4627 -1.3131 -1.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -2.0072 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 -2.0493 -1.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 -2.7483 -2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9460 -1.3477 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 -1.3790 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4801 -0.7566 1.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2961 -2.0925 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -0.6444 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 1.5685 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6106 2.2326 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 3.5824 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 4.3753 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 5.7604 0.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 3.7245 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 4.5073 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 5.7600 1.5396 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 3.8569 2.1309 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 2.3249 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7251 -0.0055 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -0.7414 1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 -2.1861 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -2.8839 1.5505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -5.1564 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6848 -2.5857 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 -1.2692 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -2.5554 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -3.2768 -3.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 -1.7070 -0.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -0.1295 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 1.6677 -1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 4.0938 -0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5899 6.2874 -0.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7234 4.2935 2.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 1.9218 1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7914 1.0554 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -0.2725 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 7 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 23 27 2 0 6 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 30 4 1 0 17 8 1 0 27 18 1 0 3 32 1 0 5 33 1 0 9 34 1 0 10 35 1 0 12 36 1 0 16 37 1 0 17 38 1 0 19 39 1 0 20 40 1 0 22 41 1 0 26 42 1 0 27 43 1 0 28 44 1 0 29 45 1 0 M END