HMDB0032884 RDKit 3D Allura red AC 46 48 0 0 0 0 0 0 0 0999 V2000 -1.4105 3.0858 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 1.6785 -0.4358 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 0.8263 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4339 1.3156 0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 0.4402 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 1.0473 1.2522 S 0 0 0 0 0 6 0 0 0 0 0 0 -6.2750 0.6830 2.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0012 2.5521 1.1673 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2397 0.5052 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 -0.9241 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3202 -1.9015 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -1.3789 0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -0.5159 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -1.0961 -0.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 -0.4859 -0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 -1.0412 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -2.0610 -1.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4364 -2.5328 -2.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8617 -2.5621 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -2.0584 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -1.0368 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -0.5047 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0586 0.5150 0.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 1.2055 1.5411 S 0 0 0 0 0 6 0 0 0 0 0 0 6.1353 1.7756 2.8817 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5794 0.1661 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9985 2.4839 0.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 1.0263 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 0.4964 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -0.5360 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 3.6470 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6802 3.3958 0.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2415 3.3301 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 2.3761 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8532 -0.1211 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 -2.7233 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -1.4201 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 -2.3581 0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -2.4560 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -3.2806 -2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -3.3657 -2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 -2.4366 -1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 -0.8884 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6519 2.4134 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7795 1.8398 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7236 0.8801 0.9313 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 1 0 6 7 2 0 6 8 2 0 6 9 1 0 5 10 2 0 10 11 1 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 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 23 28 2 0 28 29 1 0 29 30 2 0 13 3 1 0 30 16 1 0 30 21 1 0 1 31 1 0 1 32 1 0 1 33 1 0 4 34 1 0 9 35 1 0 11 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 22 43 1 0 27 44 1 0 28 45 1 0 29 46 1 0 M END