HMDB0036795 RDKit 3D Azorubine 45 48 0 0 0 0 0 0 0 0999 V2000 4.9800 1.0371 -1.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.2125 -2.0232 S 0 0 0 0 0 6 0 0 0 0 0 0 3.0026 0.1657 -2.9797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 2.7587 -2.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 1.0262 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 2.0684 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2696 1.9213 1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 0.7494 1.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.5652 3.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5273 0.2884 3.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 0.1552 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7715 1.2651 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 1.1563 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 2.5518 -0.5881 S 0 0 0 0 0 6 0 0 0 0 0 0 -2.9389 3.8076 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6560 2.3694 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 2.7000 -2.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -0.0874 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 -0.2471 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6625 -1.4656 -2.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1635 -2.5975 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 -2.4593 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2124 -1.2426 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 -1.0781 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -2.1622 2.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0830 -0.2975 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -1.5016 2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 -2.5142 1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5977 -2.3823 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 -1.1864 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 -0.1489 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 2.8642 -3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8875 2.9824 -0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7056 2.7566 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6327 2.2615 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 3.0036 -2.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8402 0.6284 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -1.5892 -2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3481 -3.5751 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -3.3633 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 -3.0903 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -1.6177 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0618 -3.4857 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 -3.1676 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9975 -1.0357 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 13 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 8 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 5 1 0 24 11 1 0 31 26 1 0 23 18 1 0 4 32 1 0 6 33 1 0 7 34 1 0 12 35 1 0 17 36 1 0 19 37 1 0 20 38 1 0 21 39 1 0 22 40 1 0 25 41 1 0 27 42 1 0 28 43 1 0 29 44 1 0 30 45 1 0 M END