HMDB0014416 RDKit 3D Diatrizoate 29 29 0 0 0 0 0 0 0 0999 V2000 -4.4434 -1.8883 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.2566 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -1.3943 1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -0.5144 -0.8217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1896 0.1224 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -0.4828 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -2.4590 -1.3598 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 0.1465 -0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4569 -0.5615 -0.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0597 -1.3391 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -2.0354 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 -1.4591 1.5921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 1.4439 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 2.3954 0.5853 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.0343 2.0952 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0625 3.4685 0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1420 3.6656 2.0153 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0049 4.5389 -0.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 1.4198 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 2.4315 0.2053 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.5200 -2.9426 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5446 -1.9100 -1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 -1.3149 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7989 -0.4196 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -0.4593 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2973 -2.7176 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7408 -2.5326 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 -1.2457 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7312 5.2052 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 0 8 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 19 5 1 0 1 21 1 0 1 22 1 0 1 23 1 0 4 24 1 0 9 25 1 0 11 26 1 0 11 27 1 0 11 28 1 0 18 29 1 0 M END