HMDB0031592 RDKit 3D Brevifolincarboxylic acid 9-sulfate 33 35 0 0 0 0 0 0 0 0999 V2000 4.5106 0.5213 0.7641 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 -0.0507 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1584 -1.0086 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 -0.3606 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2342 0.9936 -1.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 1.3218 -2.7216 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 1.8928 -0.6861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 -0.2701 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1325 -0.0436 1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 0.1289 2.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6669 0.1014 2.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3841 0.2644 4.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.1246 2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 -0.2128 2.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7314 -0.4839 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 -0.5563 2.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 -0.6650 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 -0.9388 -0.4200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1894 -0.5794 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -0.7776 -1.4434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 0.4248 -2.6320 S 0 0 0 0 0 6 0 0 0 0 0 0 -0.4565 0.0997 -3.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 1.7575 -2.0741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8703 0.5413 -3.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 -0.3127 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8973 -0.9748 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -1.9815 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 -0.9158 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 2.6457 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 -0.0617 3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -0.7471 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5173 -1.0197 -0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9174 1.3921 -3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 19 25 2 0 9 2 1 0 25 13 1 0 25 8 1 0 3 26 1 0 3 27 1 0 4 28 1 0 7 29 1 0 14 30 1 0 16 31 1 0 18 32 1 0 24 33 1 0 M END