HMDB0125163 RDKit 3D 2-[3-(sulfooxy)phenyl]acetic acid 23 23 0 0 0 0 0 0 0 0999 V2000 -2.3798 0.0554 1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0102 0.4073 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 0.9369 0.9071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4630 0.2839 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 -0.3004 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9531 -1.6699 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 -2.2049 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 -1.3863 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 -0.0181 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 0.8321 -0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 1.3425 0.9583 S 0 0 0 0 0 6 0 0 0 0 0 0 2.1863 1.3582 2.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5816 2.7744 0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 0.4540 1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 0.5141 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5597 1.8032 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -0.2587 -1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 1.3253 -1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -2.3042 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -3.2747 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4445 -1.8102 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -0.4332 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 1.5732 -0.4882 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 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 9 15 2 0 15 5 1 0 3 16 1 0 4 17 1 0 4 18 1 0 6 19 1 0 7 20 1 0 8 21 1 0 14 22 1 0 15 23 1 0 M END