HMDB0253816 RDKit 3D Koch acid 32 33 0 0 0 0 0 0 0 0999 V2000 -1.6503 2.4392 -0.1187 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 1.0411 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6039 0.2341 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 -1.1051 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -2.1551 -0.2903 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.0786 -1.4442 0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6645 -3.4387 0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.5044 -1.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2523 -1.6734 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1183 -0.8975 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1047 -1.5130 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 -0.7509 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7673 -1.5629 0.7395 S 0 0 0 0 0 6 0 0 0 0 0 0 3.5751 -2.8793 1.4697 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -0.7087 1.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 -1.9149 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1263 0.6141 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 1.2982 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 3.0069 0.1033 S 0 0 0 0 0 6 0 0 0 0 0 0 0.2288 3.7872 1.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8261 3.5624 -1.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 3.4779 0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 0.5032 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 2.9935 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 2.8727 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 0.7430 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4939 -1.7177 -2.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 -2.7558 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1371 -2.5948 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 -1.1410 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0601 1.1498 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 3.0341 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 4 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 12 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 18 23 2 0 23 2 1 0 23 10 1 0 1 24 1 0 1 25 1 0 3 26 1 0 8 27 1 0 9 28 1 0 11 29 1 0 16 30 1 0 17 31 1 0 22 32 1 0 M END