HMDB0031762 RDKit 3D Carbadox 29 30 0 0 0 0 0 0 0 0999 V2000 6.2187 0.0718 1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 0.0528 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 0.2061 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 0.3784 1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 0.1809 -1.2517 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 0.3396 -1.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 -0.2298 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -0.0334 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 0.7752 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 0.9727 -1.5156 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.7789 1.7788 -2.4757 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9913 0.3571 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3674 0.5367 -0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2165 -0.0711 0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 -0.8830 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3020 -1.0688 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 -0.4588 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -0.6428 0.4157 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.6196 -1.4594 1.4018 O 0 0 0 0 0 1 0 0 0 0 0 0 6.5693 -0.9413 1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7555 0.5448 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1603 0.6468 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7754 0.0407 -2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 -0.8561 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 1.2910 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 1.1710 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2756 0.1142 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3104 -1.3725 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -1.6998 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 8 1 0 17 12 1 0 1 20 1 0 1 21 1 0 1 22 1 0 5 23 1 0 7 24 1 0 9 25 1 0 13 26 1 0 14 27 1 0 15 28 1 0 16 29 1 0 M CHG 4 10 1 11 -1 18 1 19 -1 M END