HMDB0030893 RDKit 3D Isocitral 27 26 0 0 0 0 0 0 0 0999 V2000 3.6320 0.0896 -0.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5653 -0.0166 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 0.3739 1.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -0.4516 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 -0.5969 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 0.2725 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -0.2204 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1675 -1.7294 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 0.4984 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1608 1.9485 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 2.6780 -0.4759 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6271 1.1652 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -0.0470 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -0.5825 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4795 1.4116 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 0.4384 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 -0.3406 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.7185 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0717 -1.6576 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5392 -0.3393 1.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.3147 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2176 -1.9965 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 -2.0183 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 -2.2596 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 0.2236 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5842 0.0512 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0653 2.5091 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 1 12 1 0 1 13 1 0 1 14 1 0 3 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 5 19 1 0 5 20 1 0 6 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 10 27 1 0 M END