HMDB0251505 RDKit 3D Djenkolic acid 29 28 0 0 0 0 0 0 0 0999 V2000 4.5656 -0.6941 -0.9318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6287 -0.2212 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 -1.3542 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.9926 1.6067 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 0.0103 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7960 -0.9780 -0.2667 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.0894 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0657 0.3379 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5429 -0.9721 0.6883 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 1.2476 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 2.4209 -0.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4585 0.7776 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 1.0740 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9332 1.4333 -1.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 2.0062 0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1395 -1.4353 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -1.0485 -1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2770 -0.0988 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -2.2607 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 -1.6633 -0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5868 0.1928 1.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3928 0.9294 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7506 1.0420 -1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -0.4415 -1.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.7502 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9870 -1.4235 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7084 -1.5370 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6809 -0.1300 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4117 2.9392 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 1 16 1 0 1 17 1 0 2 18 1 0 3 19 1 0 3 20 1 0 5 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 8 25 1 0 9 26 1 0 9 27 1 0 12 28 1 0 15 29 1 0 M END