HMDB0259350 RDKit 3D Tyropanoic acid 40 40 0 0 0 0 0 0 0 0999 V2000 -6.5715 -1.3884 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3898 -0.6565 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1532 -1.4757 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9280 -0.8619 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 0.2085 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6900 -1.4649 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4592 -0.9116 0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -1.2463 2.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -2.5808 3.4255 I 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -0.6752 2.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 0.2058 1.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 1.0018 2.6094 I 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 0.5340 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 1.4709 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 0.8695 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1974 1.8341 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 3.0608 -0.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 -0.3212 -1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -0.4105 -2.9177 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -1.3999 -0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -0.0379 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.4691 -1.7382 I 0 0 0 0 0 0 0 0 0 0 0 0 -7.5074 -1.2481 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3433 -2.4620 -0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7731 -0.9861 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2350 0.3488 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4951 -0.5974 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3238 -2.4897 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0978 -1.6501 -1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 -2.3610 -0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -0.9221 3.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 1.7990 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4267 2.4086 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 0.4967 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5743 2.1995 -2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0855 1.3623 -2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 3.8956 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 3.4312 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 2.8440 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3498 -2.2930 -1.4257 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 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 13 21 2 0 21 22 1 0 21 7 1 0 1 23 1 0 1 24 1 0 1 25 1 0 2 26 1 0 2 27 1 0 3 28 1 0 3 29 1 0 6 30 1 0 10 31 1 0 14 32 1 0 14 33 1 0 15 34 1 0 16 35 1 0 16 36 1 0 17 37 1 0 17 38 1 0 17 39 1 0 20 40 1 0 M END