HMDB0246676 RDKit 3D Propylenediamine tetra-acetic acid 39 38 0 0 0 0 0 0 0 0999 V2000 -0.4296 -1.0017 -1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -0.0972 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5454 -0.5477 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.5248 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7813 -1.0542 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9739 -0.2782 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -0.7574 2.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.8919 2.4594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 0.7625 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 0.8619 -1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2847 -0.1477 -1.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 2.1029 -1.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8190 -0.2205 -0.0635 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -1.4675 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 -1.8091 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7573 -2.7055 1.6875 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6798 -1.2532 0.2599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 0.7857 -0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2868 2.1043 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 2.1460 0.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0219 3.2704 0.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -0.7825 -2.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -2.0608 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -0.7619 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.9298 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5156 0.1368 1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 -1.5631 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -2.0345 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8084 -1.2497 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 0.8561 3.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 1.0878 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 1.4803 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 2.5368 -2.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -2.3382 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5584 -1.6022 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 -1.5227 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7555 0.6567 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.0430 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6183 4.1272 -0.3398 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 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 1 22 1 0 1 23 1 0 1 24 1 0 2 25 1 0 3 26 1 0 3 27 1 0 5 28 1 0 5 29 1 0 8 30 1 0 9 31 1 0 9 32 1 0 12 33 1 0 14 34 1 0 14 35 1 0 17 36 1 0 18 37 1 0 18 38 1 0 21 39 1 0 M END