HMDB0014370 RDKit 3D Gadodiamide 56 62 0 0 0 0 0 0 0 0999 V2000 -2.4416 3.8605 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 2.5398 1.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 1.4171 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0043 1.3964 0.5503 O 0 0 0 0 0 3 0 0 0 0 0 0 0.0378 -0.2547 0.0618 Gd 0 0 0 0 0 8 0 0 0 0 0 0 1.5627 -1.4436 0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5198 -2.6653 0.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 -3.5147 0.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3807 -3.1191 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1397 -2.0454 -0.7904 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.4834 -2.3412 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1955 -1.9013 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 -0.8918 0.8851 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.3592 -1.4949 2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.6207 2.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -0.4225 4.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4070 -0.0967 2.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 0.0859 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -2.0490 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -1.1426 -2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3148 0.0007 -1.4274 N 0 0 0 0 0 4 0 0 0 0 0 0 0.9221 1.0873 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 0.8176 -2.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 0.8761 -3.7226 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9397 0.5444 -1.4547 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5617 0.4647 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3477 1.3396 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4022 2.3504 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 3.2836 1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 1.1948 0.6145 O 0 0 0 0 0 3 0 0 0 0 0 0 -2.8109 4.3510 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 4.4983 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 3.9215 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8628 2.3296 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 -3.8647 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 -3.7743 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8350 -1.8173 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5618 -3.3933 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2479 -1.6340 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4855 -2.8453 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -1.5309 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -2.5593 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0847 -0.0414 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 -0.0085 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -3.0802 -2.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -1.7877 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4939 -1.6646 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 -0.8391 -3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0384 2.0820 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 0.9653 -3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2514 -0.3848 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0632 0.8746 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 2.3724 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 2.7379 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4818 4.0630 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 3.7744 1.5537 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 10 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 21 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 18 3 1 0 10 5 1 0 13 5 1 0 17 5 1 0 21 5 1 0 25 5 1 0 30 5 1 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 9 35 1 0 9 36 1 0 11 37 1 0 11 38 1 0 12 39 1 0 12 40 1 0 14 41 1 0 14 42 1 0 18 43 1 0 18 44 1 0 19 45 1 0 19 46 1 0 20 47 1 0 20 48 1 0 22 49 1 0 22 50 1 0 26 51 1 0 26 52 1 0 28 53 1 0 29 54 1 0 29 55 1 0 29 56 1 0 M CHG 6 4 1 5 -1 10 1 13 1 21 1 30 1 M END