HMDB0014735 RDKit 3D Gadoteridol 58 65 0 0 0 0 0 0 0 0999 V2000 4.2106 -0.4164 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8119 -0.5232 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6169 0.6230 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 0.5194 -0.8857 N 0 0 0 0 0 4 0 0 0 0 0 0 0.9182 1.7326 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 2.1367 -1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9046 1.5581 -0.0212 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2321 1.3808 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 0.5085 0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 -0.5571 0.8447 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2795 -1.5533 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7045 -1.2607 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 -1.1813 -0.9942 N 0 0 0 0 0 4 0 0 0 0 0 0 0.0936 -0.6850 -2.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -0.4763 -1.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.4615 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 -2.8877 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 -4.1337 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4117 -1.9562 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -0.0404 0.5787 Gd 0 0 0 0 0 8 0 0 0 0 0 0 -0.2944 -0.1784 2.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 -0.2290 2.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2860 0.2674 3.8813 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 -1.1467 2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7407 1.6256 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3470 2.7421 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 3.9345 1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9975 2.5250 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9743 -0.1981 1.3259 O 0 0 0 0 0 3 0 0 0 0 0 0 4.8610 -1.0269 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 0.6191 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 -0.7655 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6762 -1.5538 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2295 0.8529 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 1.5483 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7092 2.5397 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 1.6054 -2.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 3.2604 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 2.2423 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 1.3744 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8531 2.3404 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 0.0782 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 0.9406 1.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 -1.5391 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9967 -2.5929 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7926 -2.2500 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 -0.6752 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 0.0997 -2.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0160 -1.5376 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 0.1358 -2.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -1.2222 -1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -3.1797 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -2.7490 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6906 -2.2115 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1853 -1.2921 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6615 2.2495 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 3.3943 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4613 -0.3543 2.0582 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 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 20 29 1 0 29 2 1 0 15 4 1 0 20 4 1 0 20 7 1 0 28 7 1 0 20 10 1 0 24 10 1 0 20 13 1 0 1 30 1 0 1 31 1 0 1 32 1 0 2 33 1 0 3 34 1 0 3 35 1 0 5 36 1 0 5 37 1 0 6 38 1 0 6 39 1 0 8 40 1 0 8 41 1 0 9 42 1 0 9 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 14 48 1 0 14 49 1 0 15 50 1 0 15 51 1 0 16 52 1 0 16 53 1 0 24 54 1 0 24 55 1 0 28 56 1 0 28 57 1 0 29 58 1 0 M CHG 6 4 1 7 1 10 1 13 1 20 -2 29 1 M END