HMDB0256284 RDKit 3D Pentetic acid 50 49 0 0 0 0 0 0 0 0999 V2000 0.8127 -2.8263 0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 -2.8836 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -3.9404 -1.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1121 -1.8223 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 -0.5874 -0.4498 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 0.1842 -0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 -0.4016 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 0.4529 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 1.6421 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 2.5435 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4948 3.6029 1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 2.3791 -0.1936 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -0.1849 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2980 -0.8529 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5628 -1.2280 1.7643 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 -1.0952 0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 0.1996 -0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3764 -0.5032 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6981 0.1575 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5995 -0.7763 0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 -1.0847 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8575 -0.8496 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9226 -1.6263 0.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 1.3795 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 2.1767 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8725 1.7384 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 3.4518 1.0663 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -4.1080 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5158 -1.6808 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -2.1546 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8837 1.2316 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 0.3078 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 -1.3636 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 -0.5268 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 1.3593 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4889 2.2507 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 2.9296 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -1.0946 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4404 0.3215 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3632 -0.3360 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4999 0.3626 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 1.1868 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -1.5049 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 -0.6547 1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -0.3446 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1082 -1.7314 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6488 -1.0982 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 2.0226 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 1.1016 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0656 4.2784 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 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 2 0 10 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 3 28 1 0 4 29 1 0 4 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 9 35 1 0 9 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 16 40 1 0 17 41 1 0 17 42 1 0 18 43 1 0 18 44 1 0 20 45 1 0 20 46 1 0 23 47 1 0 24 48 1 0 24 49 1 0 27 50 1 0 M END