HMDB0001134 RDKit 3D Phosphoadenosine phosphosulfate 46 48 0 0 0 0 0 0 0 0999 V2000 6.3434 -2.7618 -0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4016 -1.9633 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -1.3179 1.1932 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8664 -0.5766 1.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -0.4473 1.4284 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 -1.0816 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -1.8686 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -2.3438 -1.4104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1837 -1.9159 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0314 -1.1112 -0.3023 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8002 -0.5374 0.0415 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1767 0.0343 -1.1169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 0.5724 -0.4665 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0275 1.0575 -1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.0628 -2.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6743 -0.8081 -1.7686 P 0 0 0 0 0 5 0 0 0 0 0 0 -4.6692 -0.8404 -2.8587 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2076 -2.4125 -1.2768 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -0.0664 -0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -1.2796 0.4080 S 0 0 0 0 0 6 0 0 0 0 0 0 -5.6941 -2.2331 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 -2.0426 1.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5184 -0.6088 1.2160 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3147 1.5157 0.4574 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0720 2.1141 1.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 3.7959 1.4094 P 0 0 0 0 0 5 0 0 0 0 0 0 0.0179 4.1420 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 4.1972 2.7352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 4.6621 1.3805 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 0.5221 1.0727 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0667 -0.0109 2.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3141 -2.4425 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0665 -3.6439 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 -0.0570 2.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 -2.1598 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.3150 0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 -0.2713 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 1.2873 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 1.8957 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 -2.2832 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 0.0785 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 2.2496 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 4.9771 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2552 5.2805 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 1.0670 1.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 -0.9858 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 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 1 0 16 17 2 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 13 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 24 30 1 0 30 31 1 0 7 2 1 0 30 11 1 0 10 6 1 0 1 32 1 0 1 33 1 0 4 34 1 0 9 35 1 0 11 36 1 1 13 37 1 1 14 38 1 0 14 39 1 0 18 40 1 0 23 41 1 0 24 42 1 6 28 43 1 0 29 44 1 0 30 45 1 1 31 46 1 0 M END