HMDB0304464 RDKit 3D phosphoadenosine-5'-phosphosulfate 42 44 0 0 0 0 0 0 0 0999 V2000 -5.6278 2.8122 -0.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 2.1517 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 2.0376 -1.9276 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 1.4161 -2.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 0.8833 -1.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 0.9606 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 1.5978 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 1.5386 1.6471 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8915 0.8786 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 0.5164 1.2543 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 -0.2076 1.4611 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2787 0.3453 0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 -0.6879 0.8442 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4957 -0.4316 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -0.2288 -1.2002 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9813 0.0407 -1.7687 P 0 0 0 0 0 5 0 0 0 0 0 0 5.0012 -0.1190 -0.6938 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 -1.1791 -2.9308 O 0 0 0 0 0 1 0 0 0 0 0 0 4.1091 1.5145 -2.5783 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6819 2.6564 -1.4680 S 0 0 0 0 0 6 0 0 0 0 0 0 5.3093 1.9976 -0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6808 3.5659 -2.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 3.5217 -0.9458 O 0 0 0 0 0 1 0 0 0 0 0 0 0.4188 -1.8272 0.2910 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9899 -3.0510 0.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 -3.8823 -1.0148 P 0 0 0 0 0 5 0 0 0 0 0 0 1.1516 -5.3790 -0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2408 -3.4116 -2.2875 O 0 0 0 0 0 1 0 0 0 0 0 0 2.8533 -3.5581 -1.5331 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.8814 -1.6536 1.0192 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9491 -2.4750 2.1165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1522 2.6783 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0453 3.4598 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3759 1.3512 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 0.6557 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4907 -0.1427 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4173 -0.7817 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.2899 0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9958 0.4527 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 -1.6066 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7658 -1.8510 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 -3.2693 1.9564 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 24 40 1 6 30 41 1 6 31 42 1 0 M CHG 4 18 -1 23 -1 28 -1 29 -1 M END