Mrv1652304282203122D 39 41 0 0 1 0 999 V2000 0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6500 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.4125 -0.9355 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -2.8875 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -1.5395 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7615 -5.4349 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0164 -6.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8414 -6.2195 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3264 -6.8870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -7.6407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -8.3081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2962 -8.2219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 -8.8893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -7.4682 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 -6.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4824 -6.0471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0964 -5.4349 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 -6.8870 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -5.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -2.3645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0000 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.0625 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.7145 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 5 4 1 1 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 9 8 1 6 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 13 19 1 0 0 0 0 19 20 2 0 0 0 0 12 21 1 0 0 0 0 9 21 1 0 0 0 0 11 22 1 1 0 0 0 10 23 1 6 0 0 0 5 24 1 6 0 0 0 2 25 1 6 0 0 0 26 1 1 6 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 26 31 1 0 0 0 0 30 32 1 1 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 29 37 1 6 0 0 0 28 38 1 1 0 0 0 27 39 1 1 0 0 0 M CHG 1 36 -1 M END > NP0055054 > NP-MRD > O[C@@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P@@](O)(=O)O[P@@](O)(=O)O[C@H]1O[C@H](CS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O > InChI=1S/C15H24N2O19P2S/c18-7-1-2-17(15(24)16-7)13-11(22)8(19)5(33-13)3-32-37(25,26)36-38(27,28)35-14-12(23)10(21)9(20)6(34-14)4-39(29,30)31/h1-2,5-6,8-14,19-23H,3-4H2,(H,25,26)(H,27,28)(H,16,18,24)(H,29,30,31)/p-1/t5-,6-,8+,9-,10+,11-,12+,13-,14-/m1/s1 > FQANCGQCBCUSMI-PGRLXCGISA-M > C15H23N2O19P2S > 629.35 > 629.009645279 > 16 > 62 > 49.66283740830255 > 0 > 8 > -1 > 0 > [(2S,3S,4S,5S,6R)-6-({[({[(2R,3R,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-3,4,5-trihydroxyoxan-2-yl]methanesulfonate > -0.94 > -5.286215361333333 > -1.38 > 1 > 3 > -3 > 1.733025047403769 > -1.2682042108903646 > -3.664543362841415 > 328.51 > 113.72809999999994 > 10 > 0 > 2.72e+01 g/l > [(2S,3S,4S,5S,6R)-6-[({[(2R,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonate > 0 > NP0055054 > UDP-Sulfoquinovose $$$$