Mrv0541 08141218162D 113114 0 0 0 0 999 V2000 -13.5749 -28.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2894 -27.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 -12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 -7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -4.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8605 -26.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4315 -23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 -21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 -18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4289 2.4750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1434 6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4289 3.3000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 5.7750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8579 4.9500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5724 4.5375 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 -0.7145 2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 7.4250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.4289 0.8250 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1434 7.0125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.5395 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.1105 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 0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 4.5375 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 0.7145 -0.4125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.8250 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -10.7171 -25.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 -22.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 -20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 -17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -10.3125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -7.8375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 4.0752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7111 6.5502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 2.6183 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 6.8195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2414 3.1567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 6.6000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1842 4.3445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 5.3625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 1.6500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 25 15 1 0 0 0 0 26 15 1 0 0 0 0 27 16 1 0 0 0 0 28 16 1 0 0 0 0 29 17 1 0 0 0 0 30 17 1 0 0 0 0 31 18 1 0 0 0 0 32 18 1 0 0 0 0 33 19 1 0 0 0 0 34 19 1 0 0 0 0 35 20 1 0 0 0 0 36 20 1 0 0 0 0 37 21 1 0 0 0 0 38 21 1 0 0 0 0 39 22 1 0 0 0 0 40 22 1 0 0 0 0 41 23 1 0 0 0 0 42 23 1 0 0 0 0 43 24 1 0 0 0 0 44 24 1 0 0 0 0 46 45 1 0 0 0 0 48 1 1 0 0 0 0 48 2 1 0 0 0 0 48 25 2 0 0 0 0 49 3 1 0 0 0 0 49 26 1 0 0 0 0 49 27 2 0 0 0 0 50 4 1 0 0 0 0 50 28 1 0 0 0 0 50 29 2 0 0 0 0 51 5 1 0 0 0 0 51 30 1 0 0 0 0 51 31 2 0 0 0 0 52 6 1 0 0 0 0 52 32 1 0 0 0 0 52 33 2 0 0 0 0 53 7 1 0 0 0 0 53 34 1 0 0 0 0 53 35 2 0 0 0 0 54 8 1 0 0 0 0 54 36 1 0 0 0 0 54 37 2 0 0 0 0 55 9 1 0 0 0 0 55 38 1 0 0 0 0 55 39 2 0 0 0 0 56 10 1 0 0 0 0 56 40 1 0 0 0 0 56 41 2 0 0 0 0 57 11 1 0 0 0 0 57 42 1 0 0 0 0 57 43 2 0 0 0 0 58 12 1 0 0 0 0 58 44 1 0 0 0 0 58 45 2 0 0 0 0 59 13 1 4 0 0 0 60 14 1 4 0 0 0 61 47 1 1 0 0 0 64 62 1 0 0 0 0 65 63 1 0 0 0 0 66 64 1 0 0 0 0 67 61 1 0 0 0 0 67 65 1 0 0 0 0 68 66 1 0 0 0 0 68 69 1 6 0 0 0 70 62 1 0 0 0 0 71 63 1 0 0 0 0 72 59 2 0 0 0 0 62 72 1 6 0 0 0 73 60 2 0 0 0 0 63 73 1 6 0 0 0 74 47 1 0 0 0 0 75 59 1 0 0 0 0 76 60 1 0 0 0 0 64 77 1 6 0 0 0 65 78 1 1 0 0 0 66 79 1 1 0 0 0 80 69 2 0 0 0 0 81 69 1 0 0 0 0 86 46 1 0 0 0 0 87 61 1 0 0 0 0 87 71 1 0 0 0 0 67 88 1 6 0 0 0 70 88 1 6 0 0 0 89 68 1 0 0 0 0 89 70 1 0 0 0 0 71 90 1 6 0 0 0 92 82 1 0 0 0 0 92 83 2 0 0 0 0 92 86 1 0 0 0 0 92 91 1 0 0 0 0 93 84 1 0 0 0 0 93 85 2 0 0 0 0 93 90 1 0 0 0 0 93 91 1 0 0 0 0 94 27 1 0 0 0 0 95 29 1 0 0 0 0 96 31 1 0 0 0 0 97 33 1 0 0 0 0 98 35 1 0 0 0 0 99 37 1 0 0 0 0 100 39 1 0 0 0 0 101 41 1 0 0 0 0 102 43 1 0 0 0 0 103 45 1 0 0 0 0 61104 1 6 0 0 0 62105 1 1 0 0 0 63106 1 1 0 0 0 64107 1 1 0 0 0 65108 1 6 0 0 0 66109 1 6 0 0 0 67110 1 1 0 0 0 68111 1 1 0 0 0 70112 1 1 0 0 0 71113 1 1 0 0 0 M CHG 3 75 -1 76 -1 81 -1 M END > M2MDB001702 > M2MDB > OC[C@@]1([H])O[C@]([H])(OP(O)(=O)OP(O)(=O)OC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CC\C([H])=C(/C)CCC=C(C)C)[C@]([H])(N=C(C)[O-])[C@](O)([H])[C@]1([H])O[C@]1([H])O[C@]([H])(C(=O)[O-])[C@](O)([H])[C@@](O)([H])[C@]1([H])N=C(C)[O-] > InChI=1S/C71H116N2O18P2/c1-48(2)25-15-26-49(3)27-16-28-50(4)29-17-30-51(5)31-18-32-52(6)33-19-34-53(7)35-20-36-54(8)37-21-38-55(9)39-22-40-56(10)41-23-42-57(11)43-24-44-58(12)45-46-86-92(82,83)91-93(84,85)90-71-63(73-60(14)76)65(78)67(61(47-74)87-71)88-70-62(72-59(13)75)64(77)66(79)68(89-70)69(80)81/h25,27,29,31,33,35,37,39,41,43,45,61-68,70-71,74,77-79H,15-24,26,28,30,32,34,36,38,40,42,44,46-47H2,1-14H3,(H,72,75)(H,73,76)(H,80,81)(H,82,83)(H,84,85)/p-3/b49-27+,50-29+,51-31+,52-33+,53-35+,54-37+,55-39+,56-41+,57-43+,58-45+/t61-,62+,63-,64-,65-,66+,67-,68+,70-,71-/m1/s1 > IGGGNUSEBUZFTR-CDDUTUKUSA-K > C71H113N2O18P2 > 1344.607 > 1343.746362846 > 17 > 151.22847970680974 > 0 > 6 > -3 > 0 > (2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({[hydroxy({[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxy})phosphoryl]oxy})phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate > 7.46 > 14.471022592999997 > -6.14 > 0 > 2 > -2 > 2.9157647511963694 > 1.7178664916673525 > -3.635154717713214 > 321.87000000000006 > 406.76009999999985 > 43 > 0 > 1.00e-03 g/l > (2S,3S,4R,5S,6R)-3,4-dihydroxy-6-{[(2R,3S,4R,5R,6R)-4-hydroxy-6-{[hydroxy({hydroxy[(2E,6E,10E,14E,18E,22E,26E,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaen-1-yl]oxyphosphoryl}oxy)phosphoryl]oxy}-2-(hydroxymethyl)-5-[(1-oxidoethylidene)amino]oxan-3-yl]oxy}-5-[(1-oxidoethylidene)amino]oxane-2-carboxylate > 0 > ECMDB21298 > Undecaprenyl-diphospho-N-acetylglucosamine-N-acetylmannosaminuronate $$$$