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0 0 0 0 0 2.8579 -1.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -8.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -1.2375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -7.4250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4289 -1.6500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 -3.7125 0.0000 C 0 0 2 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 5.0013 -6.1875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8579 -4.1250 0.0000 C 0 0 1 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 2.1434 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -4.9500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0013 -7.8375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -2.8875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1434 -0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -3.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -7.8375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -6.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.4125 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 -2.4750 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 O 0 5 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 3.5724 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2552 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1283 -8.3605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -9.7895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -7.4250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -5.3625 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 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -8.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -10.3125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 -35.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -32.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 -30.1125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -27.6375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -25.1625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -22.6875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -20.2125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -17.7375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 -15.2625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -12.7875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -0.8748 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4336 -5.8248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 -0.6055 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0047 -3.3498 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -7.2817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -6.7433 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -3.0805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5316 -5.5555 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -4.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -8.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 27 17 1 0 0 0 0 28 17 1 0 0 0 0 29 18 1 0 0 0 0 30 18 1 0 0 0 0 31 19 1 0 0 0 0 32 19 1 0 0 0 0 33 20 1 0 0 0 0 34 20 1 0 0 0 0 35 21 1 0 0 0 0 36 21 1 0 0 0 0 37 22 1 0 0 0 0 38 22 1 0 0 0 0 39 23 1 0 0 0 0 40 23 1 0 0 0 0 41 24 1 0 0 0 0 42 24 1 0 0 0 0 43 25 1 0 0 0 0 44 25 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 48 47 1 0 0 0 0 50 1 1 0 0 0 0 50 2 1 0 0 0 0 50 27 2 0 0 0 0 51 3 1 0 0 0 0 51 28 1 0 0 0 0 51 29 2 0 0 0 0 52 4 1 0 0 0 0 52 30 1 0 0 0 0 52 31 2 0 0 0 0 53 5 1 0 0 0 0 53 32 1 0 0 0 0 53 33 2 0 0 0 0 54 6 1 0 0 0 0 54 34 1 0 0 0 0 54 35 2 0 0 0 0 55 7 1 0 0 0 0 55 36 1 0 0 0 0 55 37 2 0 0 0 0 56 8 1 0 0 0 0 56 38 1 0 0 0 0 56 39 2 0 0 0 0 57 9 1 0 0 0 0 57 40 1 0 0 0 0 57 41 2 0 0 0 0 58 10 1 0 0 0 0 58 42 1 0 0 0 0 58 43 2 0 0 0 0 59 11 1 0 0 0 0 59 44 1 0 0 0 0 59 45 2 0 0 0 0 60 12 1 0 0 0 0 60 46 1 0 0 0 0 60 47 2 0 0 0 0 61 13 1 1 0 0 0 62 14 1 4 0 0 0 63 15 1 4 0 0 0 64 16 1 4 0 0 0 65 49 1 1 0 0 0 66 61 1 0 0 0 0 69 66 1 0 0 0 0 70 68 1 0 0 0 0 71 67 1 0 0 0 0 72 69 1 0 0 0 0 73 65 1 0 0 0 0 73 70 1 0 0 0 0 74 71 1 0 0 0 0 75 74 1 0 0 0 0 75 76 1 6 0 0 0 77 67 1 0 0 0 0 78 68 1 0 0 0 0 79 72 1 0 0 0 0 80 62 2 0 0 0 0 66 80 1 1 0 0 0 81 63 2 0 0 0 0 67 81 1 6 0 0 0 82 64 2 0 0 0 0 68 82 1 6 0 0 0 83 49 1 0 0 0 0 84 62 1 0 0 0 0 85 63 1 0 0 0 0 86 64 1 0 0 0 0 69 87 1 1 0 0 0 70 88 1 1 0 0 0 71 89 1 6 0 0 0 72 90 1 6 0 0 0 91 76 2 0 0 0 0 92 76 1 0 0 0 0 97 48 1 0 0 0 0 98 61 1 0 0 0 0 98 79 1 0 0 0 0 99 65 1 0 0 0 0 99 78 1 0 0 0 0 73100 1 6 0 0 0 77100 1 6 0 0 0 74101 1 1 0 0 0 79101 1 6 0 0 0 102 75 1 0 0 0 0 102 77 1 0 0 0 0 78103 1 6 0 0 0 105 93 1 0 0 0 0 105 94 2 0 0 0 0 105 97 1 0 0 0 0 105104 1 0 0 0 0 106 95 1 0 0 0 0 106 96 2 0 0 0 0 106103 1 0 0 0 0 106104 1 0 0 0 0 107 29 1 0 0 0 0 108 31 1 0 0 0 0 109 33 1 0 0 0 0 110 35 1 0 0 0 0 111 37 1 0 0 0 0 112 39 1 0 0 0 0 113 41 1 0 0 0 0 114 43 1 0 0 0 0 115 45 1 0 0 0 0 116 47 1 0 0 0 0 61117 1 6 0 0 0 65118 1 6 0 0 0 66119 1 6 0 0 0 67120 1 1 0 0 0 68121 1 1 0 0 0 69122 1 6 0 0 0 70123 1 6 0 0 0 71124 1 1 0 0 0 72125 1 1 0 0 0 73126 1 1 0 0 0 74127 1 6 0 0 0 75128 1 1 0 0 0 77129 1 1 0 0 0 78130 1 1 0 0 0 79131 1 1 0 0 0 M CHG 3 84 -1 85 -1 86 -1 M END > M2MDB001701 > 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@@]([H])(O[C@@]2([H])O[C@@](C)([H])[C@]([H])(N=C(C)[O-])[C@@](O)([H])[C@]2(O)[H])[C@@](O)([H])[C@]1([H])N=C(C)[O-] > InChI=1S/C79H129N3O22P2/c1-50(2)27-17-28-51(3)29-18-30-52(4)31-19-32-53(5)33-20-34-54(6)35-21-36-55(7)37-22-38-56(8)39-23-40-57(9)41-24-42-58(10)43-25-44-59(11)45-26-46-60(12)47-48-97-105(93,94)104-106(95,96)103-78-68(82-64(16)86)70(88)73(65(49-83)99-78)100-77-67(81-63(15)85)71(89)74(75(102-77)76(91)92)101-79-72(90)69(87)66(61(13)98-79)80-62(14)84/h27,29,31,33,35,37,39,41,43,45,47,61,65-75,77-79,83,87-90H,17-26,28,30,32,34,36,38,40,42,44,46,48-49H2,1-16H3,(H,80,84)(H,81,85)(H,82,86)(H,91,92)(H,93,94)(H,95,96)/p-3/b51-29+,52-31+,53-33+,54-35+,55-37+,56-39+,57-41+,58-43+,59-45+,60-47+/t61-,65-,66+,67+,68-,69+,70-,71-,72-,73-,74+,75+,77-,78-,79-/m1/s1 > PSONHUYFSWYIME-YNEDQMNNSA-K > C79H126N3O22P2 > 1531.8002 > 1530.830820755 > 22 > 170.07653465559736 > 0 > 8 > -3 > 0 > N-[(2R,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-6-carboxy-5-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-2-{[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}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate > 7.00 > 14.278665847333329 > -5.76 > 1 > 3 > -2 > 2.9310010146859673 > 1.718905801875307 > -3.941733037161101 > 393.1500000000001 > 448.9659 > 46 > 0 > 2.78e-03 g/l > N-[(2R,3R,4R,5S,6R)-5-{[(2R,3S,4R,5S,6S)-6-carboxy-5-{[(2R,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-3-[(1-oxidoethylidene)amino]oxan-2-yl]oxy}-4-hydroxy-2-{[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}-6-(hydroxymethyl)oxan-3-yl]ethanecarboximidate > 0 > ECMDB21297 > Undecaprenyl-diphospho N-acetylglucosamine-N-acetylmannosaminuronate-N-acetamido-4,6-dideoxy-D-galactose $$$$