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0 0 0 0 0 0 0 5.0013 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 28.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 26.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 25.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 24.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 23.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 21.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 20.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 19.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 18.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 C 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 9.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 6.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0039 5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -10.7250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.0026 -4.1250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.1460 -10.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -2.0625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 13.5749 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.0750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 -9.0750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5737 -5.7750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2881 -7.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -0.4125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4315 -0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7171 -10.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -4.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -2.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -10.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -9.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -5.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1460 0.4125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7158 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -3.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -10.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.8250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 -5.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -9.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -4.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -9.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 -5.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -4.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1624 3.6020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9874 2.1730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0355 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6855 1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 -1.6500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4315 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5749 2.8875 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 1.6500 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 -11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 -2.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 -9.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 -6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1868 -0.2195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4282 -1.1877 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9046 -0.2692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9618 -1.4570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8605 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 29 18 1 0 0 0 0 30 18 1 0 0 0 0 31 19 1 4 0 0 0 32 19 1 0 0 0 0 33 20 1 4 0 0 0 34 20 1 0 0 0 0 35 21 1 4 0 0 0 36 21 1 0 0 0 0 37 22 1 4 0 0 0 38 22 1 0 0 0 0 39 23 1 4 0 0 0 40 23 1 0 0 0 0 41 24 1 4 0 0 0 42 24 1 0 0 0 0 43 25 1 4 0 0 0 44 25 1 0 0 0 0 45 26 1 4 0 0 0 46 26 1 0 0 0 0 47 27 1 4 0 0 0 48 27 1 0 0 0 0 49 28 1 0 0 0 0 50 28 1 0 0 0 0 52 51 1 0 0 0 0 53 54 1 4 0 0 0 56 1 1 0 0 0 0 56 2 1 0 0 0 0 56 29 2 0 0 0 0 57 3 1 0 0 0 0 57 30 1 0 0 0 0 57 31 2 0 0 0 0 58 4 1 0 0 0 0 58 32 1 0 0 0 0 58 33 2 0 0 0 0 59 5 1 0 0 0 0 59 34 1 0 0 0 0 59 35 2 0 0 0 0 60 6 1 0 0 0 0 60 36 1 0 0 0 0 60 37 2 0 0 0 0 61 7 1 0 0 0 0 61 38 1 0 0 0 0 61 39 2 0 0 0 0 62 8 1 0 0 0 0 62 40 1 0 0 0 0 62 41 2 0 0 0 0 63 9 1 0 0 0 0 63 42 1 0 0 0 0 63 43 2 0 0 0 0 64 10 1 0 0 0 0 64 44 1 0 0 0 0 64 45 2 0 0 0 0 65 11 1 0 0 0 0 65 46 1 0 0 0 0 65 47 2 0 0 0 0 66 12 1 0 0 0 0 66 48 1 0 0 0 0 66 53 2 0 0 0 0 67 13 1 1 0 0 0 68 14 1 1 0 0 0 69 15 1 6 0 0 0 70 16 1 1 0 0 0 71 17 1 4 0 0 0 72 49 1 0 0 0 0 73 50 1 0 0 0 0 74 51 1 0 0 0 0 75 55 1 1 0 0 0 76 52 1 0 0 0 0 78 75 1 0 0 0 0 79 77 1 0 0 0 0 79 78 1 0 0 0 0 80 67 1 0 0 0 0 81 68 1 0 0 0 0 82 70 1 0 0 0 0 83 73 1 0 0 0 0 84 69 1 0 0 0 0 85 72 1 0 0 0 0 86 74 1 0 0 0 0 87 77 1 0 0 0 0 72 88 1 1 0 0 0 89 68 1 0 0 0 0 89 82 2 0 0 0 0 90 67 1 0 0 0 0 90 83 2 0 0 0 0 91 69 1 0 0 0 0 91 80 2 0 0 0 0 92 71 2 0 0 0 0 77 92 1 6 0 0 0 73 93 1 1 0 0 0 93 76 2 0 0 0 0 74 94 1 1 0 0 0 94 81 2 0 0 0 0 95 55 1 0 0 0 0 96 71 1 0 0 0 0 76 97 1 4 0 0 0 78 98 1 6 0 0 0 80 99 1 4 0 0 0 81100 1 4 0 0 0 82101 1 4 0 0 0 83102 1 4 0 0 0 103 84 2 0 0 0 0 104 84 1 0 0 0 0 105 85 2 0 0 0 0 106 85 1 0 0 0 0 107 86 2 0 0 0 0 108 86 1 0 0 0 0 113 54 1 0 0 0 0 114 70 1 0 0 0 0 79114 1 1 0 0 0 115 75 1 0 0 0 0 115 87 1 0 0 0 0 87116 1 1 0 0 0 118109 1 0 0 0 0 118110 2 0 0 0 0 118113 1 0 0 0 0 118117 1 0 0 0 0 119111 1 0 0 0 0 119112 2 0 0 0 0 119116 1 0 0 0 0 119117 1 0 0 0 0 67120 1 6 0 0 0 68121 1 6 0 0 0 69122 1 1 0 0 0 70123 1 6 0 0 0 72124 1 1 0 0 0 73125 1 1 0 0 0 74126 1 1 0 0 0 75127 1 6 0 0 0 77128 1 1 0 0 0 78129 1 1 0 0 0 79130 1 6 0 0 0 87131 1 6 0 0 0 M END > M2MDB001100 > M2MDB > [H][C@@](N)(CCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@]([H])(C)N=C(O)[C@@]([H])(C)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OP(O)(=O)OP(O)(=O)OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)[C@]1([H])N=C(C)O)C(O)=O)C(O)=N[C@]([H])(C)C(O)=N[C@]([H])(C)C(O)=O)C(O)=O > InChI=1S/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(98)75(55-95)115-87)114-70(16)82(101)89-68(14)81(100)94-74(86(107)108)51-52-76(97)93-73(50-28-49-72(88)85(105)106)83(102)90-67(13)80(99)91-69(15)84(103)104/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,98H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,101)(H,90,102)(H,91,99)(H,92,96)(H,93,97)(H,94,100)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/t67-,68+,69-,70-,72-,73+,74-,75-,77-,78-,79-,87+/m1/s1 > PNWZQTONLRRPST-OPZGOLSISA-N > C87H143N7O23P2 > 1717.0469 > 1715.971056941 > 27 > 191.18509220421294 > 0 > 14 > 0 > 0 > (2R,6S)-2-amino-6-{[(4R)-4-carboxy-1-hydroxy-4-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6S)-3-hydroxy-6-{[hydroxy({hydroxy[(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}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 3.71 > 16.700202672666666 > -5.97 > 0 > 1 > -4 > 2.8821575056523585 > 1.7155944188550754 > 494.6700000000001 > 469.27639999999997 > 60 > 0 > 1.86e-03 g/l > (2R,6S)-2-amino-6-{[(4R)-4-carboxy-1-hydroxy-4-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6S)-3-hydroxy-6-({hydroxy[hydroxy(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]oxyphosphoryl}oxy)-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-6-{[(1R)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}hexanoic acid > 0 > ECMDB20257 > N-Acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimelyl-D-alanyl-D-alanine-diphosphoundecaprenol $$$$