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0 0 0 0 0 -1.4289 -11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -6.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5395 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 1.7605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 3.1895 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 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.8250 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 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 3.7125 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.4750 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0039 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8618 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5749 13.6125 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 -9.2881 11.1375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 7.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 8.6625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 4.9500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 6.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -9.4875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -3.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 -2.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -7.0125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -5.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -0.7752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.6817 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 -1.0445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 0.1433 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 19 18 1 0 0 0 0 30 20 1 0 0 0 0 31 20 1 0 0 0 0 32 21 1 0 0 0 0 33 21 1 0 0 0 0 34 22 1 0 0 0 0 35 22 1 0 0 0 0 36 23 1 0 0 0 0 37 23 1 0 0 0 0 38 24 1 0 0 0 0 39 24 1 0 0 0 0 40 25 1 0 0 0 0 41 25 1 0 0 0 0 42 26 1 0 0 0 0 43 26 1 0 0 0 0 44 27 1 0 0 0 0 45 27 1 0 0 0 0 46 28 1 0 0 0 0 47 28 1 0 0 0 0 48 29 1 0 0 0 0 49 29 1 0 0 0 0 50 18 1 0 0 0 0 52 51 1 0 0 0 0 54 19 1 0 0 0 0 55 53 1 0 0 0 0 57 1 1 0 0 0 0 57 2 1 0 0 0 0 57 30 2 0 0 0 0 58 3 1 0 0 0 0 58 31 1 0 0 0 0 58 32 2 0 0 0 0 59 4 1 0 0 0 0 59 33 1 0 0 0 0 59 34 2 0 0 0 0 60 5 1 0 0 0 0 60 35 1 0 0 0 0 60 36 2 0 0 0 0 61 6 1 0 0 0 0 61 37 1 0 0 0 0 61 38 2 0 0 0 0 62 7 1 0 0 0 0 62 39 1 0 0 0 0 62 40 2 0 0 0 0 63 8 1 0 0 0 0 63 41 1 0 0 0 0 63 42 2 0 0 0 0 64 9 1 0 0 0 0 64 43 1 0 0 0 0 64 44 2 0 0 0 0 65 10 1 0 0 0 0 65 45 1 0 0 0 0 65 46 2 0 0 0 0 66 11 1 0 0 0 0 66 47 1 0 0 0 0 66 48 2 0 0 0 0 67 12 1 0 0 0 0 67 49 1 0 0 0 0 67 53 2 0 0 0 0 68 13 1 1 0 0 0 69 14 1 1 0 0 0 70 15 1 1 0 0 0 71 16 1 1 0 0 0 72 17 1 4 0 0 0 73 50 1 0 0 0 0 74 51 1 0 0 0 0 75 56 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 68 1 0 0 0 0 81 69 1 0 0 0 0 82 71 1 0 0 0 0 83 73 1 0 0 0 0 84 70 1 0 0 0 0 85 74 1 0 0 0 0 86 77 1 0 0 0 0 87 54 1 0 0 0 0 88 69 1 0 0 0 0 88 82 2 0 0 0 0 89 68 1 0 0 0 0 89 83 2 0 0 0 0 90 70 1 0 0 0 0 90 80 2 0 0 0 0 91 72 2 0 0 0 0 77 91 1 6 0 0 0 73 92 1 1 0 0 0 92 76 2 0 0 0 0 74 93 1 6 0 0 0 93 81 2 0 0 0 0 94 56 1 0 0 0 0 95 72 1 0 0 0 0 76 96 1 4 0 0 0 78 97 1 6 0 0 0 80 98 1 4 0 0 0 81 99 1 4 0 0 0 82100 1 4 0 0 0 83101 1 4 0 0 0 102 84 2 0 0 0 0 103 84 1 0 0 0 0 104 85 2 0 0 0 0 105 85 1 0 0 0 0 110 55 1 0 0 0 0 111 71 1 0 0 0 0 79111 1 1 0 0 0 112 75 1 0 0 0 0 112 86 1 0 0 0 0 86113 1 6 0 0 0 115106 1 0 0 0 0 115107 2 0 0 0 0 115110 1 0 0 0 0 115114 1 0 0 0 0 116108 1 0 0 0 0 116109 2 0 0 0 0 116113 1 0 0 0 0 116114 1 0 0 0 0 117 32 1 0 0 0 0 118 34 1 0 0 0 0 119 36 1 0 0 0 0 120 38 1 0 0 0 0 121 40 1 0 0 0 0 122 42 1 0 0 0 0 123 44 1 0 0 0 0 124 46 1 0 0 0 0 125 48 1 0 0 0 0 126 53 1 0 0 0 0 68127 1 6 0 0 0 69128 1 6 0 0 0 70129 1 6 0 0 0 71130 1 6 0 0 0 73131 1 1 0 0 0 74132 1 6 0 0 0 75133 1 6 0 0 0 77134 1 1 0 0 0 78135 1 1 0 0 0 79136 1 6 0 0 0 86137 1 1 0 0 0 M END > <DATABASE_ID> M2MDB003420 > <DATABASE_NAME> M2MDB > <SMILES> NCCCC[C@]([H])(N=C(O)CC[C@@]([H])(N=C(O)[C@@](C)([H])N=C(O)[C@](C)([H])O[C@@]1([H])[C@@](O)([H])[C@@]([H])(CO)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@]1([H])N=C(C)O)C(=O)O)C(O)=N[C@](C)([H])C(O)=N[C@@](C)([H])C(=O)O > <INCHI_IDENTIFIER> InChI=1S/C86H143N7O21P2/c1-57(2)30-20-31-58(3)32-21-33-59(4)34-22-35-60(5)36-23-37-61(6)38-24-39-62(7)40-25-41-63(8)42-26-43-64(9)44-27-45-65(10)46-28-47-66(11)48-29-49-67(12)53-55-110-115(106,107)114-116(108,109)113-86-77(91-72(17)95)79(78(97)75(56-94)112-86)111-71(16)82(100)88-69(14)81(99)93-74(85(104)105)51-52-76(96)92-73(50-18-19-54-87)83(101)89-68(13)80(98)90-70(15)84(102)103/h30,32,34,36,38,40,42,44,46,48,53,68-71,73-75,77-79,86,94,97H,18-29,31,33,35,37,39,41,43,45,47,49-52,54-56,87H2,1-17H3,(H,88,100)(H,89,101)(H,90,98)(H,91,95)(H,92,96)(H,93,99)(H,102,103)(H,104,105)(H,106,107)(H,108,109)/b58-32+,59-34+,60-36-,61-38-,62-40-,63-42-,64-44-,65-46-,66-48-,67-53-/t68-,69-,70+,71+,73-,74+,75+,77+,78+,79+,86+/m0/s1 > <INCHI_KEY> SULOOAFLXMQJSF-NDEPDNEDSA-N > <FORMULA> C86H143N7O21P2 > <MOLECULAR_WEIGHT> 1673.0374 > <EXACT_MASS> 1671.981227697 > <JCHEM_ACCEPTOR_COUNT> 25 > <JCHEM_AVERAGE_POLARIZABILITY> 181.39581664119964 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 13 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2R)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-6-{[hydroxy({[hydroxy({[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butanoic acid > <ALOGPS_LOGP> 4.06 > <JCHEM_LOGP> 15.762953363251771 > <ALOGPS_LOGS> -6.11 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 1 > <JCHEM_PHYSIOLOGICAL_CHARGE> -3 > <JCHEM_PKA> 2.791304310155426 > <JCHEM_PKA_STRONGEST_ACIDIC> 1.708041591711872 > <JCHEM_PKA_STRONGEST_BASIC> 10.205490303846878 > <JCHEM_POLAR_SURFACE_AREA> 457.37000000000006 > <JCHEM_REFRACTIVITY> 463.44649999999996 > <JCHEM_ROTATABLE_BOND_COUNT> 59 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 1.30e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> (2R)-4-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-1-carboxyethyl]-C-hydroxycarbonimidoyl}ethyl]-C-hydroxycarbonimidoyl}pentyl]-C-hydroxycarbonimidoyl}-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5R,6R)-3-hydroxy-6-{[hydroxy({hydroxy[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,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}-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butanoic acid > <JCHEM_VEBER_RULE> 0 > <MET_ID> ECMDB23030 > <GENERIC_NAME> Mur2Ac(oyl-L-Ala-gamma-D-Glu-L-Lys-D-Ala-D-Ala)-diphosphoundecaprenol $$$$