Showing metabocard for Galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate (MMDBc0030175)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Detected and Quantified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2021-11-17 23:56:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-08-31 17:40:25 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite ID | MMDBc0030175 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Metabolite Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Galactosyl-glucosyl3-heptosyl3-KDO2-lipid A-bisphosphate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Galactosyl-glucosyl3-heptosyl3-kdo2-lipid A-bisphosphate is a component of LPS. Bacterial lipopolysaccharides (LPS) typically consist of a hydrophobic domain inserted into the outer membrane known as lipid A (or endotoxin), a phosphorylated "core" oligosaccharide and a distal polysaccharide (or O antigen). The core oligosaccharides are conceptually divided into two regions: inner core and outer core. The inner core is highly conserved, comprises three deoxy-D-manno-octulosonic acid (KDO) and L-glycero-D-manno-heptose (Hep) and is often phosphorylated. The inner core oligosaccharide plays a critical role in essential barrier function of the outer membrane. The outer core comprises a tri-hexose backbone modified with varying side-branch substitutions of hexose and acetamidohexose residues. The outer core provides an attachment site for O-antigen. The completed lipid A-KDO2 serves as the acceptor on which the core oligosaccharide chains are assembled by sequential glycosyl transfer from nucleotide sugar precursors. This process involves a co-ordinated complex of membrane-associated glycosyltransferases acting at the cytoplasmic face of the plasma membrane. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for #<Metabolite:0x000055c79c4f1258>
Mrv0541 05311206422D
304314 0 0 0 0 999 V2000
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M CHG 2 242 1 243 1
M END
3D SDF for #<Metabolite:0x000055c79c4f1258>
Mrv0541 05311206422D
304314 0 0 0 0 999 V2000
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13.5850 35.3072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5114 28.4607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.7337 35.1130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6989 31.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.2485 40.2458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6421 36.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4728 36.9534 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7542 34.4330 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.8789 39.3256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1398 37.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 34.7244 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8824 34.9187 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 31.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4527 33.2658 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.8882 30.2217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 29.0776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8657 29.0551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8497 33.4972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7699 32.1276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9946 33.2725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4334 37.0662 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5132 38.4357 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6581 38.2111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3419 32.4238 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4933 36.2735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4817 29.4515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1050 33.8298 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 31.6312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 26.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5776 26.2809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2.2937 29.6496 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.3098 32.8124 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
6.9733 37.7509 0.0000 P 0 3 0 0 0 0 0 0 0 0 0 0
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2.2751 30.2493 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9402 31.8922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 33.8038 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 35.5475 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 31.6979 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8666 30.9692 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5876 38.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9797 35.1224 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.6320 28.6922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1955 29.1451 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7871 30.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8657 38.9720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.3270 34.7217 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.9893 39.8828 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8968 35.0496 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5289 36.1303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6187 34.9808 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6428 32.2807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3268 36.5393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5637 39.7857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.3464 34.2643 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.3063 37.2193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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111179 1 1 0 0 0
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134237 1 1 0 0 0
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142239 1 1 0 0 0
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241200 2 0 0 0 0
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241237 1 0 0 0 0
242203 1 0 0 0 0
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243239 1 0 0 0 0
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244210 2 0 0 0 0
244211 1 0 0 0 0
244240 1 0 0 0 0
86245 1 6 0 0 0
246 87 1 0 0 0 0
88247 1 1 0 0 0
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90249 1 6 0 0 0
91250 1 1 0 0 0
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93252 1 1 0 0 0
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100259 1 1 0 0 0
101260 1 6 0 0 0
102261 1 1 0 0 0
109262 1 6 0 0 0
110263 1 6 0 0 0
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112265 1 6 0 0 0
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114267 1 1 0 0 0
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119272 1 1 0 0 0
120273 1 6 0 0 0
121274 1 6 0 0 0
122275 1 1 0 0 0
123276 1 1 0 0 0
124277 1 1 0 0 0
125278 1 1 0 0 0
126279 1 6 0 0 0
127280 1 1 0 0 0
281128 1 0 0 0 0
129282 1 6 0 0 0
283130 1 0 0 0 0
284131 1 0 0 0 0
132285 1 1 0 0 0
133286 1 1 0 0 0
134287 1 6 0 0 0
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299146 1 0 0 0 0
300147 1 0 0 0 0
301148 1 0 0 0 0
302149 1 0 0 0 0
303150 1 0 0 0 0
304151 1 0 0 0 0
M CHG 2 242 1 243 1
M END
> <DATABASE_ID>
MMDBc0030175
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])O[C@]([H])(COC7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)C([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC
> <INCHI_IDENTIFIER>
InChI=1S/C155H282N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,153,158-172,179-195,198-199,203-208H,7-85H2,1-6H3,(H5-2,156,157,173,174,196,197,200,201,202,209,210,211)/p+2/t86-,87?,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128?,129-,130?,131?,132-,133-,134-,135-,136-,137?,138-,139-,140?,141-,142-,143-,144-,145?,146?,147?,148?,149?,150?,151?,154-,155-/m1/s1
> <INCHI_KEY>
HFZVIOSWOATVRY-WOKIAKNTSA-P
> <FORMULA>
C155H284N2O83P4
> <MOLECULAR_WEIGHT>
3627.7721
> <EXACT_MASS>
3625.701416772
> <JCHEM_ACCEPTOR_COUNT>
79
> <JCHEM_AVERAGE_POLARIZABILITY>
378.50373544537854
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
47
> <JCHEM_FORMAL_CHARGE>
2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_LOGP>
6.409694217333335
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
1.196358437823378
> <JCHEM_PKA_STRONGEST_ACIDIC>
0.548238840898053
> <JCHEM_PKA_STRONGEST_BASIC>
-4.6696114259338275
> <JCHEM_POLAR_SURFACE_AREA>
1362.690000000001
> <JCHEM_REFRACTIVITY>
834.4941000000031
> <JCHEM_ROTATABLE_BOND_COUNT>
126
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
{[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium
> <JCHEM_VEBER_RULE>
0
$$$$
PDB for #<Metabolite:0x000055c79c4f1258>HEADER PROTEIN 31-MAY-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 31-MAY-12 0 HETATM 1 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 18 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 19 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 25 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 26 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 27 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 28 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 29 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 30 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 31 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 32 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 33 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 34 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 35 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 41 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 42 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 43 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 44 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 45 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 46 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 47 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 53 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 54 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 55 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 56 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 57 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 58 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 59 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 65 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 66 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 67 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 68 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 80 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 81 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 82 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 83 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 84 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 85 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 86 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 87 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 88 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 89 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 95 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 96 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 108 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 109 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 110 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 111 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 112 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 113 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 114 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 115 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 116 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 117 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 118 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 119 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 120 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 121 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 122 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 123 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 129 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 130 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 131 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 132 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 144 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 145 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 146 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 147 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 148 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 149 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 150 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 151 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 152 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 153 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 0.000 0.000 0.000 0.00 0.00 C+0 HETATM 156 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 157 N UNK 0 0.000 0.000 0.000 0.00 0.00 N+0 HETATM 158 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 159 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 160 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 161 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 162 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 163 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 164 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 165 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 166 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 167 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 168 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 169 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 170 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 171 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 172 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 176 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0.00 O+0 HETATM 196 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 197 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 198 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 199 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 200 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 201 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 202 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 203 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 204 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 205 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 206 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 207 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 208 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 209 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 210 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 211 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 212 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 213 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 214 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 215 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 216 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 217 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 218 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 219 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 220 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 221 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 222 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 223 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 224 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 225 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 226 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 227 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 228 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 229 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 230 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 231 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 232 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 233 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 234 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 235 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 236 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 237 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 238 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 239 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 240 O UNK 0 0.000 0.000 0.000 0.00 0.00 O+0 HETATM 241 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 242 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 243 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+1 HETATM 244 P UNK 0 0.000 0.000 0.000 0.00 0.00 P+0 HETATM 245 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 246 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 247 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 248 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 249 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 250 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 251 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 252 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 253 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 254 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 255 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 256 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 257 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 258 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 259 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 260 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 261 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 262 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 263 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 264 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 265 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 266 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 267 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 268 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 269 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 270 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 271 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 272 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 273 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 274 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 275 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 276 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 277 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 278 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 279 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 280 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 281 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 282 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 283 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 284 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 285 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 286 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 287 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 288 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 289 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 290 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 291 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 292 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 293 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 294 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 295 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 296 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 297 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 298 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 299 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 300 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 301 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 302 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 303 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 HETATM 304 H UNK 0 0.000 0.000 0.000 0.00 0.00 H+0 CONECT 1 7 CONECT 2 8 CONECT 3 9 CONECT 4 10 CONECT 5 11 CONECT 6 12 CONECT 7 1 13 CONECT 8 2 14 CONECT 9 3 15 CONECT 10 4 16 CONECT 11 5 17 CONECT 12 6 18 CONECT 13 7 19 CONECT 14 8 20 CONECT 15 9 21 CONECT 16 10 22 CONECT 17 11 23 CONECT 18 12 24 CONECT 19 13 25 CONECT 20 14 26 CONECT 21 15 27 CONECT 22 16 28 CONECT 23 17 29 CONECT 24 18 30 CONECT 25 19 31 CONECT 26 20 32 CONECT 27 21 33 CONECT 28 22 34 CONECT 29 23 35 CONECT 30 24 36 CONECT 31 25 37 CONECT 32 26 39 CONECT 33 27 40 CONECT 34 28 41 CONECT 35 29 42 CONECT 36 30 43 CONECT 37 31 38 CONECT 38 37 44 CONECT 39 32 45 CONECT 40 33 46 CONECT 41 34 47 CONECT 42 35 48 CONECT 43 36 49 CONECT 44 38 50 CONECT 45 39 51 CONECT 46 40 52 CONECT 47 41 53 CONECT 48 42 54 CONECT 49 43 55 CONECT 50 44 56 CONECT 51 45 57 CONECT 52 46 58 CONECT 53 47 59 CONECT 54 48 60 CONECT 55 49 61 CONECT 56 50 62 CONECT 57 51 63 CONECT 58 52 64 CONECT 59 53 65 CONECT 60 54 66 CONECT 61 55 67 CONECT 62 56 68 CONECT 63 57 86 CONECT 64 58 87 CONECT 65 59 88 CONECT 66 60 89 CONECT 67 61 105 CONECT 68 62 106 CONECT 69 86 103 CONECT 70 87 107 CONECT 71 88 104 CONECT 72 89 108 CONECT 73 90 155 CONECT 74 96 154 CONECT 75 91 158 CONECT 76 92 159 CONECT 77 93 160 CONECT 78 94 161 CONECT 79 97 162 CONECT 80 98 163 CONECT 81 99 164 CONECT 82 95 212 CONECT 83 100 213 CONECT 84 101 214 CONECT 85 102 215 CONECT 86 63 69 165 245 CONECT 87 64 70 166 246 CONECT 88 65 71 216 247 CONECT 89 66 72 217 248 CONECT 90 73 111 167 249 CONECT 91 75 128 168 250 CONECT 92 76 129 169 251 CONECT 93 77 130 170 252 CONECT 94 78 132 171 253 CONECT 95 82 131 172 254 CONECT 96 74 133 234 255 CONECT 97 79 112 218 256 CONECT 98 80 113 219 257 CONECT 99 81 114 220 258 CONECT 100 83 115 221 259 CONECT 101 84 116 222 260 CONECT 102 85 134 223 261 CONECT 103 69 156 173 CONECT 104 71 157 174 CONECT 105 67 175 216 CONECT 106 68 176 217 CONECT 107 70 177 224 CONECT 108 72 178 225 CONECT 109 135 144 156 262 CONECT 110 136 143 157 263 CONECT 111 90 129 179 264 CONECT 112 97 117 180 265 CONECT 113 98 118 181 266 CONECT 114 99 120 182 267 CONECT 115 100 135 183 268 CONECT 116 101 137 184 269 CONECT 117 112 122 185 270 CONECT 118 113 124 186 271 CONECT 119 121 123 187 272 CONECT 120 114 140 188 273 CONECT 121 119 128 189 274 CONECT 122 117 145 190 275 CONECT 123 119 146 191 276 CONECT 124 118 147 192 277 CONECT 125 137 148 193 278 CONECT 126 138 149 194 279 CONECT 127 139 150 195 280 CONECT 128 91 121 226 281 CONECT 129 92 111 235 282 CONECT 130 93 141 227 283 CONECT 131 95 142 228 284 CONECT 132 94 133 236 285 CONECT 133 96 132 229 286 CONECT 134 102 136 237 287 CONECT 135 109 115 224 288 CONECT 136 110 134 225 289 CONECT 137 116 125 230 290 CONECT 138 126 141 232 291 CONECT 139 127 142 231 292 CONECT 140 120 151 233 293 CONECT 141 130 138 238 294 CONECT 142 131 139 239 295 CONECT 143 110 213 223 296 CONECT 144 109 221 240 297 CONECT 145 122 214 218 298 CONECT 146 123 212 226 299 CONECT 147 124 219 233 300 CONECT 148 125 222 231 301 CONECT 149 126 227 229 302 CONECT 150 127 228 232 303 CONECT 151 140 220 230 304 CONECT 152 154 196 197 CONECT 153 155 198 199 CONECT 154 74 152 215 236 CONECT 155 73 153 234 235 CONECT 156 103 109 CONECT 157 104 110 CONECT 158 75 CONECT 159 76 CONECT 160 77 CONECT 161 78 CONECT 162 79 CONECT 163 80 CONECT 164 81 CONECT 165 86 CONECT 166 87 CONECT 167 90 CONECT 168 91 CONECT 169 92 CONECT 170 93 CONECT 171 94 CONECT 172 95 CONECT 173 103 CONECT 174 104 CONECT 175 105 CONECT 176 106 CONECT 177 107 CONECT 178 108 CONECT 179 111 CONECT 180 112 CONECT 181 113 CONECT 182 114 CONECT 183 115 CONECT 184 116 CONECT 185 117 CONECT 186 118 CONECT 187 119 CONECT 188 120 CONECT 189 121 CONECT 190 122 CONECT 191 123 CONECT 192 124 CONECT 193 125 CONECT 194 126 CONECT 195 127 CONECT 196 152 CONECT 197 152 CONECT 198 153 CONECT 199 153 CONECT 200 241 CONECT 201 241 CONECT 202 241 CONECT 203 242 CONECT 204 242 CONECT 205 242 CONECT 206 243 CONECT 207 243 CONECT 208 243 CONECT 209 244 CONECT 210 244 CONECT 211 244 CONECT 212 82 146 CONECT 213 83 143 CONECT 214 84 145 CONECT 215 85 154 CONECT 216 88 105 CONECT 217 89 106 CONECT 218 97 145 CONECT 219 98 147 CONECT 220 99 151 CONECT 221 100 144 CONECT 222 101 148 CONECT 223 102 143 CONECT 224 107 135 CONECT 225 108 136 CONECT 226 128 146 CONECT 227 130 149 CONECT 228 131 150 CONECT 229 133 149 CONECT 230 137 151 CONECT 231 139 148 CONECT 232 138 150 CONECT 233 140 147 CONECT 234 96 155 CONECT 235 129 155 CONECT 236 132 154 CONECT 237 134 241 CONECT 238 141 242 CONECT 239 142 243 CONECT 240 144 244 CONECT 241 200 201 202 237 CONECT 242 203 204 205 238 CONECT 243 206 207 208 239 CONECT 244 209 210 211 240 CONECT 245 86 CONECT 246 87 CONECT 247 88 CONECT 248 89 CONECT 249 90 CONECT 250 91 CONECT 251 92 CONECT 252 93 CONECT 253 94 CONECT 254 95 CONECT 255 96 CONECT 256 97 CONECT 257 98 CONECT 258 99 CONECT 259 100 CONECT 260 101 CONECT 261 102 CONECT 262 109 CONECT 263 110 CONECT 264 111 CONECT 265 112 CONECT 266 113 CONECT 267 114 CONECT 268 115 CONECT 269 116 CONECT 270 117 CONECT 271 118 CONECT 272 119 CONECT 273 120 CONECT 274 121 CONECT 275 122 CONECT 276 123 CONECT 277 124 CONECT 278 125 CONECT 279 126 CONECT 280 127 CONECT 281 128 CONECT 282 129 CONECT 283 130 CONECT 284 131 CONECT 285 132 CONECT 286 133 CONECT 287 134 CONECT 288 135 CONECT 289 136 CONECT 290 137 CONECT 291 138 CONECT 292 139 CONECT 293 140 CONECT 294 141 CONECT 295 142 CONECT 296 143 CONECT 297 144 CONECT 298 145 CONECT 299 146 CONECT 300 147 CONECT 301 148 CONECT 302 149 CONECT 303 150 CONECT 304 151 MASTER 0 0 0 0 0 0 0 0 304 0 628 0 END SMILES for #<Metabolite:0x000055c79c4f1258>[H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])O[C@]([H])(COC7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)C([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC INCHI for #<Metabolite:0x000055c79c4f1258>InChI=1S/C155H282N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,153,158-172,179-195,198-199,203-208H,7-85H2,1-6H3,(H5-2,156,157,173,174,196,197,200,201,202,209,210,211)/p+2/t86-,87?,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128?,129-,130?,131?,132-,133-,134-,135-,136-,137?,138-,139-,140?,141-,142-,143-,144-,145?,146?,147?,148?,149?,150?,151?,154-,155-/m1/s1 3D Structure for #<Metabolite:0x000055c79c4f1258> | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Molecular Formula | C155H284N2O83P4 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 3627.7721 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 3625.701416772 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | {[(3R,4R,5S)-6-{[(2R,3R,4R,6R)-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-4-{[(2R,4R,5R,6R)-6-[(1R)-1,2-dihydroxyethyl]-2-(dihydroxymethyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-6-{[(2R,3S,4R,5R,6R)-5-{[(3R)-1,3-dihydroxytetradecylidene]amino}-3-hydroxy-4-[(3-hydroxytetradecanoyl)oxy]-6-(phosphonooxy)oxan-2-yl]methoxy}-5-{[(3R)-3-(dodecanoyloxy)-1-hydroxytetradecylidene]amino}-3-(phosphonooxy)-4-{[(3R)-3-(tetradecanoyloxy)tetradecanoyl]oxy}oxan-2-yl]methoxy}oxan-3-yl]oxy}-4-{[(3S,4R,5R)-4-{[(3R,5R,6R)-4-{[(4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxy-6-({[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-6-[(1S)-2-{[(3S,4S,5S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy}-1-hydroxyethyl]-3-hydroxy-5-[(trihydroxyphosphaniumyl)oxy]oxan-2-yl]oxy}-2-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-3-yl]oxy}trihydroxyphosphanium | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]C(O)(CCCCCCCCCCC)CC(=O)O[C@@]1([H])[C@]([H])(O)[C@@]([H])(CO[C@]2([H])O[C@]([H])(CO[C@@]3(C[C@@]([H])(O[C@@]4(C[C@@]([H])(O)[C@@]([H])(O)[C@]([H])(O4)[C@]([H])(O)CO)C(O)O)[C@@]([H])(OC4([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC5([H])OC([H])([C@@]([H])(O)COC6([H])OC([H])([C@@]([H])(O)CO)[C@@]([H])(O)[C@]([H])(O)[C@]6([H])O)[C@@]([H])(O[P+](O)(O)O)[C@]([H])(OC6([H])O[C@]([H])(COC7([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]([H])(O)C([H])(OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)C7([H])OC7([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]7([H])O)[C@@]6([H])O)[C@]5([H])O)[C@]4([H])O)[C@]([H])(O3)[C@]([H])(O)CO)C(O)=O)[C@@]([H])(OP(O)(O)=O)[C@]([H])(OC(=O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@]2([H])N=C(O)C[C@@]([H])(CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@]([H])(OP(O)(O)=O)[C@]1([H])N=C(O)C[C@]([H])(O)CCCCCCCCCCC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C155H282N2O83P4/c1-7-13-19-25-31-37-38-44-50-56-62-68-106(176)217-89(66-60-54-48-42-35-29-23-17-11-5)72-108(178)225-136-110(157-104(174)71-88(65-59-53-47-41-34-28-22-16-10-4)216-105(175)67-61-55-49-43-36-30-24-18-12-6)143(213-83-100-115(183)135(224-107(177)70-87(166)64-58-52-46-40-33-27-21-15-9-3)109(144(221-100)240-244(209,210)211)156-103(173)69-86(165)63-57-51-45-39-32-26-20-14-8-2)223-102(134(136)237-241(200,201)202)85-215-154(152(196)197)74-96(234-155(153(198)199)73-90(167)111(179)129(235-155)92(169)76-159)133(132(236-154)94(171)78-161)229-149-126(194)138(141(238-242(203,204)205)130(227-149)93(170)77-160)232-150-127(195)139(142(239-243(206,207)208)131(228-150)95(172)82-212-146-123(191)119(187)121(189)128(226-146)91(168)75-158)231-148-125(193)137(116(184)101(222-148)84-214-145-122(190)117(185)112(180)97(79-162)218-145)230-151-140(120(188)114(182)99(81-164)220-151)233-147-124(192)118(186)113(181)98(80-163)219-147/h86-102,109-151,153,158-172,179-195,198-199,203-208H,7-85H2,1-6H3,(H5-2,156,157,173,174,196,197,200,201,202,209,210,211)/p+2/t86-,87?,88-,89-,90-,91+,92-,93+,94-,95+,96-,97-,98-,99-,100-,101-,102-,109-,110-,111-,112+,113-,114-,115-,116-,117+,118+,119+,120+,121+,122-,123+,124-,125-,126+,127+,128?,129-,130?,131?,132-,133-,134-,135-,136-,137?,138-,139-,140?,141-,142-,143-,144-,145?,146?,147?,148?,149?,150?,151?,154-,155-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HFZVIOSWOATVRY-WOKIAKNTSA-P | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as saccharolipids. Saccharolipids are compounds in which fatty acids are linked directly to a sugar backbone, forming structures that are compatible with membrane bilayers. In the saccharolipids, a sugar substitutes for the glycerol backbone that is present in glycerolipids and glycerophospholipids. The most familiar saccharolipids contain an acylated glucosamine. In contrast to others glycolipids, the fatty acid is not glycosidically linked to the sugar moiety. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Saccharolipids | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteromonocyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Functional Ontology | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Expected Solid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
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| Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Biological Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Biospecimen Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Human Proteins and Enzymes | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Pathways |
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| Metabolic Reactions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Health Effects and Bioactivity | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Microbial Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Exposure Sources | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Host Biospecimen and Location | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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