Showing NP-Card for Telosmoside A15 (NP0025681)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:44:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:47 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025681 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Telosmoside A15 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Telosmoside A15 is found in Telosma procumben. It was first documented in 2001 (Huan, V. D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025681 (Telosmoside A15)
Mrv1652306192119443D
210219 0 0 0 0 999 V2000
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89203 1 0 0 0 0
87198 1 0 0 0 0
87199 1 0 0 0 0
87200 1 0 0 0 0
13113 1 0 0 0 0
13114 1 0 0 0 0
15115 1 0 0 0 0
12111 1 0 0 0 0
12112 1 0 0 0 0
8106 1 6 0 0 0
9107 1 0 0 0 0
9108 1 0 0 0 0
9109 1 0 0 0 0
3102 1 1 0 0 0
2100 1 0 0 0 0
2101 1 0 0 0 0
1 97 1 0 0 0 0
1 98 1 0 0 0 0
1 99 1 0 0 0 0
4103 1 0 0 0 0
4104 1 0 0 0 0
4105 1 0 0 0 0
96208 1 0 0 0 0
96209 1 0 0 0 0
96210 1 0 0 0 0
11110 1 0 0 0 0
93205 1 0 0 0 0
93206 1 0 0 0 0
93207 1 0 0 0 0
33135 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
47151 1 0 0 0 0
47152 1 0 0 0 0
47153 1 0 0 0 0
M END
3D MOL for NP0025681 (Telosmoside A15)
RDKit 3D
210219 0 0 0 0 0 0 0 0999 V2000
1.1179 3.1347 12.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 2.8418 11.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 3.6822 11.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2018 3.3803 13.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 3.4357 10.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.6445 10.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 4.2151 9.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 4.0567 8.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8686 5.0110 8.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 4.3567 7.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1746 5.7050 7.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 3.4464 7.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 3.3561 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 4.1819 4.8800 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 5.5146 4.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 3.6961 3.4055 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3573 3.6372 2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 3.1642 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 1.8174 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9589 1.2461 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -0.1633 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
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1.1106 -2.3673 -6.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1492 0.4463 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 1.8813 1.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4263 2.8314 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 2.3549 3.2195 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9174 2.4450 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 2.8024 5.3623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1688 2.8405 5.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 1.6430 6.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0968 1.8522 6.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1624 0.5574 6.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 4.1758 5.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0054 5.3445 5.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 2.8408 13.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 2.5734 12.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 4.1995 12.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 3.0312 10.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 1.7733 11.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 4.7505 11.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 2.3105 13.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 3.9137 13.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 3.6920 13.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 3.0218 8.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 6.0565 8.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 4.8669 7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 4.8570 9.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 5.8055 8.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 3.8433 7.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 2.4386 7.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 2.3018 5.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 3.7416 5.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 5.9165 5.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 4.4711 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7214 2.9577 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 3.0678 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 3.9192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 1.1192 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 1.9040 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2291 -3.4021 -4.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -4.3425 -4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 -5.5528 -3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -6.6119 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 -6.8414 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
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47151 1 0
47152 1 0
47153 1 0
M END
3D SDF for NP0025681 (Telosmoside A15)
Mrv1652306192119443D
210219 0 0 0 0 999 V2000
1.1179 3.1347 12.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 2.8418 11.5860 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4396 3.6822 11.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2018 3.3803 13.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 3.4357 10.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.6445 10.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 4.2151 9.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 4.0567 8.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8686 5.0110 8.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 4.3567 7.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1746 5.7050 7.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 3.4464 7.2123 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8211 3.3561 5.8060 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7342 4.1819 4.8800 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 5.5146 4.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0025681
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])[C@]([H])(O[C@@]([H])(O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]9([H])[C@]8([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]8(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]98O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C7([H])[H])C([H])([H])[C@]6([H])O[H])C([H])([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C68H114O28/c1-16-30(2)62(76)88-36(8)67(77)21-22-68(78)40-18-17-38-23-39(19-20-65(38,10)41(40)24-47(66(67,68)11)89-37(9)70)90-48-25-42(71)56(31(3)83-48)92-49-26-43(79-12)57(32(4)84-49)93-50-27-44(80-13)58(33(5)85-50)94-51-28-45(81-14)59(34(6)86-51)95-64-55(75)61(82-15)60(35(7)87-64)96-63-54(74)53(73)52(72)46(29-69)91-63/h30-36,38-61,63-64,69,71-75,77-78H,16-29H2,1-15H3/t30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,65+,66-,67-,68+/m1/s1
> <INCHI_KEY>
LUOVJXXXAOACJP-MHIVJILHSA-N
> <FORMULA>
C68H114O28
> <MOLECULAR_WEIGHT>
1379.632
> <EXACT_MASS>
1378.749663031
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
210
> <JCHEM_AVERAGE_POLARIZABILITY>
146.53865228767455
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2R)-2-methylbutanoate
> <ALOGPS_LOGP>
2.64
> <JCHEM_LOGP>
3.89677729233333
> <ALOGPS_LOGS>
-4.02
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.467214094417272
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.950428415659859
> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565261346
> <JCHEM_POLAR_SURFACE_AREA>
362.12000000000006
> <JCHEM_REFRACTIVITY>
330.0271999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
24
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.32e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2R)-2-methylbutanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025681 (Telosmoside A15)
RDKit 3D
210219 0 0 0 0 0 0 0 0999 V2000
1.1179 3.1347 12.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 2.8418 11.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4396 3.6822 11.7389 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2018 3.3803 13.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3363 3.4357 10.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 2.6445 10.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 4.2151 9.4918 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6791 4.0567 8.2493 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8686 5.0110 8.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 4.3567 7.1015 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1746 5.7050 7.2852 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 3.4464 7.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 3.3561 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7342 4.1819 4.8800 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1922 5.5146 4.8451 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 3.6961 3.4055 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3573 3.6372 2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3668 3.1642 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0821 1.8174 1.2147 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9589 1.2461 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -0.1633 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4581 -0.5699 -1.6492 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4607 -1.9843 -1.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8399 -2.2694 -3.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3328 -3.5932 -3.7796 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3647 -4.1209 -4.6955 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6994 -4.5865 -2.6632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5889 -4.8083 -1.7686 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6670 -5.8188 -2.1686 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0562 -6.4157 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7269 -5.3713 -0.1031 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7385 -6.1173 0.5981 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0168 -5.5914 1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -4.2692 -1.0263 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5137 -3.7281 -0.4804 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4501 -2.3160 -0.2701 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7906 -1.9018 0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -0.3876 0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6442 -0.1386 1.6830 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3242 1.1113 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 0.2702 0.5774 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0245 0.5894 -0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2522 1.9498 -1.1211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5327 2.2467 -2.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 1.4826 -3.6178 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3953 0.2772 -3.8686 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2734 0.4854 -4.7191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6204 1.1061 -3.3722 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3554 1.0992 -4.6043 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -0.0369 -5.4463 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1947 0.4707 -6.7844 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5952 -0.4430 -7.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0401 -0.1574 -8.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3362 -1.9242 -7.4621 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9175 -2.1358 -7.2895 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -2.2685 -8.5216 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3223 -3.5905 -9.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -4.6049 -8.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4817 -5.7262 -7.8827 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 -5.3233 -6.7584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -4.1147 -7.2798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3082 -5.1821 -6.9490 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1879 -2.9250 -7.8362 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1106 -2.3673 -6.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7448 -1.8008 -8.2971 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1967 -1.2231 -9.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 -2.3133 -6.1310 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3363 -2.8650 -6.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 -4.2404 -6.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2017 -1.1110 -5.1824 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1946 -1.5907 -3.8228 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2503 2.1758 -2.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7474 1.9537 -2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6428 2.2489 -1.1659 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 -0.6866 1.1988 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6005 -0.8248 2.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 -2.0104 0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -4.8661 -2.4225 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2361 -3.8890 -3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -5.2613 -3.0483 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -3.9446 -1.8021 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2066 -4.3459 -2.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7862 -2.5052 -1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 -0.1830 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1492 0.4463 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5578 1.8813 1.7149 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4263 2.8314 0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 2.3549 3.2195 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9174 2.4450 3.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8287 2.8024 5.3623 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1688 2.8405 5.9000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7164 1.6430 6.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0968 1.8522 6.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1624 0.5574 6.1651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1246 4.1758 5.6037 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0054 5.3445 5.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 2.8408 13.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2018 2.5734 12.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 4.1995 12.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7177 3.0312 10.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4134 1.7733 11.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1868 4.7505 11.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 2.3105 13.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1588 3.9137 13.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 3.6920 13.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0259 3.0218 8.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5436 6.0565 8.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 4.8669 7.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4270 4.8570 9.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0035 5.8055 8.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6873 3.8433 7.9156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6979 2.4386 7.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 2.3018 5.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 3.7416 5.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 5.9165 5.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3066 4.4711 2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8820 4.6241 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7214 2.9577 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3297 3.0678 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 3.9192 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5428 1.1192 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4246 1.9040 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9026 1.1957 -0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9389 -0.8227 0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -2.4518 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 -2.2341 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0965 -1.4709 -3.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2291 -3.4021 -4.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 -4.3425 -4.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 -5.5528 -3.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1902 -6.6119 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8367 -6.8414 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6051 -7.2470 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0523 -4.9001 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1391 -5.6995 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3184 -4.5428 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 -6.1710 2.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -3.4901 -1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 -1.8305 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9497 -2.4130 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6108 -2.2462 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 -0.0028 -0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 1.9420 1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0521 1.1253 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8629 1.2324 2.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 1.1832 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8085 2.5897 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6313 3.3206 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4668 2.0206 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 2.1141 -4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4679 1.1286 -4.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5878 0.9174 -5.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 -0.4855 -4.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6855 0.1243 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1340 -0.4491 -5.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9840 -0.1619 -8.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3449 -0.7919 -9.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1431 0.8901 -8.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7465 -0.3052 -7.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6926 -2.5648 -8.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6393 -1.6163 -9.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9508 -5.0600 -9.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 -6.0169 -8.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -6.6039 -7.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 -6.1356 -6.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1218 -3.8295 -6.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -4.9347 -6.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8170 -3.2697 -8.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4040 -3.0865 -6.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.7025 -0.9272 -9.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 -3.0681 -5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1483 2.6841 -1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.2691 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7885 -1.4356 3.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5804 0.1515 3.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 -1.3348 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 -5.7523 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3558 -4.3442 -4.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2259 -3.5985 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 -4.2606 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9819 -3.8849 -1.6751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -3.9968 -3.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 -5.4316 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3615 -1.2154 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 0.3188 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 -0.2079 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2150 0.4457 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4798 2.7829 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3949 2.5748 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 3.8757 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9733 1.5832 3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5533 3.1743 3.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4418 1.4892 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 2.0115 5.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5544 0.8814 7.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7116 2.3699 6.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0465 2.4268 7.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1109 5.3256 4.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 6.3243 5.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0167 5.3108 5.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
31 34 1 0
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M END
PDB for NP0025681 (Telosmoside A15)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 1.118 3.135 12.650 0.00 0.00 C+0 HETATM 2 C UNK 0 2.165 2.842 11.586 0.00 0.00 C+0 HETATM 3 C UNK 0 3.440 3.682 11.739 0.00 0.00 C+0 HETATM 4 C UNK 0 4.202 3.380 13.028 0.00 0.00 C+0 HETATM 5 C UNK 0 4.336 3.436 10.538 0.00 0.00 C+0 HETATM 6 O UNK 0 5.268 2.644 10.503 0.00 0.00 O+0 HETATM 7 O UNK 0 3.934 4.215 9.492 0.00 0.00 O+0 HETATM 8 C UNK 0 4.679 4.057 8.249 0.00 0.00 C+0 HETATM 9 C UNK 0 5.869 5.011 8.330 0.00 0.00 C+0 HETATM 10 C UNK 0 3.675 4.357 7.101 0.00 0.00 C+0 HETATM 11 O UNK 0 3.175 5.705 7.285 0.00 0.00 O+0 HETATM 12 C UNK 0 2.429 3.446 7.212 0.00 0.00 C+0 HETATM 13 C UNK 0 1.821 3.356 5.806 0.00 0.00 C+0 HETATM 14 C UNK 0 2.734 4.182 4.880 0.00 0.00 C+0 HETATM 15 O UNK 0 2.192 5.515 4.845 0.00 0.00 O+0 HETATM 16 C UNK 0 2.771 3.696 3.406 0.00 0.00 C+0 HETATM 17 C UNK 0 1.357 3.637 2.788 0.00 0.00 C+0 HETATM 18 C UNK 0 1.367 3.164 1.337 0.00 0.00 C+0 HETATM 19 C UNK 0 2.082 1.817 1.215 0.00 0.00 C+0 HETATM 20 C UNK 0 1.959 1.246 -0.201 0.00 0.00 C+0 HETATM 21 C UNK 0 2.552 -0.163 -0.283 0.00 0.00 C+0 HETATM 22 O UNK 0 2.458 -0.570 -1.649 0.00 0.00 O+0 HETATM 23 C UNK 0 2.461 -1.984 -1.833 0.00 0.00 C+0 HETATM 24 C UNK 0 1.840 -2.269 -3.201 0.00 0.00 C+0 HETATM 25 C UNK 0 2.333 -3.593 -3.780 0.00 0.00 C+0 HETATM 26 O UNK 0 1.365 -4.121 -4.696 0.00 0.00 O+0 HETATM 27 C UNK 0 2.699 -4.587 -2.663 0.00 0.00 C+0 HETATM 28 O UNK 0 1.589 -4.808 -1.769 0.00 0.00 O+0 HETATM 29 C UNK 0 0.667 -5.819 -2.169 0.00 0.00 C+0 HETATM 30 C UNK 0 0.056 -6.416 -0.912 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.727 -5.371 -0.103 0.00 0.00 C+0 HETATM 32 O UNK 0 -1.738 -6.117 0.598 0.00 0.00 O+0 HETATM 33 C UNK 0 -2.017 -5.591 1.891 0.00 0.00 C+0 HETATM 34 C UNK 0 -1.312 -4.269 -1.026 0.00 0.00 C+0 HETATM 35 O UNK 0 -2.514 -3.728 -0.480 0.00 0.00 O+0 HETATM 36 C UNK 0 -2.450 -2.316 -0.270 0.00 0.00 C+0 HETATM 37 C UNK 0 -3.791 -1.902 0.312 0.00 0.00 C+0 HETATM 38 C UNK 0 -3.876 -0.388 0.494 0.00 0.00 C+0 HETATM 39 O UNK 0 -4.644 -0.139 1.683 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.324 1.111 1.647 0.00 0.00 C+0 HETATM 41 C UNK 0 -2.484 0.270 0.577 0.00 0.00 C+0 HETATM 42 O UNK 0 -2.025 0.589 -0.754 0.00 0.00 O+0 HETATM 43 C UNK 0 -2.252 1.950 -1.121 0.00 0.00 C+0 HETATM 44 C UNK 0 -1.533 2.247 -2.435 0.00 0.00 C+0 HETATM 45 C UNK 0 -2.141 1.483 -3.618 0.00 0.00 C+0 HETATM 46 O UNK 0 -1.395 0.277 -3.869 0.00 0.00 O+0 HETATM 47 C UNK 0 -0.273 0.485 -4.719 0.00 0.00 C+0 HETATM 48 C UNK 0 -3.620 1.106 -3.372 0.00 0.00 C+0 HETATM 49 O UNK 0 -4.355 1.099 -4.604 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.132 -0.037 -5.446 0.00 0.00 C+0 HETATM 51 O UNK 0 -4.195 0.471 -6.784 0.00 0.00 O+0 HETATM 52 C UNK 0 -4.595 -0.443 -7.809 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.040 -0.157 -8.214 0.00 0.00 C+0 HETATM 54 C UNK 0 -4.336 -1.924 -7.462 0.00 0.00 C+0 HETATM 55 O UNK 0 -2.918 -2.136 -7.290 0.00 0.00 O+0 HETATM 56 C UNK 0 -2.199 -2.268 -8.522 0.00 0.00 C+0 HETATM 57 O UNK 0 -2.322 -3.591 -9.035 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.555 -4.605 -8.376 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.482 -5.726 -7.883 0.00 0.00 C+0 HETATM 60 O UNK 0 -3.261 -5.323 -6.758 0.00 0.00 O+0 HETATM 61 C UNK 0 -0.595 -4.115 -7.280 0.00 0.00 C+0 HETATM 62 O UNK 0 0.308 -5.182 -6.949 0.00 0.00 O+0 HETATM 63 C UNK 0 0.188 -2.925 -7.836 0.00 0.00 C+0 HETATM 64 O UNK 0 1.111 -2.367 -6.884 0.00 0.00 O+0 HETATM 65 C UNK 0 -0.745 -1.801 -8.297 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.197 -1.223 -9.498 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.017 -2.313 -6.131 0.00 0.00 C+0 HETATM 68 O UNK 0 -6.336 -2.865 -6.337 0.00 0.00 O+0 HETATM 69 C UNK 0 -6.314 -4.240 -6.698 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.202 -1.111 -5.182 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.195 -1.591 -3.823 0.00 0.00 O+0 HETATM 72 C UNK 0 -4.250 2.176 -2.461 0.00 0.00 C+0 HETATM 73 C UNK 0 -5.747 1.954 -2.254 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.643 2.249 -1.166 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.441 -0.687 1.199 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.601 -0.825 2.711 0.00 0.00 C+0 HETATM 77 O UNK 0 -1.403 -2.010 0.647 0.00 0.00 O+0 HETATM 78 C UNK 0 -1.550 -4.866 -2.422 0.00 0.00 C+0 HETATM 79 C UNK 0 -2.236 -3.889 -3.371 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.312 -5.261 -3.048 0.00 0.00 O+0 HETATM 81 C UNK 0 3.821 -3.945 -1.802 0.00 0.00 C+0 HETATM 82 C UNK 0 5.207 -4.346 -2.297 0.00 0.00 C+0 HETATM 83 O UNK 0 3.786 -2.505 -1.816 0.00 0.00 O+0 HETATM 84 C UNK 0 3.998 -0.183 0.216 0.00 0.00 C+0 HETATM 85 C UNK 0 4.149 0.446 1.605 0.00 0.00 C+0 HETATM 86 C UNK 0 3.558 1.881 1.715 0.00 0.00 C+0 HETATM 87 C UNK 0 4.426 2.831 0.851 0.00 0.00 C+0 HETATM 88 C UNK 0 3.529 2.355 3.220 0.00 0.00 C+0 HETATM 89 C UNK 0 4.917 2.445 3.871 0.00 0.00 C+0 HETATM 90 C UNK 0 4.829 2.802 5.362 0.00 0.00 C+0 HETATM 91 O UNK 0 6.169 2.841 5.900 0.00 0.00 O+0 HETATM 92 C UNK 0 6.716 1.643 6.255 0.00 0.00 C+0 HETATM 93 C UNK 0 8.097 1.852 6.797 0.00 0.00 C+0 HETATM 94 O UNK 0 6.162 0.557 6.165 0.00 0.00 O+0 HETATM 95 C UNK 0 4.125 4.176 5.604 0.00 0.00 C+0 HETATM 96 C UNK 0 5.005 5.345 5.100 0.00 0.00 C+0 HETATM 97 H UNK 0 1.464 2.841 13.645 0.00 0.00 H+0 HETATM 98 H UNK 0 0.202 2.573 12.440 0.00 0.00 H+0 HETATM 99 H UNK 0 0.865 4.199 12.670 0.00 0.00 H+0 HETATM 100 H UNK 0 1.718 3.031 10.602 0.00 0.00 H+0 HETATM 101 H UNK 0 2.413 1.773 11.607 0.00 0.00 H+0 HETATM 102 H UNK 0 3.187 4.750 11.748 0.00 0.00 H+0 HETATM 103 H UNK 0 4.419 2.311 13.123 0.00 0.00 H+0 HETATM 104 H UNK 0 5.159 3.914 13.048 0.00 0.00 H+0 HETATM 105 H UNK 0 3.632 3.692 13.909 0.00 0.00 H+0 HETATM 106 H UNK 0 5.026 3.022 8.170 0.00 0.00 H+0 HETATM 107 H UNK 0 5.544 6.056 8.339 0.00 0.00 H+0 HETATM 108 H UNK 0 6.569 4.867 7.507 0.00 0.00 H+0 HETATM 109 H UNK 0 6.427 4.857 9.260 0.00 0.00 H+0 HETATM 110 H UNK 0 3.003 5.806 8.243 0.00 0.00 H+0 HETATM 111 H UNK 0 1.687 3.843 7.916 0.00 0.00 H+0 HETATM 112 H UNK 0 2.698 2.439 7.550 0.00 0.00 H+0 HETATM 113 H UNK 0 1.774 2.302 5.515 0.00 0.00 H+0 HETATM 114 H UNK 0 0.795 3.742 5.815 0.00 0.00 H+0 HETATM 115 H UNK 0 2.349 5.917 5.728 0.00 0.00 H+0 HETATM 116 H UNK 0 3.307 4.471 2.842 0.00 0.00 H+0 HETATM 117 H UNK 0 0.882 4.624 2.831 0.00 0.00 H+0 HETATM 118 H UNK 0 0.721 2.958 3.368 0.00 0.00 H+0 HETATM 119 H UNK 0 0.330 3.068 0.994 0.00 0.00 H+0 HETATM 120 H UNK 0 1.836 3.919 0.697 0.00 0.00 H+0 HETATM 121 H UNK 0 1.543 1.119 1.874 0.00 0.00 H+0 HETATM 122 H UNK 0 2.425 1.904 -0.944 0.00 0.00 H+0 HETATM 123 H UNK 0 0.903 1.196 -0.492 0.00 0.00 H+0 HETATM 124 H UNK 0 1.939 -0.823 0.345 0.00 0.00 H+0 HETATM 125 H UNK 0 1.862 -2.452 -1.042 0.00 0.00 H+0 HETATM 126 H UNK 0 0.747 -2.234 -3.124 0.00 0.00 H+0 HETATM 127 H UNK 0 2.096 -1.471 -3.909 0.00 0.00 H+0 HETATM 128 H UNK 0 3.229 -3.402 -4.382 0.00 0.00 H+0 HETATM 129 H UNK 0 0.579 -4.343 -4.141 0.00 0.00 H+0 HETATM 130 H UNK 0 3.024 -5.553 -3.065 0.00 0.00 H+0 HETATM 131 H UNK 0 1.190 -6.612 -2.714 0.00 0.00 H+0 HETATM 132 H UNK 0 0.837 -6.841 -0.269 0.00 0.00 H+0 HETATM 133 H UNK 0 -0.605 -7.247 -1.190 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.052 -4.900 0.624 0.00 0.00 H+0 HETATM 135 H UNK 0 -1.139 -5.699 2.535 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.318 -4.543 1.849 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.836 -6.171 2.325 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.545 -3.490 -1.135 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.264 -1.831 -1.235 0.00 0.00 H+0 HETATM 140 H UNK 0 -3.950 -2.413 1.271 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.611 -2.246 -0.331 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.427 -0.003 -0.369 0.00 0.00 H+0 HETATM 143 H UNK 0 -4.622 1.942 1.542 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.052 1.125 0.831 0.00 0.00 H+0 HETATM 145 H UNK 0 -5.863 1.232 2.591 0.00 0.00 H+0 HETATM 146 H UNK 0 -2.507 1.183 1.184 0.00 0.00 H+0 HETATM 147 H UNK 0 -1.809 2.590 -0.349 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.631 3.321 -2.639 0.00 0.00 H+0 HETATM 149 H UNK 0 -0.467 2.021 -2.332 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.085 2.114 -4.515 0.00 0.00 H+0 HETATM 151 H UNK 0 0.468 1.129 -4.238 0.00 0.00 H+0 HETATM 152 H UNK 0 -0.588 0.917 -5.674 0.00 0.00 H+0 HETATM 153 H UNK 0 0.182 -0.486 -4.922 0.00 0.00 H+0 HETATM 154 H UNK 0 -3.686 0.124 -2.890 0.00 0.00 H+0 HETATM 155 H UNK 0 -3.134 -0.449 -5.289 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.984 -0.162 -8.672 0.00 0.00 H+0 HETATM 157 H UNK 0 -6.345 -0.792 -9.052 0.00 0.00 H+0 HETATM 158 H UNK 0 -6.143 0.890 -8.519 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.747 -0.305 -7.394 0.00 0.00 H+0 HETATM 160 H UNK 0 -4.693 -2.565 -8.276 0.00 0.00 H+0 HETATM 161 H UNK 0 -2.639 -1.616 -9.282 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.951 -5.060 -9.173 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.179 -6.017 -8.675 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.895 -6.604 -7.591 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.647 -6.136 -6.388 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.122 -3.829 -6.364 0.00 0.00 H+0 HETATM 167 H UNK 0 0.759 -4.935 -6.115 0.00 0.00 H+0 HETATM 168 H UNK 0 0.817 -3.270 -8.667 0.00 0.00 H+0 HETATM 169 H UNK 0 1.404 -3.087 -6.290 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.753 -0.987 -7.562 0.00 0.00 H+0 HETATM 171 H UNK 0 0.703 -0.927 -9.261 0.00 0.00 H+0 HETATM 172 H UNK 0 -4.412 -3.068 -5.611 0.00 0.00 H+0 HETATM 173 H UNK 0 -5.763 -4.400 -7.629 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.346 -4.568 -6.850 0.00 0.00 H+0 HETATM 175 H UNK 0 -5.880 -4.838 -5.891 0.00 0.00 H+0 HETATM 176 H UNK 0 -6.192 -0.660 -5.314 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.925 -2.235 -3.772 0.00 0.00 H+0 HETATM 178 H UNK 0 -4.141 3.163 -2.930 0.00 0.00 H+0 HETATM 179 H UNK 0 -5.944 0.962 -1.834 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.304 2.046 -3.192 0.00 0.00 H+0 HETATM 181 H UNK 0 -6.148 2.684 -1.543 0.00 0.00 H+0 HETATM 182 H UNK 0 -0.446 -0.269 1.013 0.00 0.00 H+0 HETATM 183 H UNK 0 -0.789 -1.436 3.121 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.580 0.152 3.204 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.532 -1.335 2.975 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.193 -5.752 -2.349 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.356 -4.344 -4.359 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.632 -2.986 -3.513 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.226 -3.599 -3.008 0.00 0.00 H+0 HETATM 190 H UNK 0 3.720 -4.261 -0.756 0.00 0.00 H+0 HETATM 191 H UNK 0 5.982 -3.885 -1.675 0.00 0.00 H+0 HETATM 192 H UNK 0 5.378 -3.997 -3.321 0.00 0.00 H+0 HETATM 193 H UNK 0 5.340 -5.432 -2.269 0.00 0.00 H+0 HETATM 194 H UNK 0 4.362 -1.215 0.264 0.00 0.00 H+0 HETATM 195 H UNK 0 4.649 0.319 -0.509 0.00 0.00 H+0 HETATM 196 H UNK 0 3.655 -0.208 2.335 0.00 0.00 H+0 HETATM 197 H UNK 0 5.215 0.446 1.860 0.00 0.00 H+0 HETATM 198 H UNK 0 5.480 2.783 1.147 0.00 0.00 H+0 HETATM 199 H UNK 0 4.395 2.575 -0.212 0.00 0.00 H+0 HETATM 200 H UNK 0 4.114 3.876 0.929 0.00 0.00 H+0 HETATM 201 H UNK 0 2.973 1.583 3.772 0.00 0.00 H+0 HETATM 202 H UNK 0 5.553 3.174 3.357 0.00 0.00 H+0 HETATM 203 H UNK 0 5.442 1.489 3.773 0.00 0.00 H+0 HETATM 204 H UNK 0 4.266 2.011 5.873 0.00 0.00 H+0 HETATM 205 H UNK 0 8.554 0.881 7.007 0.00 0.00 H+0 HETATM 206 H UNK 0 8.712 2.370 6.056 0.00 0.00 H+0 HETATM 207 H UNK 0 8.046 2.427 7.725 0.00 0.00 H+0 HETATM 208 H UNK 0 5.111 5.326 4.010 0.00 0.00 H+0 HETATM 209 H UNK 0 4.591 6.324 5.356 0.00 0.00 H+0 HETATM 210 H UNK 0 6.017 5.311 5.509 0.00 0.00 H+0 CONECT 1 2 97 98 99 CONECT 2 3 1 100 101 CONECT 3 5 2 4 102 CONECT 4 3 103 104 105 CONECT 5 7 3 6 CONECT 6 5 CONECT 7 8 5 CONECT 8 7 10 9 106 CONECT 9 8 107 108 109 CONECT 10 95 12 8 11 CONECT 11 10 110 CONECT 12 13 10 111 112 CONECT 13 14 12 113 114 CONECT 14 95 13 15 16 CONECT 15 14 115 CONECT 16 17 88 14 116 CONECT 17 18 16 117 118 CONECT 18 19 17 119 120 CONECT 19 18 20 86 121 CONECT 20 21 19 122 123 CONECT 21 84 20 22 124 CONECT 22 21 23 CONECT 23 83 24 22 125 CONECT 24 23 25 126 127 CONECT 25 27 24 26 128 CONECT 26 25 129 CONECT 27 25 81 28 130 CONECT 28 27 29 CONECT 29 80 30 28 131 CONECT 30 29 31 132 133 CONECT 31 34 32 30 134 CONECT 32 31 33 CONECT 33 32 135 136 137 CONECT 34 31 78 35 138 CONECT 35 34 36 CONECT 36 77 37 35 139 CONECT 37 36 38 140 141 CONECT 38 41 39 37 142 CONECT 39 38 40 CONECT 40 39 143 144 145 CONECT 41 38 75 42 146 CONECT 42 41 43 CONECT 43 74 44 42 147 CONECT 44 43 45 148 149 CONECT 45 48 46 44 150 CONECT 46 45 47 CONECT 47 46 151 152 153 CONECT 48 45 72 49 154 CONECT 49 48 50 CONECT 50 70 51 49 155 CONECT 51 52 50 CONECT 52 54 51 53 156 CONECT 53 52 157 158 159 CONECT 54 67 52 55 160 CONECT 55 54 56 CONECT 56 57 65 55 161 CONECT 57 58 56 CONECT 58 61 57 59 162 CONECT 59 60 58 163 164 CONECT 60 59 165 CONECT 61 63 58 62 166 CONECT 62 61 167 CONECT 63 65 61 64 168 CONECT 64 63 169 CONECT 65 63 66 56 170 CONECT 66 65 171 CONECT 67 70 54 68 172 CONECT 68 67 69 CONECT 69 68 173 174 175 CONECT 70 50 67 71 176 CONECT 71 70 177 CONECT 72 48 74 73 178 CONECT 73 72 179 180 181 CONECT 74 72 43 CONECT 75 41 77 76 182 CONECT 76 75 183 184 185 CONECT 77 75 36 CONECT 78 34 80 79 186 CONECT 79 78 187 188 189 CONECT 80 78 29 CONECT 81 27 83 82 190 CONECT 82 81 191 192 193 CONECT 83 81 23 CONECT 84 21 85 194 195 CONECT 85 84 86 196 197 CONECT 86 87 88 85 19 CONECT 87 86 198 199 200 CONECT 88 86 16 89 201 CONECT 89 90 88 202 203 CONECT 90 95 89 91 204 CONECT 91 90 92 CONECT 92 91 93 94 CONECT 93 92 205 206 207 CONECT 94 92 CONECT 95 90 14 10 96 CONECT 96 95 208 209 210 CONECT 97 1 CONECT 98 1 CONECT 99 1 CONECT 100 2 CONECT 101 2 CONECT 102 3 CONECT 103 4 CONECT 104 4 CONECT 105 4 CONECT 106 8 CONECT 107 9 CONECT 108 9 CONECT 109 9 CONECT 110 11 CONECT 111 12 CONECT 112 12 CONECT 113 13 CONECT 114 13 CONECT 115 15 CONECT 116 16 CONECT 117 17 CONECT 118 17 CONECT 119 18 CONECT 120 18 CONECT 121 19 CONECT 122 20 CONECT 123 20 CONECT 124 21 CONECT 125 23 CONECT 126 24 CONECT 127 24 CONECT 128 25 CONECT 129 26 CONECT 130 27 CONECT 131 29 CONECT 132 30 CONECT 133 30 CONECT 134 31 CONECT 135 33 CONECT 136 33 CONECT 137 33 CONECT 138 34 CONECT 139 36 CONECT 140 37 CONECT 141 37 CONECT 142 38 CONECT 143 40 CONECT 144 40 CONECT 145 40 CONECT 146 41 CONECT 147 43 CONECT 148 44 CONECT 149 44 CONECT 150 45 CONECT 151 47 CONECT 152 47 CONECT 153 47 CONECT 154 48 CONECT 155 50 CONECT 156 52 CONECT 157 53 CONECT 158 53 CONECT 159 53 CONECT 160 54 CONECT 161 56 CONECT 162 58 CONECT 163 59 CONECT 164 59 CONECT 165 60 CONECT 166 61 CONECT 167 62 CONECT 168 63 CONECT 169 64 CONECT 170 65 CONECT 171 66 CONECT 172 67 CONECT 173 69 CONECT 174 69 CONECT 175 69 CONECT 176 70 CONECT 177 71 CONECT 178 72 CONECT 179 73 CONECT 180 73 CONECT 181 73 CONECT 182 75 CONECT 183 76 CONECT 184 76 CONECT 185 76 CONECT 186 78 CONECT 187 79 CONECT 188 79 CONECT 189 79 CONECT 190 81 CONECT 191 82 CONECT 192 82 CONECT 193 82 CONECT 194 84 CONECT 195 84 CONECT 196 85 CONECT 197 85 CONECT 198 87 CONECT 199 87 CONECT 200 87 CONECT 201 88 CONECT 202 89 CONECT 203 89 CONECT 204 90 CONECT 205 93 CONECT 206 93 CONECT 207 93 CONECT 208 96 CONECT 209 96 CONECT 210 96 MASTER 0 0 0 0 0 0 0 0 210 0 438 0 END SMILES for NP0025681 (Telosmoside A15)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])[C@]([H])(O[C@@]([H])(O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]9([H])[C@]8([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]8(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]98O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C7([H])[H])C([H])([H])[C@]6([H])O[H])C([H])([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0025681 (Telosmoside A15)InChI=1S/C68H114O28/c1-16-30(2)62(76)88-36(8)67(77)21-22-68(78)40-18-17-38-23-39(19-20-65(38,10)41(40)24-47(66(67,68)11)89-37(9)70)90-48-25-42(71)56(31(3)83-48)92-49-26-43(79-12)57(32(4)84-49)93-50-27-44(80-13)58(33(5)85-50)94-51-28-45(81-14)59(34(6)86-51)95-64-55(75)61(82-15)60(35(7)87-64)96-63-54(74)53(73)52(72)46(29-69)91-63/h30-36,38-61,63-64,69,71-75,77-78H,16-29H2,1-15H3/t30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,65+,66-,67-,68+/m1/s1 3D Structure for NP0025681 (Telosmoside A15) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C68H114O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1379.6320 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1378.74966 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R)-1-[(1S,2S,5S,7S,10R,11S,14S,15S,16R)-16-(acetyloxy)-11,14-dihydroxy-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,4R,5R,6R)-5-{[(2S,3R,4R,5R,6R)-3-hydroxy-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]ethyl (2R)-2-methylbutanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@]2([H])[C@]([H])(O[C@@]([H])(O[C@]3([H])[C@]([H])(O[C@@]([H])(O[C@]4([H])[C@]([H])(O[C@@]([H])(O[C@]5([H])[C@]([H])(O[C@@]([H])(O[C@]6([H])[C@]([H])(O[C@@]([H])(O[C@@]7([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]9([H])[C@]8([H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@]8(C([H])([H])[H])[C@@](O[H])(C([H])([H])C([H])([H])[C@]98O[H])[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C7([H])[H])C([H])([H])[C@]6([H])O[H])C([H])([H])[H])C([H])([H])[C@]5([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]4([H])OC([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])OC([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C68H114O28/c1-16-30(2)62(76)88-36(8)67(77)21-22-68(78)40-18-17-38-23-39(19-20-65(38,10)41(40)24-47(66(67,68)11)89-37(9)70)90-48-25-42(71)56(31(3)83-48)92-49-26-43(79-12)57(32(4)84-49)93-50-27-44(80-13)58(33(5)85-50)94-51-28-45(81-14)59(34(6)86-51)95-64-55(75)61(82-15)60(35(7)87-64)96-63-54(74)53(73)52(72)46(29-69)91-63/h30-36,38-61,63-64,69,71-75,77-78H,16-29H2,1-15H3/t30-,31-,32-,33-,34-,35-,36-,38+,39+,40-,41+,42+,43+,44-,45-,46-,47-,48+,49+,50+,51+,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,63+,64+,65+,66-,67-,68+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | LUOVJXXXAOACJP-MHIVJILHSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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