NP-MRD: Showing NP-Card for (3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate (NP0330260)

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Record Information

Version

1.0

Created at

2022-09-12 15:26:00 UTC

Updated at

2022-09-12 15:26:01 UTC

NP-MRD ID

NP0330260

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate

Description

Not Available

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217262D          

 42 46  0  0  1  0            999 V2000
    9.6946    2.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9406    2.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309122217262D          

 42 46  0  0  1  0            999 V2000
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    4.0877    1.3287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4385    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5329   -0.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728   -0.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2949   -0.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4011   -1.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9613    0.1664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7665   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0528   -0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8338   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659   -1.2201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9875   -1.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039   -0.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2289    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 18 26  1  0  0  0  0
 21 26  1  0  0  0  0
 16 27  1  0  0  0  0
 12 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  1  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
  5 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0330260

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)\C=C/C(=O)[C@H](OC(C)=O)\C(C)=C/1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h6-8,10-15,17-18,25,27,30-32,35,40H,9,16H2,1-5H3,(H,36,41)/b11-8+,14-13-,19-15-/t18-,25-,27-,30-,31+,32+,34-/m0/s1

> <INCHI_KEY>
AAALKTDFGJLPNH-DDANLBIZSA-N

> <FORMULA>
C34H38N2O6

> <MOLECULAR_WEIGHT>
570.686

> <EXACT_MASS>
570.272986952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
61.85608361101277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,6aR,10S,13R,17aR,17bR)-1,6-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-14,17-dioxo-3H,6H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindol-13-yl acetate

> <JCHEM_LOGP>
4.016405259508198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.764793602599688

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5573055715817574

> <JCHEM_PKA_STRONGEST_BASIC>
5.208042769602704

> <JCHEM_POLAR_SURFACE_AREA>
129.04999999999998

> <JCHEM_REFRACTIVITY>
163.08340000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,6aR,10S,13R,17aR,17bR)-1,6-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3H,6H,6aH,9H,10H,13H,17bH-cyclotrideca[e]isoindol-13-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      18.097   4.777   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.689   4.152   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.444   5.059   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      16.527   2.621   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.119   1.996   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.133   3.215   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.088   4.424   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      12.706   3.897   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.103   4.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.487   3.394   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.345   4.427   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.067   1.866   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.256   2.876   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.774   2.616   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       9.362   4.413   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.829   4.034   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.679   5.058   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.991   6.566   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.395   7.200   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       8.225   8.731   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       6.717   9.043   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.940  10.372   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.400  10.364   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.637   9.026   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.415   7.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.955   7.705   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.630   2.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.419   1.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.993   2.079   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.595  -0.049   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.363  -0.973   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.017  -0.646   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.215  -2.173   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.261   0.311   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.764  -0.158   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.299  -1.625   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.756  -2.174   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.310  -2.278   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.910  -3.696   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.314  -1.093   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.361   0.458   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.898   0.555   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   41                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   27   34                                             
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   27                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   18   21                                                  
CONECT   27   16   12   28                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   12   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40    5   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₈N₂O₆

Average Mass

570.6860 Da

Monoisotopic Mass

570.27299 Da

IUPAC Name

(3S,6S,6aR,10S,13R,17aR,17bR)-1,6-dihydroxy-3-[(1H-indol-3-yl)methyl]-4,5,10,12-tetramethyl-14,17-dioxo-3H,6H,6aH,9H,10H,13H,14H,17H,17bH-cyclotrideca[e]isoindol-13-yl acetate

Traditional Name

(3S,6S,6aR,10S,13R,17aR,17bR)-1,6-dihydroxy-3-(1H-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3H,6H,6aH,9H,10H,13H,17bH-cyclotrideca[e]isoindol-13-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1C\C=C\[C@H]2[C@H](O)C(C)=C(C)[C@H]3[C@H](CC4=CNC5=CC=CC=C45)N=C(O)[C@]23C(=O)\C=C/C(=O)[C@H](OC(C)=O)\C(C)=C/1

InChI Identifier

InChI=1S/C34H38N2O6/c1-18-9-8-11-25-31(40)21(4)20(3)30-27(16-23-17-35-26-12-7-6-10-24(23)26)36-33(41)34(25,30)29(39)14-13-28(38)32(19(2)15-18)42-22(5)37/h6-8,10-15,17-18,25,27,30-32,35,40H,9,16H2,1-5H3,(H,36,41)/b11-8+,14-13-,19-15-/t18-,25-,27-,30-,31+,32+,34-/m0/s1

InChI Key

AAALKTDFGJLPNH-DDANLBIZSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.02	ChemAxon
pKa (Strongest Acidic)	2.56	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	129.05 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	163.08 m³·mol⁻¹	ChemAxon
Polarizability	61.86 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate (NP0330260)

MOL for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

3D MOL for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

3D SDF for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

3D-SDF for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

PDB for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

3D PDB for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

SMILES for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

INCHI for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

Structure for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)

3D Structure for NP0330260 ((3s,3ar,6s,6ar,10s,13r,17ar)-1,6-dihydroxy-3-(1h-indol-3-ylmethyl)-4,5,10,12-tetramethyl-14,17-dioxo-3h,3ah,6h,6ah,9h,10h,13h-cyclotrideca[d]isoindol-13-yl acetate)