KEGG   DRUG: Fosamprenavir calcium hydrate
Entry
D02867                      Drug                                   
Name
Fosamprenavir calcium hydrate (JAN);
Lexiva (TN)
Formula
C25H34N3O9PS. Ca. xH2O
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
Therapeutic category: 6250
ATC code: J05AE07
Chemical structure group: DG00656
Product (DG00656): D03835<US>
Efficacy
Antiviral, HIV protease inhibitor
Comment
Active form of prodrug: Amprenavir [DR:D00894]
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE07 Fosamprenavir
      D02867  Fosamprenavir calcium hydrate (JAN)
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Fosamprenavir
    D02867  Fosamprenavir calcium hydrate (JAN)
Therapeutic category of drugs in Japan [BR:br08301]
 6  Agents against pathologic organisms and parasites
  62  Chemotherapeutics
   625  Antivirals
    6250  Antivirals
     D02867  Fosamprenavir calcium hydrate (JAN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
     D02867  Fosamprenavir calcium hydrate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
     D02867  Fosamprenavir calcium hydrate
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
     D02867  Fosamprenavir calcium hydrate
Drug classes [BR:br08332]
 Antiviral
  DG03107  Anti-HIV agent
   D02867  Fosamprenavir calcium hydrate
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D02867  Fosamprenavir calcium hydrate (JAN)
New drug approvals in Japan [br08318.html]
 Drugs with new active ingredients
  D02867
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02867
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00656  Fosamprenavir
Prodrugs [br08324.html]
 DG00656
Other DBs
PubChem: 17397024
LigandBox: D02867
LinkDB
KCF data

ATOM        41
            1   O0  O    23.4177  -18.9171
            2   Z   Ca    7.9800  -25.9700 #2+
            3   N1c N    16.1000  -22.0500
            4   C1b C    14.9800  -21.3500
            5   S4a S    17.6400  -21.3500
            6   C1c C    13.7900  -22.0500
            7   C8y C    19.0400  -22.0500
            8   C1c C    12.6000  -21.3500
            9   N1b N    11.4800  -22.0500
            10  C7a C    10.2900  -21.3500
            11  O7a O     9.1000  -22.0500
            12  O6a O    10.2900  -20.0200
            13  C1y C     7.9100  -21.4200
            14  C8x C    19.0400  -23.4500
            15  C8x C    20.2300  -24.0800
            16  C8y C    21.3500  -23.4500
            17  C8x C    21.3500  -22.0500
            18  C8x C    20.2300  -21.3500
            19  N1a N    22.6100  -24.1500
            20  O2b O    13.7900  -24.0800
            21  P1b P    12.6000  -24.8500
            22  O1c O    11.0600  -25.6200 #-
            23  O3c O    16.6600  -20.4400
            24  O3c O    18.5500  -20.4400
            25  O1c O    13.3000  -26.0400 #-
            26  O1c O    11.9000  -23.6600
            27  C1x C     7.9100  -20.0900
            28  C1x C     6.6500  -21.8400
            29  C1x C     5.8100  -20.7900
            30  O2x O     6.6500  -19.6700
            31  C1b C    16.1000  -23.4500
            32  C1c C    17.2900  -24.2200
            33  C1a C    18.5500  -23.5200
            34  C1a C    17.2900  -25.5500
            35  C1b C    12.6000  -19.9500
            36  C8y C    13.7900  -19.2500
            37  C8x C    15.0500  -19.9500
            38  C8x C    16.2400  -19.1800
            39  C8x C    16.2400  -17.7800
            40  C8x C    14.9800  -17.0800
            41  C8x C    13.7900  -17.8500
BOND        41
            1     3   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10   13  11 1 #Up
            11    7  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16    7  18 1
            17   16  19 1
            18    6  20 1 #Up
            19   20  21 1
            20   21  22 1
            21    5  23 2
            22    5  24 2
            23   21  25 1
            24   21  26 2
            25   13  27 1
            26   13  28 1
            27   28  29 1
            28   29  30 1
            29   27  30 1
            30    3  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    8  35 1 #Up
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 2
            41   36  41 1
BRACKET     1    21.2800  -19.8800   21.2800  -17.7800
            1    24.2200  -17.7800   24.2200  -19.8800
            1  x
 ORIGINAL  1    1
 REPEAT    1

» Japanese version   » Back

KEGG   DRUG: Fosamprenavir calcium
Entry
D03835                      Drug                                   
Name
Fosamprenavir calcium (USAN);
Lexiva (TN);
Telzir (TN)
Product
  Generic
Formula
C25H34N3O9PS. Ca
Exact mass
623.1379
Mol weight
623.6689
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE07
Chemical structure group: DG00656
Product (DG00656): D03835<US>
Efficacy
Antiviral, HIV protease inhibitor
  Disease
HIV-1 infection [DS:H01563]
Comment
Active form of prodrug: Amprenavir [DR:D00894]
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE07 Fosamprenavir
      D03835  Fosamprenavir calcium (USAN) <US>
USP drug classification [BR:br08302]
 Antivirals
  Anti-HIV Agents, Protease Inhibitors (PI)
   Fosamprenavir
    D03835  Fosamprenavir calcium (USAN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
     D03835  Fosamprenavir calcium
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
     D03835  Fosamprenavir calcium
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
     D03835  Fosamprenavir calcium
Drug classes [BR:br08332]
 Antiviral
  DG03107  Anti-HIV agent
   D03835  Fosamprenavir calcium
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D03835  Fosamprenavir calcium (USAN) <US>
New drug approvals in Europe [br08329.html]
 European public assessment reports (EPAR) authorised medicine
  D03835
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03835
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00656  Fosamprenavir
Prodrugs [br08324.html]
 DG00656
Other DBs
CAS: 226700-81-8
PubChem: 17397921
LigandBox: D03835
NIKKAJI: J2.113.651D
LinkDB
KCF data

ATOM        40
            1   Z   Ca   14.7700  -21.1400 #2+
            2   N1c N    22.8900  -17.2200
            3   C1b C    21.7700  -16.5200
            4   S4a S    24.4300  -16.5200
            5   C1c C    20.5800  -17.2200
            6   C8y C    25.8300  -17.2200
            7   C1c C    19.3900  -16.5200
            8   N1b N    18.2700  -17.2200
            9   C7a C    17.0800  -16.5200
            10  O7a O    15.8900  -17.2200
            11  O6a O    17.0800  -15.1900
            12  C1y C    14.7000  -16.5900
            13  C8x C    25.8300  -18.6200
            14  C8x C    27.0200  -19.2500
            15  C8y C    28.1400  -18.6200
            16  C8x C    28.1400  -17.2200
            17  C8x C    27.0200  -16.5200
            18  N1a N    29.4000  -19.3200
            19  O2b O    20.5800  -19.2500
            20  P1b P    19.3900  -20.0200
            21  O1c O    17.8500  -20.7900 #-
            22  O3c O    23.4500  -15.6100
            23  O3c O    25.3400  -15.6100
            24  O1c O    20.0900  -21.2100 #-
            25  O1c O    18.6900  -18.8300
            26  C1x C    14.7000  -15.2600
            27  C1x C    13.4400  -17.0100
            28  C1x C    12.6000  -15.9600
            29  O2x O    13.4400  -14.8400
            30  C1b C    22.8900  -18.6200
            31  C1c C    24.0800  -19.3900
            32  C1a C    25.3400  -18.6900
            33  C1a C    24.0800  -20.7200
            34  C1b C    19.3900  -15.1200
            35  C8y C    20.5800  -14.4200
            36  C8x C    21.8400  -15.1200
            37  C8x C    23.0300  -14.3500
            38  C8x C    23.0300  -12.9500
            39  C8x C    21.7700  -12.2500
            40  C8x C    20.5800  -13.0200
BOND        41
            1     2   3 1
            2     2   4 1
            3     3   5 1
            4     4   6 1
            5     5   7 1
            6     7   8 1
            7     8   9 1
            8     9  10 1
            9     9  11 2
            10   12  10 1 #Up
            11    6  13 2
            12   13  14 1
            13   14  15 2
            14   15  16 1
            15   16  17 2
            16    6  17 1
            17   15  18 1
            18    5  19 1 #Up
            19   19  20 1
            20   20  21 1
            21    4  22 2
            22    4  23 2
            23   20  24 1
            24   20  25 2
            25   12  26 1
            26   12  27 1
            27   27  28 1
            28   28  29 1
            29   26  29 1
            30    2  30 1
            31   30  31 1
            32   31  32 1
            33   31  33 1
            34    7  34 1 #Up
            35   34  35 1
            36   35  36 2
            37   36  37 1
            38   37  38 2
            39   38  39 1
            40   39  40 2
            41   35  40 1

» Japanese version   » Back

KEGG   DRUG: Fosamprenavir
Entry
D02497                      Drug                                   
Name
Fosamprenavir (INN)
Formula
C25H36N3O9PS
Exact mass
585.191
Mol weight
585.6068
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE07
Chemical structure group: DG00656
Product (DG00656): D03835<US>
Efficacy
Antiviral, HIV protease inhibitor
Comment
Active form of prodrug: Amprenavir [DR:D00894]
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE07 Fosamprenavir
      D02497  Fosamprenavir (INN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
     D02497  Fosamprenavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
     D02497  Fosamprenavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
     D02497  Fosamprenavir
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D02497  Fosamprenavir (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02497
Prodrugs [br08324.html]
 D02497
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00656  Fosamprenavir
Prodrugs [br08324.html]
 DG00656
Other DBs
CAS: 226700-79-4
PubChem: 17396671
ChEBI: 82941
LigandBox: D02497
NIKKAJI: J1.972.383F
LinkDB
KCF data

ATOM        39
            1   N1c N    16.3800   -7.8400
            2   C1b C    15.2600   -7.1400
            3   S4a S    17.9200   -7.1400
            4   C1c C    14.0700   -7.8400
            5   C8y C    19.3200   -7.8400
            6   C1c C    12.8800   -7.1400
            7   N1b N    11.7600   -7.8400
            8   C7a C    10.5700   -7.1400
            9   O7a O     9.3800   -7.8400
            10  O6a O    10.5700   -5.8100
            11  C1y C     8.1900   -7.2100
            12  C8x C    19.3200   -9.2400
            13  C8x C    20.5100   -9.8700
            14  C8y C    21.6300   -9.2400
            15  C8x C    21.6300   -7.8400
            16  C8x C    20.5100   -7.1400
            17  N1a N    22.8900   -9.9400
            18  O2b O    14.0700   -9.8700
            19  P1b P    12.8800  -10.6400
            20  O1c O    11.7600  -11.2700
            21  O3c O    16.9400   -6.2300
            22  O3c O    18.8300   -6.2300
            23  O1c O    13.5800  -11.8300
            24  O1c O    12.1800   -9.4500
            25  C1x C     8.1900   -5.8800
            26  C1x C     6.9300   -7.6300
            27  C1x C     6.0900   -6.5800
            28  O2x O     6.9300   -5.4600
            29  C1b C    16.3577   -9.2370
            30  C1c C    17.5765   -9.9669
            31  C1a C    18.8063   -9.2830
            32  C1a C    17.5543  -11.3399
            33  C1b C    12.8612   -5.7401
            34  C8y C    14.0780   -5.0156
            35  C8x C    15.3039   -5.7014
            36  C8x C    16.5068   -4.9850
            37  C8x C    16.4878   -3.5852
            38  C8x C    15.2619   -2.8993
            39  C8x C    14.0590   -3.6157
BOND        41
            1     1   2 1
            2     1   3 1
            3     2   4 1
            4     3   5 1
            5     4   6 1
            6     6   7 1
            7     7   8 1
            8     8   9 1
            9     8  10 2
            10   11   9 1 #Up
            11    5  12 2
            12   12  13 1
            13   13  14 2
            14   14  15 1
            15   15  16 2
            16    5  16 1
            17   14  17 1
            18    4  18 1 #Up
            19   18  19 1
            20   19  20 1
            21    3  21 2
            22    3  22 2
            23   19  23 1
            24   19  24 2
            25   11  25 1
            26   11  26 1
            27   26  27 1
            28   27  28 1
            29   25  28 1
            30    1  29 1
            31   29  30 1
            32   30  31 1
            33   30  32 1
            34    6  33 1 #Up
            35   33  34 1
            36   34  35 2
            37   35  36 1
            38   36  37 2
            39   37  38 1
            40   38  39 2
            41   34  39 1

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KEGG   DRUG: Fosamprenavir sodium
Entry
D03837                      Drug                                   
Name
Fosamprenavir sodium (USAN)
Formula
C25H34N3O9PS. 2Na
Exact mass
629.1549
Mol weight
629.5705
Structure
Simcomp
Class
Antiviral
 DG03107  Anti-HIV agent
  DG01647  HIV protease inhibitor
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Metabolizing enzyme inhibitor
 DG02852  CYP3A/CYP3A4 inhibitor
  DG01522  CYP3A4 inhibitor
Remark
ATC code: J05AE07
Chemical structure group: DG00656
Product (DG00656): D03835<US>
Efficacy
Antiviral, HIV protease inhibitor
Comment
Active form of prodrug: Amprenavir [DR:D00894]
Target
HIV protease [KO:K22599]
  Pathway
ko03230  Viral genome structure
ko03250  Viral life cycle - HIV-1
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
CYP inhibition: CYP3A4 [HSA:1576]
Structure map
map07053  Anti-HIV agents
map07218  HIV protease inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 J ANTIINFECTIVES FOR SYSTEMIC USE
  J05 ANTIVIRALS FOR SYSTEMIC USE
   J05A DIRECT ACTING ANTIVIRALS
    J05AE Protease inhibitors
     J05AE07 Fosamprenavir
      D03837  Fosamprenavir sodium (USAN)
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
     D03837  Fosamprenavir sodium
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
     D03837  Fosamprenavir sodium
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
     D03837  Fosamprenavir sodium
Antimicrobials [BR:br08307]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    D03837  Fosamprenavir sodium (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03837
Drug groups [BR:br08330]
 Antiviral
  DG03107  Anti-HIV agent
   DG01647  HIV protease inhibitor
    DG00656  Fosamprenavir
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00656  Fosamprenavir
 Metabolizing enzyme inhibitor
  DG02852  CYP3A/CYP3A4 inhibitor
   DG01522  CYP3A4 inhibitor
    DG00656  Fosamprenavir
Antimicrobials abbreviations [BR:br08327]
 Antivirals
  Polyprotein cleavage inhibitor
   HIV protease inhibitor
    DG00656  Fosamprenavir
Prodrugs [br08324.html]
 DG00656
Other DBs
CAS: 226700-80-7
PubChem: 17397923
LigandBox: D03837
LinkDB
KCF data

ATOM        41
            1   Z   Na   17.7733  -24.9426 #+
            2   Z   Na   11.5601  -24.5153 #+
            3   N1c N    18.9700  -21.0000
            4   C1b C    17.8500  -20.3000
            5   S4a S    20.5100  -20.3000
            6   C1c C    16.6600  -21.0000
            7   C8y C    21.9100  -21.0000
            8   C1c C    15.4700  -20.3000
            9   N1b N    14.3500  -21.0000
            10  C7a C    13.1600  -20.3000
            11  O7a O    11.9700  -21.0000
            12  O6a O    13.1600  -18.9700
            13  C1y C    10.7800  -20.3700
            14  C8x C    21.9100  -22.4000
            15  C8x C    23.1000  -23.0300
            16  C8y C    24.2200  -22.4000
            17  C8x C    24.2200  -21.0000
            18  C8x C    23.1000  -20.3000
            19  N1a N    25.4800  -23.1000
            20  O2b O    16.6600  -23.0300
            21  P1b P    15.4700  -23.8000
            22  O1c O    13.9300  -24.5700 #-
            23  O3c O    19.5300  -19.3900
            24  O3c O    21.4200  -19.3900
            25  O1c O    16.1700  -24.9900 #-
            26  O1c O    14.7700  -22.6100
            27  C1x C    10.7800  -19.0400
            28  C1x C     9.5200  -20.7900
            29  C1x C     8.6800  -19.7400
            30  O2x O     9.5200  -18.6200
            31  C1b C    18.9700  -22.4000
            32  C1c C    20.1600  -23.1700
            33  C1a C    21.4200  -22.4700
            34  C1a C    20.1600  -24.5000
            35  C1b C    15.4700  -18.9000
            36  C8y C    16.6600  -18.2000
            37  C8x C    17.9200  -18.9000
            38  C8x C    19.1100  -18.1300
            39  C8x C    19.1100  -16.7300
            40  C8x C    17.8500  -16.0300
            41  C8x C    16.6600  -16.8000
BOND        41
            1     3   4 1
            2     3   5 1
            3     4   6 1
            4     5   7 1
            5     6   8 1
            6     8   9 1
            7     9  10 1
            8    10  11 1
            9    10  12 2
            10   13  11 1 #Up
            11    7  14 2
            12   14  15 1
            13   15  16 2
            14   16  17 1
            15   17  18 2
            16    7  18 1
            17   16  19 1
            18    6  20 1 #Up
            19   20  21 1
            20   21  22 1
            21    5  23 2
            22    5  24 2
            23   21  25 1
            24   21  26 2
            25   13  27 1
            26   13  28 1
            27   28  29 1
            28   29  30 1
            29   27  30 1
            30    3  31 1
            31   31  32 1
            32   32  33 1
            33   32  34 1
            34    8  35 1 #Up
            35   35  36 1
            36   36  37 2
            37   37  38 1
            38   38  39 2
            39   39  40 1
            40   40  41 2
            41   36  41 1

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