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
LEXIVA (ViiV Healthcare Company)
  Generic
FOSAMPRENAVIR CALCIUM (Mylan Pharmaceuticals), FOSAMPRENAVIR CALCIUM (Sun Pharmaceutical Industries)
Formula
C25H34N3O9PS. Ca
Exact mass
623.1379
Mol weight
623.67
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
585.1910
Mol weight
585.61
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
629.57
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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