KEGG   DRUG: Hydroxyzine
Entry
D08054                      Drug                                   
Name
Hydroxyzine (INN);
Marex (TN)
Formula
C21H27ClN2O2
Exact mass
374.1761
Mol weight
374.9043
Structure
Simcomp
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Remark
Same as: C07045
ATC code: N05BB01
Chemical structure group: DG00912
Product (DG00912): D00672<JP/US> D01096<JP/US>
Efficacy
Tranquilizer, H1 receptor antagonist
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07030  Anxiolytics
map07032  Hypnotics
map07212  Histamine H1 receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05B ANXIOLYTICS
    N05BB Diphenylmethane derivatives
     N05BB01 Hydroxyzine
      D08054  Hydroxyzine (INN)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
     D08054  Hydroxyzine
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D08054  Hydroxyzine (INN)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
Other DBs
CAS: 68-88-2
PubChem: 96024747
ChEBI: 5818
LigandBox: D08054
NIKKAJI: J4.860G
LinkDB
KCF data

ATOM        26
            1   C8x C    21.0700  -18.2700
            2   C8y C    21.0700  -19.6700
            3   C8x C    22.2600  -20.3700
            4   C8x C    23.5200  -19.6700
            5   C8y C    23.5200  -18.2700
            6   C8x C    22.2600  -17.5700
            7   C8x C    25.9000  -19.6700
            8   C8y C    25.9000  -18.2700
            9   C1c C    24.7100  -17.5700
            10  N1y N    24.7100  -16.1700
            11  C1x C    25.9000  -15.4700
            12  C1x C    25.9000  -14.0700
            13  N1y N    24.7100  -13.3700
            14  C1x C    23.5200  -14.0700
            15  C1x C    23.5200  -15.4700
            16  C8x C    27.1600  -20.3700
            17  C8x C    28.3500  -19.6700
            18  C8x C    28.3500  -18.2700
            19  C8x C    27.1600  -17.5700
            20  X   Cl   19.8800  -20.3700
            21  C1b C    24.7100  -11.9700
            22  C1b C    25.9000  -11.2700
            23  O2a O    27.0900  -11.9700
            24  C1b C    28.2800  -11.2700
            25  C1b C    29.4700  -11.9700
            26  O1a O    30.6600  -11.2700
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1

» Japanese version   » Back

KEGG   DRUG: Hydroxyzine hydrochloride
Entry
D00672                      Drug                                   
Name
Hydroxyzine hydrochloride (JP18/USP);
Hydroxyzine dihydrochloride;
Atarax (TN);
Vistaril (TN)
Product
  Generic
HYDROXYZINE (General Injectables & Vaccines), HYDROXYZINE (Henry Schein), HYDROXYZINE (Major Pharmaceuticals), HYDROXYZINE HCL (Advanced Rx Pharmacy of Tennessee), HYDROXYZINE HCL (DIRECT RX), HYDROXYZINE HYDROCHLORIDE (A-S Medication Solutions), HYDROXYZINE HYDROCHLORIDE (A-S Medication Solutions), HYDROXYZINE HYDROCHLORIDE (ATLANTIC BIOLOGICALS CORP.), HYDROXYZINE HYDROCHLORIDE (American Health Packaging), HYDROXYZINE HYDROCHLORIDE (American Regent), HYDROXYZINE HYDROCHLORIDE (Amneal Pharmaceuticals LLC), HYDROXYZINE HYDROCHLORIDE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE HYDROCHLORIDE (Aurobindo Pharma Limited), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Bryant Ranch Prepack), HYDROXYZINE HYDROCHLORIDE (Camber Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (Cardinal Health 107), HYDROXYZINE HYDROCHLORIDE (Chartwell RX), HYDROXYZINE HYDROCHLORIDE (Denton Pharma), HYDROXYZINE HYDROCHLORIDE (Denton Pharma), HYDROXYZINE HYDROCHLORIDE (Direct Rx), HYDROXYZINE HYDROCHLORIDE (Epic Pharma), HYDROXYZINE HYDROCHLORIDE (Henry Schein), HYDROXYZINE HYDROCHLORIDE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (KVK-Tech), HYDROXYZINE HYDROCHLORIDE (Lannett Company), HYDROXYZINE HYDROCHLORIDE (Major Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (McKesson Corporation dba SKY Packaging), HYDROXYZINE HYDROCHLORIDE (NCS HealthCare of KY), HYDROXYZINE HYDROCHLORIDE (Northstar RxLLC), HYDROXYZINE HYDROCHLORIDE (Northwind Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (Northwind Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (NuCare Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (NuCare Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (NuCare Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (NuCare Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (PD-Rx Pharmaceuticals), HYDROXYZINE HYDROCHLORIDE (Preferred Pharmaceuticals Incl), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Proficient Rx LP), HYDROXYZINE HYDROCHLORIDE (Quality Care Products), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (REMEDYREPACK), HYDROXYZINE HYDROCHLORIDE (RedPharm Drug), HYDROXYZINE HYDROCHLORIDE (St Mary's Medical Park Pharmacy), HYDROXYZINE HYDROCHLORIDE (Teva Pharmaceuticals USA)
Formula
C21H27ClN2O2. 2HCl
Exact mass
446.1295
Mol weight
447.8262
Structure
Simcomp
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Remark
Therapeutic category: 1179
ATC code: N05BB01
Chemical structure group: DG00912
Product (DG00912): D00672<JP/US> D01096<JP/US>
Efficacy
Antianxiety, Minor tranquilizer, H1 receptor antagonist
  Disease
Atopic dermatitis [DS:H01358]
Contact dermatitis [DS:H01357]
Comment
In vitro studies suggested a role for CYP3A4 and CYP3A5 in the metabolism of Hydroxyzine.
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07030  Anxiolytics
map07032  Hypnotics
map07212  Histamine H1 receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05B ANXIOLYTICS
    N05BB Diphenylmethane derivatives
     N05BB01 Hydroxyzine
      D00672  Hydroxyzine hydrochloride (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Antiemetics
  Antiemetics, Other
   Hydroxyzine
    D00672  Hydroxyzine hydrochloride (JP18/USP)
 Anxiolytics
  Anxiolytics, Other
   Hydroxyzine
    D00672  Hydroxyzine hydrochloride (JP18/USP)
 Respiratory Tract/Pulmonary Agents
  Antihistamines
   Histamine (H1) Receptor Antagonists, Sedating
    Hydroxyzine
     D00672  Hydroxyzine hydrochloride (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1179  Others
     D00672  Hydroxyzine hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
     D00672  Hydroxyzine hydrochloride
Drug classes [BR:br08332]
 Anti-allergic agent
  DG01482  Histamine receptor H1 antagonist
   D00672  Hydroxyzine hydrochloride
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D00672  Hydroxyzine hydrochloride (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00672  Hydroxyzine hydrochloride
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
Other DBs
CAS: 2192-20-3
PubChem: 7847738
ChEBI: 5819
LigandBox: D00672
NIKKAJI: J300.838J
LinkDB
KCF data

ATOM        28
            1   C8x C     8.6800  -18.1300
            2   C8y C     8.6800  -19.5300
            3   C8x C     9.8924  -20.2300
            4   C8x C    11.1049  -19.5300
            5   C8y C    11.1049  -18.1300
            6   C8x C     9.8924  -17.4300
            7   C8x C    13.5297  -19.5300
            8   C8y C    13.5297  -18.1300
            9   C1c C    12.3173  -17.4300
            10  N1y N    12.3173  -16.0300
            11  C1x C    13.5318  -15.3288
            12  C1x C    13.5318  -13.9288
            13  N1y N    12.3193  -13.2288
            14  C1x C    11.1049  -13.9300
            15  C1x C    11.1049  -15.3300
            16  C8x C    14.7422  -20.2300
            17  C8x C    15.9546  -19.5300
            18  C8x C    15.9546  -18.1300
            19  C8x C    14.7422  -17.4300
            20  X   Cl    7.4676  -20.2300
            21  C1b C    12.3193  -11.8300
            22  C1b C    13.5323  -11.1297
            23  O2a O    14.7280  -11.8202
            24  C1b C    15.9152  -11.1349
            25  C1b C    17.1065  -11.8229
            26  O1a O    18.2960  -11.1362
            27  X   Cl   17.8500  -15.4000
            28  X   Cl   17.8500  -15.4000
BOND        28
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     7   8 1
            8     8   9 1
            9     5   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14   13  14 1
            15   14  15 1
            16   10  15 1
            17    7  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21    8  19 2
            22    2  20 1
            23   13  21 1
            24   21  22 1
            25   22  23 1
            26   23  24 1
            27   24  25 1
            28   25  26 1
BRACKET     1    16.2400  -16.2400   16.2400  -14.6300
            1    18.6900  -14.6300   18.6900  -16.2400
            1  2
 ORIGINAL  1   27
 REPEAT    1   28

» Japanese version   » Back

KEGG   DRUG: Hydroxyzine pamoate
Entry
D01096                      Drug                                   
Name
Hydroxyzine pamoate (JP18/USP);
Atarax-P (TN);
Vistaril pamoate (TN)
Product
VISTARIL (Pfizer Laboratories Div Pfizer), VISTARIL (REMEDYREPACK)
  Generic
HYDROXYZINE PAMOATE (A-S Medication Solutions), HYDROXYZINE PAMOATE (A-S Medication Solutions), HYDROXYZINE PAMOATE (A-S Medication Solutions), HYDROXYZINE PAMOATE (American Health Packaging), HYDROXYZINE PAMOATE (American Health Packaging), HYDROXYZINE PAMOATE (Amneal Pharmaceuticals of New York LLC), HYDROXYZINE PAMOATE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE PAMOATE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE PAMOATE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE PAMOATE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE PAMOATE (Aphena Pharma Solutions - Tennessee), HYDROXYZINE PAMOATE (AvPAK), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Bryant Ranch Prepack), HYDROXYZINE PAMOATE (Cardinal Health 107), HYDROXYZINE PAMOATE (Cardinal Health 107), HYDROXYZINE PAMOATE (Clinical Solutions Wholsesale), HYDROXYZINE PAMOATE (Denton Pharma), HYDROXYZINE PAMOATE (DirectRx), HYDROXYZINE PAMOATE (Direct_Rx), HYDROXYZINE PAMOATE (Direct_Rx), HYDROXYZINE PAMOATE (Direct_Rx), HYDROXYZINE PAMOATE (Eon Labs), HYDROXYZINE PAMOATE (Greenstone LLC), HYDROXYZINE PAMOATE (Heritage Pharmaceuticals Inc. d/b/a Avet Pharmaceuticals), HYDROXYZINE PAMOATE (Major Pharmaceuticals), HYDROXYZINE PAMOATE (NCS HealthCare of KY), HYDROXYZINE PAMOATE (NCS HealthCare of KY), HYDROXYZINE PAMOATE (NuCare Pharmaceuticals), HYDROXYZINE PAMOATE (PD-Rx Pharmaceuticals), HYDROXYZINE PAMOATE (PD-Rx Pharmaceuticals), HYDROXYZINE PAMOATE (Pharmasource Meds), HYDROXYZINE PAMOATE (Preferred Pharmaceuticals), HYDROXYZINE PAMOATE (Preferred Pharmaceuticals), HYDROXYZINE PAMOATE (Preferred Pharmaceuticals), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Proficient Rx LP), HYDROXYZINE PAMOATE (Quality Care Products), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (REMEDYREPACK), HYDROXYZINE PAMOATE (RedPharm Drug), HYDROXYZINE PAMOATE (Teva Pharmaceuticals USA)
Formula
C23H16O6. C21H27ClN2O2
Exact mass
762.2708
Mol weight
763.2738
Structure
Class
Anti-allergic agent
 DG01557  Histamine receptor antagonist
  DG01482  Histamine receptor H1 antagonist
Dermatological agent
 DG03243  Atopic dermatitis agent
Remark
Therapeutic category: 1179
ATC code: N05BB01
Chemical structure group: DG00912
Product (DG00912): D00672<JP/US> D01096<JP/US>
Efficacy
Antianxiety, Minor tranquilizer, H1 receptor antagonist
  Disease
Atopic dermatitis [DS:H01358]
Contact dermatitis [DS:H01357]
Comment
In vitro studies suggested a role for CYP3A4 and CYP3A5 in the metabolism of Hydroxyzine.
Target
HRH1 [HSA:3269] [KO:K04149]
  Pathway
hsa04020  Calcium signaling pathway
hsa04080  Neuroactive ligand-receptor interaction
Interaction
Structure map
map07030  Anxiolytics
map07032  Hypnotics
map07212  Histamine H1 receptor antagonists
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 N NERVOUS SYSTEM
  N05 PSYCHOLEPTICS
   N05B ANXIOLYTICS
    N05BB Diphenylmethane derivatives
     N05BB01 Hydroxyzine
      D01096  Hydroxyzine pamoate (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Anxiolytics
  Anxiolytics, Other
   Hydroxyzine
    D01096  Hydroxyzine pamoate (JP18/USP)
 Respiratory Tract/Pulmonary Agents
  Antihistamines
   Histamine (H1) Receptor Antagonists, Sedating
    Hydroxyzine
     D01096  Hydroxyzine pamoate (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 1  Agents affecting nervous system and sensory organs
  11  Agents affecting central nervous system
   117  Psychotropics
    1179  Others
     D01096  Hydroxyzine pamoate (JP18/USP)
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
     D01096  Hydroxyzine pamoate
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D01096  Hydroxyzine pamoate
Drug classes [BR:br08332]
 Anti-allergic agent
  DG01482  Histamine receptor H1 antagonist
   D01096  Hydroxyzine pamoate
 Dermatological agent
  DG03243  Atopic dermatitis agent
   D01096  Hydroxyzine pamoate
Target-based classification of drugs [BR:br08310]
 G Protein-coupled receptors
  Rhodopsin family
   Histamine
    HRH1
     D01096  Hydroxyzine pamoate (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D01096  Hydroxyzine pamoate
Drug groups [BR:br08330]
 Anti-allergic agent
  DG01557  Histamine receptor antagonist
   DG01482  Histamine receptor H1 antagonist
    DG00912  Hydroxyzine
Other DBs
CAS: 10246-75-0
PubChem: 7848159
ChEBI: 31680
LigandBox: D01096
NIKKAJI: J244.763K J434.594K
LinkDB
KCF data

ATOM        55
            1   C8x C    33.9216  -16.0049
            2   C8x C    33.9216  -17.3788
            3   C8x C    35.1113  -18.0656
            4   C8x C    36.3012  -17.3788
            5   C8y C    36.3012  -16.0049
            6   C8y C    35.1113  -15.3180
            7   C8y C    37.4909  -15.3180
            8   C8y C    37.4909  -13.9441
            9   C8y C    36.3012  -13.2573
            10  C8x C    35.1113  -13.9441
            11  C1b C    39.3696  -16.1435
            12  C8y C    40.9559  -15.3280
            13  C8y C    42.1205  -16.0004
            14  C8y C    43.3103  -15.3134
            15  C8x C    43.3103  -13.9396
            16  C8y C    42.1456  -13.2672
            17  C8y C    40.9558  -13.9542
            18  C8x C    42.1205  -17.3742
            19  C8x C    43.3103  -18.0610
            20  C8x C    44.5000  -17.3741
            21  C8x C    44.5000  -16.0003
            22  C6a C    36.3012  -11.8836
            23  O6a O    37.5094  -11.1859
            24  O6a O    35.1299  -11.2073
            25  C6a C    42.1454  -11.8835
            26  O6a O    40.9699  -11.2050
            27  O6a O    43.3494  -11.1881
            28  O1a O    38.6826  -13.2561
            29  O1a O    39.7409  -13.2527
            30  C8x C    22.7711  -15.9341
            31  C8y C    22.7711  -17.3375
            32  C8x C    23.9865  -18.0392
            33  C8x C    25.2019  -17.3375
            34  C8y C    25.2019  -15.9341
            35  C8x C    23.9865  -15.2324
            36  C8x C    27.6326  -17.3375
            37  C8y C    27.6326  -15.9341
            38  C1c C    26.4173  -15.2324
            39  N1y N    26.4173  -13.8290
            40  C1x C    27.6347  -13.1261
            41  C1x C    27.6347  -11.7227
            42  N1y N    26.4193  -11.0210
            43  C1x C    25.2019  -11.7239
            44  C1x C    25.2019  -13.1273
            45  C8x C    28.8481  -18.0392
            46  C8x C    30.0634  -17.3375
            47  C8x C    30.0634  -15.9341
            48  C8x C    28.8481  -15.2324
            49  X   Cl   21.5558  -18.0392
            50  C1b C    26.4193   -9.6188
            51  C1b C    27.6352   -8.9168
            52  O2a O    28.8338   -9.6089
            53  C1b C    30.0239   -8.9220
            54  C1b C    31.2181   -9.6117
            55  O1a O    32.4105   -8.9233
BOND        60
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     5   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    6  10 1
            12    7  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 2
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   12  17 2
            20   13  18 1
            21   18  19 2
            22   19  20 1
            23   20  21 2
            24   14  21 1
            25    9  22 1
            26   22  23 2
            27   22  24 1
            28   16  25 1
            29   25  26 2
            30   25  27 1
            31    8  28 1
            32   17  29 1
            33   30  31 2
            34   31  32 1
            35   32  33 2
            36   33  34 1
            37   34  35 2
            38   30  35 1
            39   36  37 1
            40   37  38 1
            41   34  38 1
            42   38  39 1
            43   39  40 1
            44   40  41 1
            45   41  42 1
            46   42  43 1
            47   43  44 1
            48   39  44 1
            49   36  45 2
            50   45  46 1
            51   46  47 2
            52   47  48 1
            53   37  48 2
            54   31  49 1
            55   42  50 1
            56   50  51 1
            57   51  52 1
            58   52  53 1
            59   53  54 1
            60   54  55 1

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