KEGG   DRUG: Diltiazem
Entry
D07845                      Drug                                   

Name
Diltiazem (INN);
Surazem (TN)
Formula
C22H26N2O4S
Exact mass
414.1613
Mol weight
414.5178
Structure
Simcomp
Class
Cardiovascular agent
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
 DG01653  Antiarrhythmics
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Same as: C06958
ATC code: C05AE03 C08DB01
Chemical structure group: DG00331
Product (DG00331): D00616<JP/US>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
Comment
Benzothiazepine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
Other map
map04976  Bile secretion
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D07845  Diltiazem (INN)
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D07845  Diltiazem (INN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
     D07845  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
    D07845  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
     D07845  Diltiazem
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D07845  Diltiazem (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D07845
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
Other DBs
CAS: 42399-41-7
PubChem: 96024542
ChEBI: 101278
ChEMBL: CHEMBL1333019 CHEMBL23
DrugBank: DB00343
PDB-CCD: C9F[PDBj]
LigandBox: D07845
NIKKAJI: J16.566B
LinkDB
KCF data

ATOM        29
            1   C5x C    24.5700  -18.9700
            2   C1y C    23.7300  -17.8500
            3   C1y C    24.0800  -16.4500
            4   S2x S    25.3400  -15.8900
            5   N1y N    25.9700  -18.9000
            6   C8y C    26.6000  -16.5200
            7   C8y C    26.8800  -17.9200
            8   C8x C    28.2100  -18.3400
            9   C8x C    29.2600  -17.4300
            10  C8x C    28.9800  -16.0300
            11  C8x C    27.6500  -15.6100
            12  O5x O    23.8700  -20.1600
            13  C1b C    26.6700  -20.1600
            14  C8y C    23.0300  -15.5400
            15  C8x C    23.0300  -14.0700
            16  C8x C    21.8400  -13.3700
            17  C8y C    20.6500  -14.0700
            18  C8x C    20.6500  -15.5400
            19  C8x C    21.8400  -16.2400
            20  O2a O    19.3900  -13.4400
            21  C1a C    18.2000  -14.0700
            22  O7a O    22.3300  -18.1300
            23  C7a C    21.9100  -19.4600
            24  C1a C    20.5100  -19.7400
            25  O6a O    22.8200  -20.5100
            26  C1b C    28.0700  -20.0900
            27  N1c N    28.7700  -21.2800
            28  C1a C    30.1700  -21.3500
            29  C1a C    28.0000  -22.5400
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1

» Japanese version   » Back

KEGG   DRUG: Diltiazem hydrochloride
Entry
D00616                      Drug                                   

Name
Diltiazem hydrochloride (JP18/USP);
Cardizem (TN);
Cartia XT (TN);
Dilacor XR (TN);
Dilt-CD (TN)
Product
  Generic
DILTIAZEM HCI (HF Acquisition Co LLC), DILTIAZEM HCI (HF Acquisition Co LLC), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (A-S Medication Solutions), DILTIAZEM HYDROCHLORIDE (Accord Healthcare), DILTIAZEM HYDROCHLORIDE (Actavis Pharma), CARTIA (Actavis Pharma), TAZTIA (Actavis Pharma), MATZIM LA (Actavis Pharma), DILTIAZEM HYDROCHLORIDE (Akorn), DILTIAZEM HYDROCHLORIDE (Akorn), DILTIAZEM HYDROCHLORIDE (American Health Packaging), DILTIAZEM HYDROCHLORIDE (American Health Packaging), DILTIAZEM HYDROCHLORIDE (Apotex Corp.), DILTIAZEM HYDROCHLORIDE (Athenex Pharmaceutical Division), DILTIAZEM HYDROCHLORIDE (AvKARE), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), CARTIA (Bryant Ranch Prepack), CARTIA (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), DILTIAZEM HYDROCHLORIDE (Bryant Ranch Prepack), TIADYLT ER (Cadila Healthcare Limited), DILTIAZEM HYDROCHLORIDE (Cadila Healthcare Limited), DILTIAZEM HYDROCHLORIDE (Cardinal Health), DILTIAZEM HYDROCHLORIDE (Cardinal Health), DILTIAZEM HYDROCHLORIDE (Cardinal Health), DILTIAZEM HYDROCHLORIDE (Clinical Solutions Wholesale), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Denton Pharma), DILTIAZEM HYDROCHLORIDE (Edenbridge Pharmaceuticals LLC.), DILTIAZEM HYDROCHLORIDE (GLENMARK PHARMACEUTICALS), DILTIAZEM HYDROCHLORIDE (Golden State Medical Supply), DILTIAZEM HYDROCHLORIDE (Hospira), DILTIAZEM HYDROCHLORIDE (Ingenus Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (McKesson Corporation dba SKY Packaging), DILTIAZEM HYDROCHLORIDE (Medical Purchasing Solutions), DILTIAZEM HYDROCHLORIDE (Mylan Institutional), DILTIAZEM HYDROCHLORIDE (Mylan Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NCS HealthCare of KY), DILTIAZEM HYDROCHLORIDE (NCS HealthCare of KY), DILTIAZEM HYDROCHLORIDE (NCS HealthCare of KY), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceutical), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceutical), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (NuCare Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (OCEANSIDE PHARMACEUTICALS), DILTIAZEM HYDROCHLORIDE (Oceanside Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Oceanside Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Par Pharmaceutical), DILTIAZEM HYDROCHLORIDE (Preferred Pharmaceutials), DILTIAZEM HYDROCHLORIDE (Preferred Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Preferred Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Proficient Rx LP), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK), DILTIAZEM HYDROCHLORIDE (RPK Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Sun Pharmaceutical Industries), DILTIAZEM HYDROCHLORIDE (Sun Pharmaceutical Industries), DILTIAZEM HYDROCHLORIDE (Sun Pharmaceutical Industries), DILTIAZEM HYDROCHLORIDE (TWi Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (Teva Pharmaceuticals USA), DILTIAZEM HYDROCHLORIDE (West-Ward Pharmaceuticals Corp.), DILTIAZEM HYDROCHLORIDE (West-Ward Pharmaceuticals Corp.), TIADYLT ER (Zydus Pharmaceuticals (USA)), DILTIAZEM HYDROCHLORIDE (Zydus Pharmaceuticals (USA)), DILTIAZEM HYDROCHLORIDE EXTENDED RELEASE (direct rx), DILTIAZEM HYDROCHLORIDE (Oceanside Pharmaceuticals), DILTIAZEM HYDROCHLORIDE (REMEDYREPACK)
Formula
C22H26N2O4S. HCl
Exact mass
450.138
Mol weight
450.9788
Structure
Simcomp
Class
Cardiovascular agent
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
 DG01653  Antiarrhythmics
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
Therapeutic category: 2171
ATC code: C05AE03 C08DB01
Chemical structure group: DG00331
Product (DG00331): D00616<JP/US>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
  Disease
Hypertension [DS:H01633]
Angina [DS:H01632]
Comment
Benzodiazepine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D00616  Diltiazem hydrochloride (JP18/USP) <JP/US>
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D00616  Diltiazem hydrochloride (JP18/USP) <JP/US>
USP drug classification [BR:br08302]
 Cardiovascular Agents
  Antiarrhythmics
   Vaughn Williams-Class IV
    Diltiazem
     D00616  Diltiazem hydrochloride (JP18/USP)
  Calcium Channel Blocking Agents, Nondihydropyridines
   Diltiazem
    D00616  Diltiazem hydrochloride (JP18/USP)
Therapeutic category of drugs in Japan [BR:br08301]
 2  Agents affecting individual organs
  21  Cardiovascular agents
   217  Vasodilators
    2171  Coronary dilators
     D00616  Diltiazem hydrochloride (JP18/USP)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
     D00616  Diltiazem hydrochloride
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
    D00616  Diltiazem hydrochloride
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
     D00616  Diltiazem hydrochloride
Drug classes [BR:br08332]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   D00616  Diltiazem hydrochloride
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D00616  Diltiazem hydrochloride (JP18/USP) <JP/US>
Drugs listed in the Japanese Pharmacopoeia [BR:br08311]
 Chemicals
  D00616  Diltiazem hydrochloride
  D00616  Diltiazem hydrochloride extended-release capsules
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D00616
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
Other DBs
CAS: 33286-22-5
PubChem: 7847682
ChEBI: 645509
ChEMBL: CHEMBL1697
DrugBank: DB00343
LigandBox: D00616
NIKKAJI: J253.795H
LinkDB
KCF data

ATOM        30
            1   C5x C    26.2434  -16.0394
            2   C1y C    25.4013  -14.9298
            3   C1y C    25.7365  -13.5730
            4   S2x S    26.9975  -12.9949
            5   N1y N    27.6492  -16.0646
            6   C8y C    28.2511  -13.6172
            7   C8y C    28.5376  -14.9859
            8   C8x C    29.8688  -15.4230
            9   C8x C    30.9130  -14.4886
            10  C8x C    30.6266  -13.1199
            11  C8x C    29.2952  -12.6828
            12  O5x O    25.5217  -17.2390
            13  C1b C    28.3273  -17.2894
            14  C8y C    24.7294  -12.6046
            15  C8x C    24.7294  -11.2046
            16  C8x C    23.5170  -10.5046
            17  C8y C    22.3045  -11.2046
            18  C8x C    22.3045  -12.6046
            19  C8x C    23.5170  -13.3046
            20  O2a O    21.1094  -10.5143
            21  C1a C    19.9260  -11.1974
            22  O7a O    24.0425  -15.2100
            23  C7a C    23.6044  -16.5300
            24  C1a C    22.2214  -16.8149
            25  O6a O    24.5233  -17.5636
            26  C1b C    29.7498  -17.3149
            27  N1c N    30.4175  -18.5206
            28  C1a C    31.8500  -18.5456
            29  C1a C    29.6920  -19.7271
            30  X   Cl   24.6400  -19.5300
BOND        31
            1     3   4 1
            2     1   5 1
            3     4   6 1
            4     2   3 1
            5     5   7 1
            6     1   2 1
            7     6   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11   10  11 1
            12    6  11 2
            13    1  12 2
            14    5  13 1
            15   14  15 2
            16   15  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   14  19 1
            21    3  14 1 #Down
            22   17  20 1
            23   20  21 1
            24    2  22 1 #Down
            25   22  23 1
            26   23  24 1
            27   23  25 2
            28   13  26 1
            29   26  27 1
            30   27  28 1
            31   27  29 1

» Japanese version   » Back

KEGG   DRUG: Diltiazem malate
Entry
D03830                      Drug                                   

Name
Diltiazem malate (USAN);
Tiamate (TN)
Formula
C22H26N2O4S. C4H6O5
Exact mass
548.1829
Mol weight
548.6053
Structure
Simcomp
Class
Cardiovascular agent
 DG01575  Calcium channel blocker
  DG01496  Calcium channel L type blocker
 DG01653  Antiarrhythmics
Metabolizing enzyme substrate
 DG01633  CYP3A/CYP3A4 substrate
  DG02913  CYP3A4 substrate
Remark
ATC code: C05AE03 C08DB01
Chemical structure group: DG00331
Product (DG00331): D00616<JP/US>
Efficacy
Antiarrhythmic, Antihypertensive, Vasodilator (coronary), Calcium channel blocker
Comment
Benzothiazepine derivative
Target
CACNA1-L [HSA:775 776 778 779] [KO:K04850 K04851 K04853 K04857]
  Pathway
hsa04024  cAMP signaling pathway
hsa04260  Cardiac muscle contraction
hsa04261  Adrenergic signaling in cardiomyocytes
hsa04270  Vascular smooth muscle contraction
Metabolism
Enzyme: CYP3A4 [HSA:1576]
Interaction
Structure map
map07036  Calcium channel blocking drugs
map07037  Antiarrhythmic drugs
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C05 VASOPROTECTIVES
   C05A AGENTS FOR TREATMENT OF HEMORRHOIDS AND ANAL FISSURES FOR TOPICAL USE
    C05AE Muscle relaxants
     C05AE03 Diltiazem
      D03830  Diltiazem malate (USAN)
  C08 CALCIUM CHANNEL BLOCKERS
   C08D SELECTIVE CALCIUM CHANNEL BLOCKERS WITH DIRECT CARDIAC EFFECTS
    C08DB Benzothiazepine derivatives
     C08DB01 Diltiazem
      D03830  Diltiazem malate (USAN)
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
     D03830  Diltiazem malate
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
    D03830  Diltiazem malate
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
     D03830  Diltiazem malate
Target-based classification of drugs [BR:br08310]
 Ion channels
  Voltage-gated ion channels
   Calcium channels
    CACNA1-L
     D03830  Diltiazem malate (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D03830
Drug groups [BR:br08330]
 Cardiovascular agent
  DG01575  Calcium channel blocker
   DG01496  Calcium channel L type blocker
    DG00331  Diltiazem
  DG01653  Antiarrhythmics
   DG00331  Diltiazem
 Metabolizing enzyme substrate
  DG01633  CYP3A/CYP3A4 substrate
   DG02913  CYP3A4 substrate
    DG00331  Diltiazem
Other DBs
CAS: 144604-00-2
PubChem: 17397916
DrugBank: DB00343
LigandBox: D03830
NIKKAJI: J2.207.575F
LinkDB
KCF data

ATOM        38
            1   O6a O    34.0743  -12.2942
            2   C6a C    35.2673  -12.9960
            3   C1c C    36.4603  -12.2942
            4   C1b C    37.6533  -12.9960
            5   O1a O    36.4603  -10.8907
            6   C6a C    38.8463  -12.2942
            7   O6a O    40.0393  -12.9960
            8   O6a O    38.8463  -10.8907
            9   O6a O    35.2673  -14.3995
            10  C5x C    27.3293  -15.0813
            11  C1y C    26.4860  -13.9702
            12  C1y C    26.8217  -12.6115
            13  S2x S    28.0844  -12.0327
            14  N1y N    28.7370  -15.0366
            15  C8y C    29.3397  -12.6558
            16  C8y C    29.6266  -14.0264
            17  C8x C    30.9596  -14.4641
            18  C8x C    32.0052  -13.5284
            19  C8x C    31.7185  -12.1578
            20  C8x C    30.3852  -11.7201
            21  O5x O    26.6066  -16.2826
            22  C1b C    29.4160  -16.3330
            23  C8y C    25.8132  -11.6418
            24  C8x C    25.8132  -10.2399
            25  C8x C    24.5991   -9.5390
            26  C8y C    23.3850  -10.2399
            27  C8x C    23.3850  -11.6418
            28  C8x C    24.5991  -12.3428
            29  O2a O    22.1882   -9.5487
            30  C1a C    21.0032  -10.2327
            31  O7a O    25.1254  -14.2508
            32  C7a C    24.6867  -15.5726
            33  C1a C    23.3018  -15.8579
            34  O6a O    25.6068  -16.6076
            35  C1b C    30.8405  -16.2886
            36  N1c N    31.5091  -17.5659
            37  C1a C    32.9435  -17.5909
            38  C1a C    30.7826  -18.7741
BOND        39
            1     1   2 1
            2     2   3 1
            3     3   4 1
            4     3   5 1 #Up
            5     4   6 1
            6     6   7 1
            7     6   8 2
            8     2   9 2
            9    12  13 1
            10   10  14 1
            11   13  15 1
            12   11  12 1
            13   14  16 1
            14   10  11 1
            15   15  16 1
            16   16  17 2
            17   17  18 1
            18   18  19 2
            19   19  20 1
            20   15  20 2
            21   10  21 2
            22   14  22 1
            23   23  24 2
            24   24  25 1
            25   25  26 2
            26   26  27 1
            27   27  28 2
            28   23  28 1
            29   12  23 1 #Down
            30   26  29 1
            31   29  30 1
            32   11  31 1 #Down
            33   31  32 1
            34   32  33 1
            35   32  34 2
            36   22  35 1
            37   35  36 1
            38   36  37 1
            39   36  38 1

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