af-ligands.cif

data_00S
#
_ligand.id               00S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(aminomethyl)benzenec.."
#
data_010
#
_ligand.id               010
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "phenylmethanol"
#
data_017
#
_ligand.id               017
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,3AS,6AR)-HEXAHYDROF.."
#
data_01A
#
_ligand.id               01A
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1     .
2  C      .
3  O2     .
4  "C1'"  .
5  C2     .
6  C3     .
7  C4     .
8  C5     .
9  C6     .
10 CL4A   .
#
data_01K
#
_ligand.id               01K
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative+lysine"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N59    N6A
2  C58    C6A
3  N57    N1A
4  C56    C2A
5  N55    N3A
6  C54    C4A
7  C53    C5A
8  N52    N7A
9  C51    C8A
10 N50    N9A
11 C49    C1B    
12 O60    O4B
13 C47    C2B
14 O48    O2B
15 C41    C3B
16 O42    O3B
17 P43    P3B
18 O46    O9A
19 O45    O8A
20 O44    O7A
21 C40    C4B
22 C39    C5B
23 O38    O5B
24 P2     P1A
25 O1     O1A
26 O37    O2A
27 O3     O3A
28 P4     P2A
29 O35    O5A
30 O36    O4A
31 O5     O6A
32 C6     CCP
33 C7     CBP
34 C8     CDP
35 C9     CEP 
36 C10    CAP
37 O11    OAP
38 C12    C9P
39 O34    O9P
40 N13    N8P
41 C14    C7P
42 C15    C6P
43 C16    C5P
44 O33    O5P
45 N17    N4P
46 C18    C3P
47 C19    C2P
48 S20    S1P
49 C21    .
50 C22    .
51 O32    .
52 NZ     .
53 CE     .
54 CD     .
55 CG     .
56 CB     .
57 CA     .
58 C      .
59 O      .
60 N64    .
61 N      .
62 C61    .
63 O62    .
64 C63    .
#
data_03S
#
_ligand.id               03S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "methanesulfonicacid"
#
data_04A
#
_ligand.id               04A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N'-[sulfanediylbis(et.."
#
data_04J
#
_ligand.id               04J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Aminopterin"
#
data_05W
#
_ligand.id               05W
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,4S)-4-azanyl-2,6.."
#
data_06U
#
_ligand.id               06U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-ethyl-5-{(3R)-3-[3-me.."
#
data_07D
#
_ligand.id               07D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-ethyl-5-{(3R)-3-[3-me.."
#
data_083
#
_ligand.id               083
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4,6-dimethyl-N'-(3-pyri.."
#
data_08T
#
_ligand.id               08T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4,6-dimethyl-N'-(3-pyri.."
#
data_093
#
_ligand.id               093
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(5-(4-CHLORO-3-(2-HYD.."
#
data_09L
#
_ligand.id               09L
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(3-{[4-(cyclopropylca.."
#
data_09O
#
_ligand.id               09O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(pyridin-3-yl)-1,4-di.."
#
data_09P
#
_ligand.id               09P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(5-ethoxypyridin-3-yl.."
#
data_09Q
#
_ligand.id               09Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(5-phenylpyridin-3-yl.."
#
data_09R
#
_ligand.id               09R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(6-bromopyridin-3-yl).."
#
data_09S
#
_ligand.id               09S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(6-bromo-5-ethoxypyri.."
#
data_09T
#
_ligand.id               09T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(3,4-dichlorobenzyl)-.."
#
data_0ET
#
_ligand.id               0ET
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      'COA derivative inhibitor'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1X C1B
2  C2X C2B
3  O2X O2B
4  C3X C3B
5  C4X C4B
6  O4X O4B
7  O3X O3B
8  P3X P3B
9  C5X C5B
10 O5X O5B
11 O2A O1A
12 O1A O2A
13 O4A O5A
14 O5A O4A
15 C12 CCP
16 C11 CBP
17 C14 CDP
18 C13 CEP
19 C10 CAP
20 O10 OAP
21 C9  C9P
22 O9  O9P
23 N8  N8P
24 C7  C7P
25 C6  C6P
26 C5  C5P
27 O5  O5P
28 N4  N4P
29 C3  C3P
30 C2  C2P
31 S1  S1P
32 CP  .
33 C1M .
34 O1M .
35 C2M .
36 C3M .
37 C4M .
38 C5M .
39 C6M .
40 C7M .
41 C8M .
42 C9M .
43 CAM .
#
data_0FQ
#
_ligand.id               0FQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "phenacylcoenzymeA"
#
data_0FX
#
_ligand.id               0FX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "dTDP-4-amino-4,6-dideox.."
#
data_0HG
#
_ligand.id               0HG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9 N1  N2
10 CA1 CA2
11 CB1 CB2
12 SG  SG2
13 C1  C2 
14 O1  O2
15 N2  N3
16 CA2 CA3
17 C8  C3
18 O2  O31
19 OXT1 O32
20 C2  .
21 C6  .
22 C7  .
23 C11 .
24 C5  .
25 C4  .
26 BR  .
26 C3  .
#
data_0HH
#
_ligand.id               0HH
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  N1  N2
10 CA1 CA2
11 CB1 CB2
12 SG  SG2
13 C1  C2 
14 O1  O2
15 N2  N3
16 CA2 CA3
17 CC  C3
18 O2  O31
19 OXT1 O32
20 C11 .
21 C9  .
22 C2  .
23 C3  .
24 C4  .
25 C5  .
26 C6  .
27 C7  .
28 C8  .
#
data_0HK
#
_ligand.id               0HK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2R,4S,5S,7S)-7-{[hy.."
#
data_0J9
#
_ligand.id               0J9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-tert-butyl-3-(naphtha.."
#
data_0JC
#
_ligand.id               0JC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Di-mu-iodobis(ethylened.."
#
data_0JN
#
_ligand.id               0JN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-tert-butyl-3-(naphtha.."
#
data_0JO
#
_ligand.id               0JO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[(E)-{3-hydroxy-2-me.."
#
data_0JY
#
_ligand.id               0JY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-methyl-L-leucine"
#
data_0KX
#
_ligand.id               0KX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxy-5'-O-[(R)-hydr.."
#
data_0LI
#
_ligand.id               0LI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(imidazo[1,2-b]pyrida.."
#
data_0O2
#
_ligand.id               0O2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_0QE
#
_ligand.id               0QE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "chloromethane"
#
data_0T3
#
_ligand.id               0T3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(5R)-5,6,7,8-tetrahy.."
#
data_0TR
#
_ligand.id               0TR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXYCYCLOHEPTA-2,4.."
#
data_0UM
#
_ligand.id               0UM
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CBC "C1'"
2  CBA "C2'"
3  OAG "O2'"
4  CAZ "C3'"
5  OAF "O3'"
6  OAS "O4'"
7  CBB "C4'"
8  CAN "C5'"
9  CAY SD
10 NAR CE
11 CAM CG
12 CAK .
13 CAJ .
14 CAA .
#
data_0V5
#
_ligand.id               0V5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(phosphonooxy)pr.."
#
data_0VJ
#
_ligand.id               0VJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-hydroxy-3-(4-methoxyb.."
#
data_0WD
#
_ligand.id               0WD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "P2'"  .
2  OP1    .
3  OP2    .
4  OP3    .
5  O3P    O3
6  O5M    O5D
7  C5M    C5D
8  C4M    C4D
9  C3M    C3D
10 O3M    O3D
11 C2M    C2D
12 O2M    O2D
13 O4M    O4D
14 C1M    C1D
#
data_0WE
#
_ligand.id               0WE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-methyl-N-[(3-methyl-1.."
#

data_0XU
#
_ligand.id               0XU
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CD    SD
3  NE    CE
#
data_0Y0
#
_ligand.id               0Y0
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_0Y1
#
_ligand.id               0Y1
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CAD    "C1'"
2  CAC    "C2'"
3  OAI    "O2'"
4  CAB    "C3'"
5  OAH    "O3'"
6  CAA    "C4'"
7  OAE    "O4'"
8  CAF    "C5'"
9  NAR    SD
10 CAS    CG
11 CAZ    CE
12 CBA    .
13 CBB    .
14 CBC    .
15 CBG    .
16 CBH    .
17 CBI    .
18 CBJ    .
19 CBD    .
20 NBE    .
21 CBF    .
#
data_0Y2
#
_ligand.id               0Y2
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CAD    "C1'"
2  CAC    "C2'"
3  OAI    "O2'"
4  CAB    "C3'"
5  OAH    "O3'"
6  CAA    "C4'"
7  OAE    "O4'"
8  CAF    "C5'"
9  NAR    SD
10 CAS    CG
11 CAZ    CE
12 CBA    .
13 CBB    .
14 CBC    .
15 CBG    .
16 CBH    .
17 CBI    .
18 CBJ    .
19 CBD    .
20 S1E    .
21 CBF    .
#
data_0YR
#
_ligand.id               0YR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R,4R)-N,2,3,4,5-pe.."
#
data_112
#
_ligand.id               112
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIOPHOSPHORICACIDO-((A.."
#
data_118
#
_ligand.id               118
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAPHENYLANTIMONIUMION"
#
data_11D
#
_ligand.id               11D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "11-({[5-(dimethylamino).."
#
data_12V
#
_ligand.id               12V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_137
#
_ligand.id               137
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(O-CARBOXY-PHENYLAMIN.."
#
data_13D
#
_ligand.id               13D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-DIAMINOPROPANE"
#
data_13P
#
_ligand.id               13P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-DIHYDROXYACETONEPHO.."
#
data_13X
#
_ligand.id               13X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzene-1,3,5-triol"
#
data_140
#
_ligand.id               140
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-PALMITOYLGLYCINE"
#
data_144
#
_ligand.id               144
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIS-HYDROXYMETHYL-METH.."
#
data_152
#
_ligand.id               152
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARNITINE"
#
data_15P
#
_ligand.id               15P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "POLYETHYLENEGLYCOL(N=34)"
#
data_16A
#
_ligand.id               16A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CETYL-TRIMETHYL-AMMONIUM"
#
data_16D
#
_ligand.id               16D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXANE-1,6-DIAMINE"
#
data_173
#
_ligand.id               173
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZOYL-FORMICACID"
#
data_17C
#
_ligand.id               17C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_17F
#
_ligand.id               17F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-[(S)-({(2R)-2,3-bis[(.."
#
data_18W
#
_ligand.id               18W
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Oxidised Dipyrromethane, inactive enzyme state'
_ligand.name             "Oxidised Dipyrromethane"
#
data_198
#
_ligand.id               198
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "R-BICALUTAMIDE"
#
data_19G
#
_ligand.id               19G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[3-(4-chloro-3,5-dime.."
#
data_19Y
#
_ligand.id               19Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-ethyl-4-methoxy-2-(py.."
#
data_1AL
#
_ligand.id               1AL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ALLANTOATEION"
#
data_1AQ
#
_ligand.id               1AQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,7R,8aR)-2-{(2S)-2-(.."
#
data_1AZ
#
_ligand.id               1AZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(3,4-dichlorobenzyl)-.."
#
data_1B0
#
_ligand.id               1B0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-METHYL-NALPHA-[(2-MET.."
#
data_1BO
#
_ligand.id               1BO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-BUTANOL"
#
data_1C4
#
_ligand.id               1C4
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-substrate analog" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  O4A O5A
4  O5A O4A
5  C8  .
6  C7  .
7  O7  .
8  N2  .
9  CA  .
10 C   .
11 O   .
12 OXT .
13 CB  .
14 CG  .
15 CD  .
16 OE1 .
17 OE2 .
#
data_1CA
#
_ligand.id               1CA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DESOXYCORTICOSTERONE"
#
data_1CE
#
_ligand.id               1CE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1H-tetrazol-5-ylmeth.."
#
data_1CL
#
_ligand.id               1CL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(8)-S(7)CLUSTER,OXIDI.."
#
data_1CV
#
_ligand.id               1CV
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "P3'" P3B
7  "C4'" C4B
8  "O4'" O4B
9  "C5'" C5B
10 "O5'" O5B
11 O2A O1A
12 O1A O2A
13 C12 CCP
14 C11 CBP
15 C14 CDP
16 C13 CEP
17 C10 CAP
18 O10 OAP
19 C1  .
20 S2  .
21 C2  .
22 C3  .
23 C6  .
24 O7  .
25 C4  .
26 C5  .
27 O3  .
28 O4  .
#
data_1CY
#
_ligand.id               1CY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(4-chlorophenyl)-6,6-.."
#
data_1CZ
#
_ligand.id               1CZ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "P3'" P3B
7  "C4'" C4B
8  "O4'" O4B
9  "C5'" C5B
10 "O5'" O5B
11 O2A O1A
12 O1A O2A
13 C12 CCP
14 C11 CBP
15 C14 CDP
16 C13 CEP
17 C10 CAP
18 O10 OAP
19 O7A O9A
20 O9A O7A
21 O4A O5A
22 O5A O4A 
23 C6  .
24 O7  .
25 C4  .
26 C5  .
27 O3  .
28 O4  .
29 C1  .
30 S1O .
31 C2  .
32 C3  .
#
data_1DG
#
_ligand.id               1DG
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N1     N1A
2  C2     C2A
3  N3     N3A
4  C4     C4A
5  C5     C5A
6  C6     C6A
7  N6     N6A
8  N7     N7A
9  C8     C8A
10 N9     N9A
11 CBY    C1B   
12 CBW    C2B   
13 OBH    O2B
14 PCB    .
15 OAK    .
16 OAL    .
17 OAE    .
18 CBS    C3B   
19 OAJ    O3B
20 OBG    O4B
21 CBV    C4B   
22 CAY    C5B
23 OBE    O5B
24 PCD    PA   
25 OAG    O1A
26 OAN    O2A
27 OBI    O3
28 PCC    PN   
29 OAM    O2N
30 OAF    O1N
31 "O5'"  O5D
32 "C5'"  C5D
33 "C4'"  C4D   
34 "O4'"  O4D
35 "C3'"  C3D   
36 "O3'"  O3D
37 "C2'"  C2D   
38 "O2'"  O2D
39 "C1'"  C1D   
40 NBZ    N1N
41 CAP    C6N
42 CAO    C5N
43 CAQ    C2N
44 CBL    C3N
45 CBJ    C7N
46 OAC    O7N
47 NAA    N7N
48 CBT    C4N
49 CBK    .
50 OAD    .
51 CBN    .
52 CAT    .
53 CAR    .
54 NAZ    .
55 CAS    .
56 CAU    .
#
data_1DF
#
_ligand.id               1DF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-hydroxy-3-methoxy-5-n.."
#
data_1E8
#
_ligand.id               1E8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-{(3R)-3-[4-amino-3-(4.."
#
data_1EM
#
_ligand.id               1EM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-HYDROXY-1-[(NONA.."
#
data_1F1
#
_ligand.id               1F1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-indole-6-carboxylica.."
#
data_1FL
#
_ligand.id               1FL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(2,4-DIFLUOROPHENYL)-.."
#
data_1FZ
#
_ligand.id               1FZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(R)-hydroxy{[(R)-.."
#
data_1GP
#
_ligand.id               1GP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SN-GLYCEROL-1-PHOSPHATE"
#
data_1HA
#
_ligand.id               1HA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PCG P3B
17 OAM O9A
18 OAN O7A
19 OAG O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PCH P1A
25 OAH O1A
26 OAO O2A
27 OBN O3A
28 PCI P2A
29 OAI O5A
30 OAP O4A
31 OBK O6A
32 CBD CCP
33 CCF CBP
34 CAB CDP
35 CAA CEP
36 CBZ CAP
37 OAK OAP
38 CBQ C9P
39 OAE O9P
40 NBI N8P
41 CAZ C7P
42 CBB C6P
43 CBP C5P
44 OAD O5P
45 NBH N4P
46 CAY C3P
47 CBA C2P
48 SBO S1P
49 CBR .
50 OAF .
51 CBU .
52 CAT .
53 CAW .
54 CBT .
55 OAJ .
56 CBW .
57 CAV .
58 CAR .
59 CAQ .
60 CAU .
61 CBV . 
#
data_1JO
#
_ligand.id               1JO
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  NE2 N2
10 CBD CA2
11 CAT CB2
12 SAW SG2
13 CBA C2 
14 OAE O2
15 NAU N3
16 CAQ CA3
17 CAX C3
18 OAF O31
19 OAB O32
20 CAO .
21 CAM .
22 CAN .
23 CAR .
24 CBB .
25 CAK .
26 CAI .
27 CAH .
28 CAJ .
29 CAL .
#
data_1JP
#
_ligand.id               1JP
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  NE2 N2
10 CBE CA2
11 CAT CB2
12 S1  SG2
13 CBA C2 
14 OAE O2
15 NAU N3
16 CAO CA3
17 CAX C3
18 OAB O31
19 OAF O32
20 CAS .
21 CBD .
22 OAH .
23 CAR .
24 CAP .
25 CBB .
26 CAL .
27 CAJ .
28 CAI .
29 CAK .
30 CAM .
#
#
data_1JT
#
_ligand.id               1JT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(4-methoxy-3-methylbe.."
#
data_1KA
#
_ligand.id               1KA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2-hydroxyethoxy)acetal.."
#
data_1M3
#
_ligand.id               1M3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-tert-butyl-3-[(5-meth.."
#
data_1MZ
#
_ligand.id               1MZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-METHYLIMIDAZOLE"
#
data_1N1
#
_ligand.id               1N1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(2-CHLORO-6-METHYLPHE.."
#
data_1N7
#
_ligand.id               1N7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHAPSO"
#
data_1NP
#
_ligand.id               1NP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-NAPHTHOL"
#
data_1OT
#
_ligand.id               1OT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{(R)-amino[4-(1H-pyrazo.."
#
data_1PG
#
_ligand.id               1PG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-{2-[2-(2-METHOXY-E.."
#
data_1PS
#
_ligand.id               1PS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PYRIDINIUM-1-YLPROPAN.."
#
data_1PT
#
_ligand.id               1PT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOHEXANE-1(R),2(R)-D.."
#
data_1PV
#
_ligand.id               1PV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[4-({[5-cyclopropyl-2-(.."
#
data_1PZ
#
_ligand.id               1PZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4E)-2-(dodecanoy.."
#
data_1Q0
#
_ligand.id               1Q0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4Z)-3-hydroxy-2-.."
#
data_1Q8
#
_ligand.id               1Q8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(hydroxymethyl)benzam.."
#
data_1R2
#
_ligand.id               1R2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-hydroxy-5-(3-nitrophe.."
#
data_1R4
#
_ligand.id               1R4
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O11 O12
2  C09 C1
3  O10 O11
4  C08 CA1
5  N01 N1
6  C07 CB1
7  C06 CG1
8  C05 CD1
9  N04 N2
10 C03 CA2
11 C14 CB2
12 S15 SG2
13 C02 C2 
14 O01 O2
15 N28 N3
16 C29 CA3
17 C30 C3
18 O32 O31
19 O31 O32
20 O13 OE1
21 C16 .
22 C17 .
23 O27 .
24 C18 .
25 C19 .
26 C20 .
27 C21 .
28 N22 .
29 O23 .
30 O24 .
31 C25 .
32 C26 .
#
data_1RG
#
_ligand.id               1RG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R,5S)-3-({(3S,5S)-5-[.."
#
data_1RO
#
_ligand.id               1RO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5E)-5-(quinolin-6-ylme.."
#
data_1RY
#
_ligand.id               1RY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[[(2R,5S)-5-(4-azanyl-5.."
#
data_1RZ
#
_ligand.id               1RZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[[(2R,5S)-5-(4-azanyl-2.."
#
data_1S6
#
_ligand.id               1S6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,4S)-5,5-dimethyl-2-.."
#
data_1S7
#
_ligand.id               1S7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-{(1S)-1-methoxy-.."
#
data_1SA
#
_ligand.id               1SA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-AMINO-1,3,4-THIADIAZO.."
#
data_1SQ
#
_ligand.id               1SQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISOQUINOLIN-1-AMINE"
#
data_1SY
#
_ligand.id               1SY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "cGAMP"
#
data_1T4
#
_ligand.id               1T4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(pyren-1-yl)acetamide"
#
data_1TP
#
_ligand.id               1TP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_1U0
#
_ligand.id               1U0
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C3 N3
2 C8 .
3 O9 .
4 C9 .
5 O10 .
#
data_1UN
#
_ligand.id               1UN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[2-HYDROXY-3-(3-HYDRO.."
#
data_1VU
#
_ligand.id               1VU
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C19 C6A
2  N4  N6A
3  N5  N1A
4  C20 C2A
5  N6  N3A
6  C21 C4A
7  C18 C5A
8  N2  N9A
9  C17 C8A
10 N3  N7A 
11 C16 C1B
12 C22 C2B
13 O12 O2B
14 C23 C3B
15 O13 O3B
16 P2  P3B
17 O15 O9A
18 O14 O7A
19 O16 O8A
20 C15 C4B
21 O11 O4B
22 C14 C5B
23 O10 O5B
24 P1  P1A
25 O9  O1A
26 O8  O2A
27 O7  O3A
28 P   P2A
29 O6  O5A
30 O5  O4A
31 O4  O6A
32 C13 CCP
33 C10 CBP
34 C11 CDP
35 C12 CEP
36 C9  CAP
37 O3  OAP
38 C8  C9P
39 O2  O9P
40 N1  N8P
41 C7  C7P
42 C6  C6P
43 C5  C5P
44 O1  O5P
45 N   N4P
46 C4  C3P
47 C3  C2P
48 S   S1P
49 C2  .
50 C1  .
51 C   .
52 O   .
#
data_1WV
#
_ligand.id               1WV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2,3-dihydroxypropy.."
#
data_1XJ
#
_ligand.id               1XJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(4-{[2-(4-chloropheny.."
#
data_1XE
#
_ligand.id               1XE
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O4A O5A
2  O5A O4A
3  C2  .
4  C1  .
5  O1  .
6  O21 .
#
data_1YE
#
_ligand.id               1YE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5,6-dimethyl-9-oxo-9H-.."
#
data_1YJ
#
_ligand.id               1YJ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FFO-derivative" 
#
data_1YN
#
_ligand.id               1YN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(2R)-butan-2-yl]-4-{.."
#
data_202
#
_ligand.id               202
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BROMICACID"
#
data_20V
#
_ligand.id               20V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(E)-{4-formyl-5-hydr.."
#
data_210
#
_ligand.id               210
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PAMIDRONATE"
#
data_21G
#
_ligand.id               21G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S)-3-[[5-fluoranyl.."
#
data_22B
#
_ligand.id               22B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BACTERIORUBERIN"
#
data_23E
#
_ligand.id               23E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-3-(4-{[(1-{[(13-cy.."
#
data_23J
#
_ligand.id               23J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "oxo(2-sulfanylphenyl)ac.."
#
data_25A
#
_ligand.id               25A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-MONOPHOSPHORYLADEN.."
#
data_25L
#
_ligand.id               25L
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_26T
#
_ligand.id               26T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-hydroxy-2,4-diox.."
#
data_28E
#
_ligand.id               28E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R)-2-(3,4-dihydrox.."
#
data_29P
#
_ligand.id               29P
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'partially oxidised Dipyrromethane, intermediate enzyme state'
#

data_2A1
#
_ligand.id               2A1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-aminopropan-1-ol"
#
data_2AL
#
_ligand.id               2AL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(2,5-DIOXO-2,5-DIHYDR.."
#
data_2AM
#
_ligand.id               2AM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-2'-MONOPHOSPH.."
#
data_2AN
#
_ligand.id               2AN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-ANILINO-1-NAPHTHALENE.."
#
data_2BA
#
_ligand.id               2BA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_2BM
#
_ligand.id               2BM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIBROMOMETHANE"
#
data_2CH
#
_ligand.id               2CH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-CHLOROPHENOL"
#
data_2CP
#
_ligand.id               2CP
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O33 O9A
18 O31 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O11 O1A
26 O12 O2A
27 O6  O3A
28 P2  P2A
29 O21 O5A
30 O22 O4A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP8 CDP
35 CP9 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CS1 .
50 CS2 .
51 CS3 .
52 CS4 .
53 OS4 .
54 OS5 .
#
data_2CR
#
_ligand.id               2CR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2R)-2-[(2S,4E,6E,8R.."
#
data_2CV
#
_ligand.id               2CV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEGA-10"
#
data_2FA
#
_ligand.id               2FA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(6-AMINO-2-FLUORO-PUR.."
#
data_2FU
#
_ligand.id               2FU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BUT-2-ENEDIAL"
#
data_2GE
#
_ligand.id               2GE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~4~-cyclopropyl-6-(2,3.."
#
data_2GJ
#
_ligand.id               2GJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[2,4-DIHYDROXY-5-(1-M.."
#
data_2GO
#
_ligand.id               2GO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[methyl9-acetyl-14-ethy.."
#
data_2GP
#
_ligand.id               2GP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-2'-MONOPHOSPH.."
#
data_2HE
#
_ligand.id               2HE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2-hydroxyethyl)phospho.."
#
data_2HG
#
_ligand.id               2HG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-hydroxypentanedi.."
#
data_2HP
#
_ligand.id               2HP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIHYDROGENPHOSPHATEION"
#
data_2K8
#
_ligand.id               2K8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6R)-2-amino-4-oxo-3,4,.."
#
data_2K9
#
_ligand.id               2K9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-phenyl-4H-imidazo[1,2.."
#
data_2KH
#
_ligand.id               2KH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-hydroxy{[(S)-.."
#
data_2KT
#
_ligand.id               2KT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-KETOBUTYRICACID"
#
data_2LJ
#
_ligand.id               2LJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-({2,6-dioxo-5.."
#
data_2LO
#
_ligand.id               2LO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[2-(3-chloro-4-methox.."
#
data_2MD
#
_ligand.id               2MD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "MGD-class"
#
data_2ME
#
_ligand.id               2ME
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHOXYETHANE"
#
data_2MO
#
_ligand.id               2MO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MOLYBDENUM(IV)OXIDE"
#
data_2NE
#
_ligand.id               2NE
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C30 C6A
2  N31 N6A
3  N32 N1A
4  C33 C2A
5  N34 N3A
6  C35 C4A
7  C29 C5A
8  N26 N9A
9  C27 C8A
10 N28 N7A 
11 C17 C1B
12 C18 C2B
13 O19 O2B
14 C20 C3B
15 O21 O3B
16 P22 P3B
17 O23 O9A
18 O24 O7A
19 O25 O8A
20 C15 C4B
21 O16 O4B
22 C14 C5B
23 O13 O5B
24 P10 P1A
25 O12 O1A
26 O11 O2A
27 O09 O3A
28 P06 P2A
29 O07 O5A
30 O08 O4A
31 O05 O6A
32 C05 CCP
33 C02 CBP
34 C01 CDP
35 C03 CEP
36 C36 CAP
37 O37 OAP
38 C38 C9P
39 O39 O9P
40 N40 N8P
41 C41 C7P
42 C42 C6P
43 C43 C5P
44 O44 O5P
45 N45 N4P
46 C46 C3P
47 C47 C2P
48 S48 S1P
49 C49 .
50 O50 .
51 C51 .
52 C52 .
53 O53 .
54 C54 .
55 C55 .
56 C56 .
57 C57 .
#
data_2NV
#
_ligand.id               2NV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6,9,12,15-pentaoxaoct.."
#
data_2OH
#
_ligand.id               2OH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4,4'-PROPANE-2,2-DIYLDI.."
#
data_2OP
#
_ligand.id               2OP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-HYDROXYPROPANOIC.."
#
data_2PG
#
_ligand.id               2PG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHOSPHOGLYCERICACID"
#
data_2PN
#
_ligand.id               2PN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IMIDODIPHOSPHORICACID"
#
data_2PO
#
_ligand.id               2PO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONATE"
#
data_2Q2
#
_ligand.id               2Q2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-galactonicacid"
#
data_2RG
#
_ligand.id               2RG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4S)-4-({(3S,5S)-.."
#
data_2T8
#
_ligand.id               2T8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "carbonyl(tetrachloro)ox.."
#
data_2TM
#
_ligand.id               2TM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-hydroxy{[(S)-.."
#
data_2TP
#
_ligand.id               2TP
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "O4'" .
2  C2A CM2
3  C35 "C7'"
4  C4A CM4
5  C5A C6
6  C5B C7
7  O5G O7
8  P1  PA
9  O12 O2A
10 O13 O1A
11 O11 O3A
12 P2  PB
13 O21 O2B
14 O22 O1B
15 O23 O3B
#
data_2UE
#
_ligand.id               2UE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[4-(2-oxoethyl)benzyl.."
#
data_2VS
#
_ligand.id               2VS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2Z,4E)-2-hydroxy-6-oxo.."
#
data_2XB
#
_ligand.id               2XB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(2-amino-4-hydrox.."
#
data_2Y5
#
_ligand.id               2Y5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-1-{[(R)-hydroxy{[(.."
#
data_2YQ
#
_ligand.id               2YQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(8S,9R)-5-fluoro-8-(4-f.."
#
data_2YR
#
_ligand.id               2YR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_308
#
_ligand.id               308
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,5S,7S)-tricyclo[3.3.."
#
data_30W
#
_ligand.id               30W
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(6-formyl-4-oxo-3,4-d.."
#
data_33E
#
_ligand.id               33E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-iodo-3-nitrobenzamide"
#
data_35G
#
_ligand.id               35G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-3',5'-MONOPHO.."
#
data_36A
#
_ligand.id               36A
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_36J
#
_ligand.id               36J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,7R,11E)-7,14,16-tri.."
#
data_377
#
_ligand.id               377
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Memantine"
#
data_37H
#
_ligand.id               37H
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CBD    "C1'"   
2  CBB    "C2'"   
3  OAH    "O2'"
4  CBA    "C3'"   
5  OAG    "O3'"
6  OAS    "O4'"
7  CBC    "C4'"   
8  CAN    "C5'"
9  CAZ    SD   
10 CAL    CG
11 CAM    CE
12 NAR    .
13 CAT    .
14 NAA    .
15 NAB    .
16 H15    .
#
data_37X
#
_ligand.id               37X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OctylGlucoseNeopentylGl.."
#
data_38O
#
_ligand.id               38O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-amino-5-fluoro-3-[5-(.."
#
data_39W
#
_ligand.id               39W
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_39Y
#
_ligand.id               39Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E,5S)-5-methylhept-2-.."
#
data_3A0
#
_ligand.id               3A0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,4S)-4-methylpiperid.."
#
data_3AA
#
_ligand.id               3AA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_3AB
#
_ligand.id               3AB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-aminobenzamide"
#
data_3AD
#
_ligand.id               3AD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-DEOXYADENOSINE"
#
data_3AM
#
_ligand.id               3AM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-(6-ami.."
#
data_3AT
#
_ligand.id               3AT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-DEOXYADENOSINE-5'-TR.."
#
data_3BB
#
_ligand.id               3BB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-BROMOBUT-3-EN-1-OL"
#
data_3C4
#
_ligand.id               3C4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3-CHLORO-4-HYDROXYPHEN.."
#
data_3C7
#
_ligand.id               3C7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,5R,7aS)-5-(sulfanyl.."
#
data_3CD
#
_ligand.id               3CD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C8N N7N
2 CL1 .   
#
data_3CN
#
_ligand.id               3CN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-AMINOPROPANE"
#
data_3CO
#
_ligand.id               3CO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COBALT(III)ION"
#
data_3CP
#
_ligand.id               3CP
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O33 O9A
18 O31 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O11 O1A
26 O12 O2A
27 O6  O3A
28 P2  P2A
29 O21 O5A
30 O22 O4A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CS1 .
50 CS2 .
51 CS3 .
52 CS4 .
53 OS5 .
54 OS4 .
#
data_3CX
#
_ligand.id               3CX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-(cyclohexylamino.."
#
data_3D1
#
_ligand.id               3D1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,5R)-5-(6-amino-9.."
#
data_3DM
#
_ligand.id               3DM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-dimethoxyphenol"
#
data_3DS
#
_ligand.id               3DS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S,5R)-4,5-dihydroxy-3.."
#
data_3EO
#
_ligand.id               3EO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_3FX
#
_ligand.id               3FX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-(cyclohexylamino.."
#
data_3GC
#
_ligand.id               3GC
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Glutathione precursor'
_ligand.name             'gamma-glutamylcysteine' 
#
data_3GK
#
_ligand.id               3GK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-(2H-tetrazol-5-yl).."
#
data_3GP
#
_ligand.id               3GP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-3'-MONOPHOSPH.."
#
data_3H9
#
_ligand.id               3H9
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CEP CDP 
2  CDP CEP
3  O1  .
4  C1  .
5  C2  .
6  C3  .
7  O3  .
8  C4  .
9  C5  .
10 C6  .
#
data_3HA
#
_ligand.id               3HA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXYANTHRANILICACID"
#
data_3HB
#
_ligand.id               3HB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXYBENZOICACID"
#
data_3HC
#
_ligand.id               3HC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  CEP CDP
4  CDP CEP
5  C2  .
6  C1  .
7  O1  .
8  C3  .
9  O3  .
10 C4  .
#
data_3IO
#
_ligand.id               3IO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1H-INDOL-3-YL)-2-OXO.."
#
data_3JD
#
_ligand.id               3JD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{4-[(3S)-piperidin-3-.."
#
data_3KA
#
_ligand.id               3KA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(2-deoxy-5-O-phosphon.."
#
data_3L4
#
_ligand.id               3L4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2-{[2-(2-amino-6-oxo-.."
#
data_3L5
#
_ligand.id               3L5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2-{[2-(2-amino-6-oxo-3.."
#
data_3LM
#
_ligand.id               3LM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-2-[({3-hydroxy-2-m.."
#
data_3MI
#
_ligand.id               3MI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,5-dichlorophenyl)-.."
#
data_3MQ
#
_ligand.id               3MQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5-thiophen-2-ylisoxazo.."
#
data_3MW
#
_ligand.id               3MW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-amino-N-{(1R)-2-(hydr.."
#
data_3N8
#
_ligand.id               3N8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-fluorobenzene-1,2-diol"
#
data_3NG
#
_ligand.id               3NG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[(3-chlorophenyl)amin.."
#
data_3NI
#
_ligand.id               3NI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NICKEL(III)ION"
#
data_3NM
#
_ligand.id               3NM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-methyl-5-[2-(phosphon.."
#
data_3NP
#
_ligand.id               3NP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-NITROPROPANOICACID"
#
data_3OH
#
_ligand.id               3OH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-PROPANOICACID"
#
data_3PG
#
_ligand.id               3PG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PHOSPHOGLYCERICACID"
#
data_3PH
#
_ligand.id               3PH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIACYL-GLYCEROL-3-S.."
#
data_3PL
#
_ligand.id               3PL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PHENYLPROPANAL"
#
data_3PO
#
_ligand.id               3PO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIPHOSPHATE"
#
data_3PP
#
_ligand.id               3PP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PHOSPHONOPROPANOICACID"
#
data_3PY
#
_ligand.id               3PY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXYPYRUVICACID"
#
data_3QZ
#
_ligand.id               3QZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(9beta)-17-hydroxypregn.."
#
data_3TR
#
_ligand.id               3TR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-AMINO-1,2,4-TRIAZOLE"
#
data_3TV
#
_ligand.id               3TV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3,5,6-tetrafluoro-4-(.."
#
data_3UK
#
_ligand.id               3UK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-[(2-aminobenz.."
#
data_3VN
#
_ligand.id               3VN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,5R)-2,5-diamino-2,5.."
#
data_3VV
#
_ligand.id               3VV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_3X8
#
_ligand.id               3X8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "biphenyl-4-ylalpha-D-ma.."
#
data_3ZQ
#
_ligand.id               3ZQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S)-cyclohexane-1,2.."
#
data_3ZS
#
_ligand.id               3ZS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,5S)-6-oxabicyclo[3..."
#
data_402
#
_ligand.id               402
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,5S)-6-oxabicyclo[3..."
#
data_40P
#
_ligand.id               40P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PinnatoxinA"
#
data_40S
#
_ligand.id               40S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-methylpentane-1,5-diol"
#
data_41J
#
_ligand.id               41J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PinnatoxinG"
#
data_42J
#
_ligand.id               42J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,4-dichlorophenyl)e.."
#
data_42R
#
_ligand.id               42R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S)-6-(4-bromophenyl)-.."
#
data_444
#
_ligand.id               444
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(2,2,2-TRIFLUOROETHYL.."
#
data_44E
#
_ligand.id               44E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-(phosphonooxy)pr.."
#
data_45D
#
_ligand.id               45D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "beta,beta-carotene-4,4'.."
#
data_45T
#
_ligand.id               45T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{[(2S)-3-(2-amino-6-oxo.."
#
data_478
#
_ligand.id               478
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{3-[(4-AMINO-BENZENESUL.."
#
data_486
#
_ligand.id               486
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "11-(4-DIMETHYLAMINO-PHE.."
#
data_48F
#
_ligand.id               48F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[[(2R,3S,4R,5R)-5-(6-am.."
#
data_48H
#
_ligand.id               48H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(E)-[(4R)-5-[[[(2R,3.."
#
data_48T
#
_ligand.id               48T
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O11 O12
2  O12 O11
3  C13 .
4  C14 .
5  O5  .
6  CD5 .
7  CE5 .
8  CZ5 . 
9  CH5 .
10 CB5 .
11 CG5 .
12 CH4 .
13 CB4 . 
14 CG4 .
15 CD4 .
16 CE4 .
17 CZ4 .
#
data_4A3
#
_ligand.id               4A3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-3-HYDROXYBENZOI.."
#
data_4AB
#
_ligand.id               4AB
_ligand.analogue_id      H4B
_ligand.priority         y
_ligand.description      H4B-class
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 NH4 O4
#
data_4BW
#
_ligand.id               4BW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_4C8
#
_ligand.id               4C8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4-dibromophenyl2,4,6-.."
#
data_4CA
#
_ligand.id               4CA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1D C1B
2 C2D C2B
3 O2D O2B
4 C3D C3B
5 O3D O3B
6 P3D P3B
7 C4D C4B
8 O4D O4B
9 C5D C5B
10 O5D O5B
11 C1B .
12 C2B .
13 C3B .
14 C4B .
15 C5B .
16 O2B .
17 C6B .
18 C7B .
#
data_4CH
#
_ligand.id               4CH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-chlorophenol"
#
data_4CO
#
_ligand.id               4CO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1D C1B
2 C2D C2B
3 O2D O2B
4 C3D C3B
5 O3D O3B
6 P3D P3B
7 C4D C4B
8 O4D O4B
9 C5D C5B
10 O5D O5B
11 CB  .
12 C1B .
13 O1B .
14 C2B .
15 C3B .
16 C4B .
17 C5B .
18 O2B .
19 C6B .
20 C7B .
#
data_4CS
#
_ligand.id               4CS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S)-2-METHYL-1,4,5,6-T.."
#
data_4CT
#
_ligand.id               4CT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4S)-1-[(4-amino-5H-.."
#
data_4DY
#
_ligand.id               4DY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6E)-N-(4-hydroxy-3-met.."
#
data_4HP
#
_ligand.id               4HP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXYPHENYLACETATE"
#
data_4HY
#
_ligand.id               4HY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[4-(4-HYDROXY-3-IODO-PH.."
#
data_4IK
#
_ligand.id               4IK
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CD     SD   
2 NZ     .
#
data_4IP
#
_ligand.id               4IP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INOSITOL-(1,3,4,5)-TETR.."
#
data_4IR
#
_ligand.id               4IR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INOSITOL-(1,3,4,5)-TETR.."
#
data_4J6
#
_ligand.id               4J6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R,5S)-5-[(2S,3R)-3-hy.."
#
data_4K4
#
_ligand.id               4K4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(2-methoxy-4-{[4-(4-.."
#
data_4KS
#
_ligand.id               4KS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-methoxyphenol"
#
data_4KZ
#
_ligand.id               4KZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-1-(dihydroxybor.."
#
data_4LJ
#
_ligand.id               4LJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1.7.63-bromanylpropan-1.."
#
data_4LM
#
_ligand.id               4LM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-2-{[(1E)-{3-hydrox.."
#
data_4LR
#
_ligand.id               4LR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Dimethylallylmonophosph.."
#
data_4LS
#
_ligand.id               4LS
_ligand.analogue_id      FMN
_ligand.priority         y
_ligand.description      "FMN-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C11 C10
2  CAD C7M
3  CAC C8M
4  CAS "C1'"
5  CBG "C2'"
6  OAJ "O2'"
7  CBH "C3'"
8  OAK "O3'"
9  CBF "C4'"
10 OAI "O4'"
11 CAR "O5'"
12 OAV "O5'"
13 PBK P
14 OAH O2P
15 OAL O1P
16 OAM O3P
17 CAQ .
18 CAN .
19 CAW .
20 CAA .
21 CAB .
#
data_4LU
#
_ligand.id               4LU
_ligand.analogue_id      FMN
_ligand.priority         y
_ligand.description      "FMN-class, prenylated-FMN iminium form" 
#
data_4M6
#
_ligand.id               4M6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[3-(naphthalen-1-ylox.."
#
data_4M7
#
_ligand.id               4M7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-7-[3-(naphthalen-1.."
#
data_4MO
#
_ligand.id               4MO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MOLYBDENUM(IV)ION"
#
data_4MU
#
_ligand.id               4MU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-hydroxy-4-methyl-2H-c.."
#
data_4MV
#
_ligand.id               4MV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-METHYLVALERICACID"
#
data_4MZ
#
_ligand.id               4MZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-METHYLIMIDAZOLE"
#
data_4NC
#
_ligand.id               4NC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-NITROCATECHOL"
#
data_4NK
#
_ligand.id               4NK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-1-carboxy-4-({(1R).."
#
data_4NP
#
_ligand.id               4NP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-NITROPHENYLPHOSPHATE"
#
data_4OA
#
_ligand.id               4OA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3beta,5beta,14beta,17a.."
#
data_4OL
#
_ligand.id               4OL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N'-butane-1,4-diylbis.."
#
data_4P0
#
_ligand.id               4P0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[(1R,6R)-9-azabicyclo.."
#
data_4P6
#
_ligand.id               4P6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3E)-3-(thiophen-2-ylme.."
#
data_4P7
#
_ligand.id               4P7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3E)-3-(1H-pyrrol-3-ylm.."
#
data_4PT
#
_ligand.id               4PT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-{[(S)-{[(2S,3R,5.."
#
data_4RF
#
_ligand.id               4RF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Tripalmitoylglycerol"
#
data_4SP
#
_ligand.id               4SP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_4TK
#
_ligand.id               4TK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-1-(4-bromopheny.."
#
data_4TL
#
_ligand.id               4TL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-2-(hydroxyamino.."
#
data_4TM
#
_ligand.id               4TM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{(1R)-2-(hydroxyamino.."
#
data_4TY
#
_ligand.id               4TY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "tert-butyl[(1R)-1-(4-br.."
#
data_4U5
#
_ligand.id               4U5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{(1R)-2-(hydroxyamino.."
#
data_4U6
#
_ligand.id               4U6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{(1R)-2-(hydroxyamino.."
#
data_4UO
#
_ligand.id               4UO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-dihydroxanthosine"
#
data_4Y8
#
_ligand.id               4Y8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-hydroxypropan-2-one"
#
data_4YP
#
_ligand.id               4YP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "UQ1-class"
#
data_4ZN
#
_ligand.id               4ZN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-{[(R)-[(R)-amino.."
#
data_51G
#
_ligand.id               51G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "gentamicinC1"
#
data_53K
#
_ligand.id               53K
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-methylphenoxy)-5-[.."
#
data_551
#
_ligand.id               551
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "methyl3-[(3-{[(2-chloro.."
#
data_58A
#
_ligand.id               58A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(R)-{[(S)-{(2R)-2.."
#
data_5AD
#
_ligand.id               5AD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-DEOXYADENOSINE"
#
data_5AU
#
_ligand.id               5AU
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Glutathiones bridged by phenylarsine'
_ligand.name             'di-glutathione-phenylarsine' 
#
data_5BV
#
_ligand.id               5BV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R)-3-(glycyloxy)-2.."
#
data_5C2
#
_ligand.id               5C2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(propan-2-yl)-N-{[2-(.."
#
data_5CD
#
_ligand.id               5CD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-CHLORO-5'-DEOXYADENO.."
#
data_5FD
#
_ligand.id               5FD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-FLUORO-5'-DEOXYADENO.."
#
data_5FW
#
_ligand.id               5FW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISOPRENALINE"
#
data_5GI
#
_ligand.id               5GI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[(2~{S})-3-(4-fluo.."
#
data_5GP
#
_ligand.id               5GP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-5'-MONOPHOSPH.."
#
data_5GY
#
_ligand.id               5GY
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N01 "N4'"
2  C02 "C4'"
3  N30 "N3'"
4  C28 "C2'"
5  C29 CM2
6  N27 "N1'"
7  C26 "C6'"
8  C03 "C5'"
9  C04 "C7'"
10 N05 N3
11 C24 C4
12 C25 CM4
13 C12 C5
14 S11 S1
15 C06 C2
16 C07 .
17 O08 .
18 C09 .
19 F10 .
20 C13 C6
21 C14 C7
22 O15 O7
23 P16 PA
24 O22 O2A
25 O23 O1A
26 O17 O3A
27 P18 PB
28 O20 O2B
29 O19 O1B
30 O21 O3B
#
data_5ID
#
_ligand.id               5ID
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R,4S,5R)-2-(4-AMIN.."
#
data_5LD
#
_ligand.id               5LD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R)-2-hydroxy-3-(1H-1.."
#
data_5M8
#
_ligand.id               5M8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-chloranyl-2-methyl-4-.."
#
data_5MY
#
_ligand.id               5MY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MYO-INOSITOL-(1,3,4,5,6.."
#
data_5OD
#
_ligand.id               5OD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(4-azanyl-4-methyl-pi.."
#
data_5PA
#
_ligand.id               5PA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-HYDROXY-2-METHYL-5.."
#
data_5PP
#
_ligand.id               5PP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-PENTYL-2-PHENOXYPHENOL"
#
data_5R0
#
_ligand.id               5R0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-~{tert}-butylbenzoica.."
#
data_5SV
#
_ligand.id               5SV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{R},3~{S},4~{R},5~{.."
#
data_5TL
#
_ligand.id               5TL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-azanyl-5-phenyl-3-(4-.."
#
data_5TX
#
_ligand.id               5TX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "((3S,5S)-1,5-dihydroxy-.."
#
data_5XH
#
_ligand.id               5XH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[1-[(3~{R})-1-[4-(.."
#
data_60G
#
_ligand.id               60G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "methyl2-[(4,6-dimethoxy.."
#
data_62X
#
_ligand.id               62X
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N29    N1
2  C30    C2
3  N31    N3
4  C32    C4
5  C26    C5
6  C27    C6
7  N28    N6
8  N25    N7
9  C24    C8
10 N23    N9
11 C18    "C1'"   
12 C19    "C2'"   
13 O20    "O2'"
14 C21    "C3'"   
15 O22    "O3'"
16 O17    "O4'"
17 C16    "C4'"   
18 C15    "C5'"
19 N7     SD   
20 C8     CG
21 C9     CB
22 C10    CA   
23 N11    N
24 C12    C
25 O13    O
26 O14    OXT
27 C6     .
28 C5     .
29 C4     .
30 N2     .
31 C1     .
31 C3     .
#
data_646
#
_ligand.id               646
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-dichloro-4-(2-piper.."
#
data_64Z
#
_ligand.id               64Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Geraniol"
#
data_68O
#
_ligand.id               68O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-ethyl-4-fluoro-2-(2-f.."
#
data_6AK
#
_ligand.id               6AK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{8-chloro-11-[3-(4-ch.."
#
data_6C7
#
_ligand.id               6C7
_ligand.analogue_id      DST
_ligand.priority         y
_ligand.description      'Dimethylallyl pyrophosphate analog'
#
data_6CF
#
_ligand.id               6CF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxy-5'-O-[(S)-{dif.."
#
data_6CN
#
_ligand.id               6CN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_6DB
#
_ligand.id               6DB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "octopine"
#
data_6EL
#
_ligand.id               6EL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(3~{R})-2,6-bis(oxid.."
#
data_6EU
#
_ligand.id               6EU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "resiniferatoxin"
#
data_6FA
#
_ligand.id               6FA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class, 6-hydroxy FAD' 
#
data_6GF
#
_ligand.id               6GF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(4-methoxyphenyl)-N~4.."
#
data_6GH
#
_ligand.id               6GH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~4~,N~4~-bis[(pyridin-.."
#
data_6GK
#
_ligand.id               6GK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(2-methoxyphenyl)-N~4.."
#
data_6GM
#
_ligand.id               6GM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-amino-6-{bis[(pyri.."
#
data_6GU
#
_ligand.id               6GU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-chloroguanine"
#
data_6H0
#
_ligand.id               6H0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[[3-(4-formamidobu.."
#
data_6HE
#
_ligand.id               6HE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class, HEB analog but not mappable as atoms need to be added' 
#
data_6KT
#
_ligand.id               6KT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-amino-1,3-benzothiazo.."
#
data_6MD
#
_ligand.id               6MD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-methyladenosine"
#
data_6ML
#
_ligand.id               6ML
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-methyladenosine"
#
data_6MO
#
_ligand.id               6MO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MOLYBDENUM(VI)ION"
#
data_6N5
#
_ligand.id               6N5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_6NA
#
_ligand.id               6NA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXANOICACID"
#
data_6NR
#
_ligand.id               6NR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_6NT
#
_ligand.id               6NT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-NITROBENZOTRIAZOLE"
#
data_6NV
#
_ligand.id               6NV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_6OE
#
_ligand.id               6OE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-{[(S)-(2-aminoet.."
#
data_6OU
#
_ligand.id               6OU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{R})-1-[2-azanyleth.."
#
data_6P3
#
_ligand.id               6P3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-phenylpyridine-3-carb.."
#
data_6PC
#
_ligand.id               6PC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIDINE-2-CARBOXYLICACID"
#
data_6PE
#
_ligand.id               6PE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIHEXANOYL-SN-GLYCE.."
#
data_6PL
#
_ligand.id               6PL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S,7R)-4-HYDROXY-N,N,N.."
#
data_6PQ
#
_ligand.id               6PQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-{3-[(4-methoxyphenyl).."
#
data_6V0
#
_ligand.id               6V0
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_6VO
#
_ligand.id               6VO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3~{R},4~{S})-4-azanyl-.."
#
data_6WG
#
_ligand.id               6WG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{R})-2-phenylpiperid.."
#
data_6XA
#
_ligand.id               6XA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-amino-N-hydroxyhexana.."
#
data_6XY
#
_ligand.id               6XY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "bromopromazine"
#
data_6Y2
#
_ligand.id               6Y2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[(2~{S},3~{R},4~{R.."
#
data_6Y5
#
_ligand.id               6Y5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-fluoranyl-2-oxidanyli.."
#
data_6ZL
#
_ligand.id               6ZL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[(4-O-alpha-D-glucop.."
#
data_6ZW
#
_ligand.id               6ZW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-(diethylamino)-4-meth.."
#
data_700
#
_ligand.id               700
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[5-CHLORO-1H-INDOL-2-CA.."
#
data_73B
#
_ligand.id               73B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(2S,4R)-1-acetyl-4-[.."
#
data_741
#
_ligand.id               741
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[[3-chloro-4-(1-methy.."
#
data_76H
#
_ligand.id               76H
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CBC    "C1'"   
2  CBA    "C2'"   
3  OAG    "O2'"
4  CAZ    "C3'"   
5  OAF    "O3'"
6  OAS    "O4'"
7  CBB    "C4'"   
8  CAN    "C5'"
9  CAY    SD   
10 CAM    CG
11 CA     CA   
12 NAR    CE
13 CAK    .
14 CAJ    .
15 CAA    .
#
data_76J
#
_ligand.id               76J
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N29    N1
2  C30    C2
3  N31    N3
4  C32    C4
5  C26    C5
6  C27    C6
7  N28    N6
8  N25    N7
9  C24    C8
10 N23    N9
11 C18    "C1'"   
12 C19    "C2'"   
13 O20    "O2'"
14 C21    "C3'"   
15 O22    "O3'" 
16 O17    "O4'"
17 C16    "C4'"   
18 C15    "C5'"
19 C7     SD   
20 C8     CG
21 C9     CB
22 C10    CA   
23 N11    N
24 C12    C
25 O13    O
26 O14    OXT
27 N6     CE
28 C5     .
29 C4     .
30 C3     .
31 C2     .
32 C1     .
#
data_76K
#
_ligand.id               76K
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N3     N1
2  C4     C2
3  N5     N3
4  C6     C4
5  C10    C5
6  C2     C6
7  N1     N6
8  N9     N7
9  N7     N9
10 C11    "C1'"   
11 O30    "C2'"   
12 O31    "O2'"
13 C28    "C3'"   
14 O29    "O3'"
15 O12    "O4'"
16 C13    "C4'"   
17 C14    "C5'"
18 C15    SD   
19 C16    CG
20 C17    CB
21 C18    CA   
22 N19    N
23 C20    C
24 O22    O
25 O21    OXT
26 N23    CE
27 C24    .
28 C25    .
29 C26    .
30 O27    .
#
data_76L
#
_ligand.id               76L
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N28    N1
2  C29    C2
3  N30    N3
4  C31    C4
5  C25    C5
6  C26    C6
7  N27    N6
8  N24    N7
9  C23    C8
10 N22    N9
11 C17    "C1'"   
12 O16    "O4'"
13 C18    "C2'"   
14 O19    "O2'"
15 C20    "C3'"   
16 O21    "O3'"
17 C15    "C4'"   
18 C14    "C5'"
19 C6     SD   
20 C7     CG
21 C8     CB
22 C9     CA   
23 N10    N
24 C11    C
25 O12    O
26 O13    OXT
27 N5     CE
28 C4     .
29 C2     .
30 O3     .
31 C1     .
#
data_76M
#
_ligand.id               76M
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N28    N1
2  C29    C2
3  N30    N3
4  C31    C4
5  C25    C5
6  C26    C6
7  N27    N6
8  N24    N7
9  C23    C8
10 N22    N9
11 C17    "C1'"   
12 O16    "O4'"
13 C18    "C2'"   
14 O19    "O2'"
15 C20    "C3'"   
16 O21    "O3'"
17 C15    "C4'"   
18 C14    "C5'"
19 C6     SD   
20 C7     CG
21 C8     CB
22 C9     CA   
23 N10    N
24 C11    C
25 O12    O
26 O13    OXT
27 N5     CE
28 C4     .
29 C2     .
30 C3     .
31 C1     .
#
data_78M
#
_ligand.id               78M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2,3-DIHYDROXYPROPY.."
#
data_78N
#
_ligand.id               78N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-DIHYDROXYPROPY.."
#
data_78P
#
_ligand.id               78P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(7-carbamoyl-1H-.."
#
data_79M
#
_ligand.id               79M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-dihydroxypropy.."
#
data_79N
#
_ligand.id               79N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2,3-dihydroxypropy.."
#
data_79P
#
_ligand.id               79P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-3-(1~{H}-indol-.."
#
data_7AP
#
_ligand.id               7AP
_ligand.analogue_id      H4B
_ligand.priority         y
_ligand.description      H4B-class
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N4 O4
#
data_7BN
#
_ligand.id               7BN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_7C6
#
_ligand.id               7C6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,3aS,9bS)-2-[(2H-1,3.."
#
data_7DH
#
_ligand.id               7DH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3E)-5-hydroxy-2-oxopen.."
#
data_7E8
#
_ligand.id               7E8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-DIHYDROXYPROPY.."
#
data_7F2
#
_ligand.id               7F2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-octane-1,2-diol"
#
data_7FN
#
_ligand.id               7FN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,5FuranDicarboxylicAcid"
#
data_7HE
#
_ligand.id               7HE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class, HEB analog nut not mappable as atoms need to be added'  
#
data_7HJ
#
_ligand.id               7HJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N-diethyl-N~2~-[(2E)-.."
#
data_7HP
#
_ligand.id               7HP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-HYDROXY-PYRAZOLO[4,3-.."
#
data_7HY
#
_ligand.id               7HY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N-diethyl-N~2~-(3-phe.."
#
data_7HZ
#
_ligand.id               7HZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-tert-butoxy-N~2~-(5-m.."
#
data_7J0
#
_ligand.id               7J0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[(2~{S})-3.."
#
data_7J1
#
_ligand.id               7J1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-N-{(2S)-3-methoxy-.."
#
data_7KO
#
_ligand.id               7KO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-chloro-N~4~,N~4~-bis[.."
#
data_7MT
#
_ligand.id               7MT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-chloro-N~4~,N~4~-bis[.."
#
data_7PG
#
_ligand.id               7PG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,5,8,11,14,17,20,23-OC.."
#
data_7PH
#
_ligand.id               7PH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-(dodecanoyloxy)-.."
#
data_7PR
#
_ligand.id               7PR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-(dodecanoyloxy)-.."
#
data_7WB
#
_ligand.id               7WB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2Z)-2-indol-3-ylidene-.."
#
data_7WJ
#
_ligand.id               7WJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-amino-4-[([1~2~,.."
#
data_88S
#
_ligand.id               88S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(2-METHYL-1,3-BENZOTH.."
#
data_8AC
#
_ligand.id               8AC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-aminooctanoicacid"
#
data_8BS
#
_ligand.id               8BS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(3R,4R)-4-fluoro-1-{.."
#
data_8CT
#
_ligand.id               8CT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6'R,11cis,11'cis,13cis.."
#
data_8DG
#
_ligand.id               8DG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-OXO-2'-DEOXYGUANOSINE.."
#
data_8EF
#
_ligand.id               8EF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "TPP-intermediate,TDP-class"
#
data_8EL
#
_ligand.id               8EL
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "TPP-intermediate,TDP-class"
#
data_8EO
#
_ligand.id               8EO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "TPP-intermediate,TDP-class"
#
data_8EY
#
_ligand.id               8EY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(2-amino-4-methylqui.."
#
data_8FD
#
_ligand.id               8FD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(2-amino-4-methylqui.."
#
data_8FL
#
_ligand.id               8FL
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "hydroxylated TPP,TDP-class"
#
data_8GM
#
_ligand.id               8GM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-[2-aza.."
#
data_8GT
#
_ligand.id               8GT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-OXO-GUANOSINE-5'-TRIP.."
#
data_8H8
#
_ligand.id               8H8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-fluoro-4-hydroxybenzo.."
#
data_8HX
#
_ligand.id               8HX
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O8     O24   
2  O6     O13
3  O2     O11
#
data_8ID
#
_ligand.id               8ID
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  I8A      .
2  OPP      O3
3  PN       PN   
4  "O5'"    O5D
5  "C5'"    C5D
6  "C4'"    C4D   
7  "O4'"    O4D
8  "C3'"    C3D   
9  "O3'"    O3D
10 "C2'"    C2D   
11 "O2'"    O2D
12 "C1'"    C1D   
#
data_8JD
#
_ligand.id               8JD
_ligand.analogue_id      COD
_ligand.priority         y
_ligand.description      "dephospho-COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6A C6
2  N6A N7
3  N1A N1
4  C2A C2
5  N3A N3
6  C4A C4
7  C5A C5
8  N9A N10
9  C8A C9
10 N7A N8
11 C1X C11
12 C2X C12
13 O2X O13
14 C3X C14
15 O3X O15
20 C4X C16
21 O4X O17
22 C5X C18
23 O5X O19
24 P1A P20
25 O1A O22
26 O2A O21
27 O3A O23
28 P2A P24
29 O5A O26
30 O4A O25
31 O6A O27
32 C12 C28
33 C13 C30
34 C11 C29
35 C14 C31
36 C10 C32
37 O10 O33
38 C9  C34
39 O9  O35
40 N8  N36
41 C7  C37
42 C6  C38
43 C5  C39
44 O5  O40
45 N4  N41
46 C2  C43
47 C3  C42
48 S1  S44
49 CP  .
50 C1M .
#
data_8K6
#
_ligand.id               8K6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Octadecane"
#
data_8KS
#
_ligand.id               8KS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3S,4S)-3-{[(naph.."
#
data_8L1
#
_ligand.id               8L1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-chloro-3-[4-(trifl.."
#
data_8L4
#
_ligand.id               8L4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(2-{[(4-chlorophenyl).."
#
data_8L7
#
_ligand.id               8L7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{2-chloro-5-[({2-[3-(.."
#
data_8L9
#
_ligand.id               8L9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[[3,5-bis(chloranyl)p.."
#
data_8LA
#
_ligand.id               8LA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[4-chloro-3-(alpha-D-.."
#
data_8M0
#
_ligand.id               8M0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Octamolybdate[Mo(VI)8O2.."
#
data_8MM
#
_ligand.id               8MM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2S,3S,4R,6S)-4,6-di.."
#
data_8NK
#
_ligand.id               8NK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_8NX
#
_ligand.id               8NX
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O11    .   
2  O12    .
3  N10    O24
4  O6     O13
5  O2     O11
#
data_8PA
#
_ligand.id               8PA
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "inhibitor,TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N1S "N1'"
2  C2S "C2'"
3  C2M CM2
4  N3S "N3'"
5  C4S "C4'"
6  N4S "N4'"
7  C5S "C5'"
8  C6S "C6'"
9  C7A "C7'"
10 C4M CM4
11 P1A PA
12 P1B PB
13 C1Q C2
14 C1M .
15 O1D .
16 C1E .
17 C1F .
18 C1N .
19 C1J .
20 N1K .
21 C1H .
22 C1G .
23 C1I .
#
data_8PE
#
_ligand.id               8PE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-{[(S)-(2-aminoet.."
#
data_8PF
#
_ligand.id               8PF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "pentadecafluorooctanoic.."
#
data_8PH
#
_ligand.id               8PH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "hydrogen[(1R)-2-(3-decy.."
#
data_8PR
#
_ligand.id               8PR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Paroxetine"
#
data_8Q1
#
_ligand.id               8Q1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-[2-({N-[(2R)-2-hydrox.."
#
data_8TX
#
_ligand.id               8TX
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  S8     O24   
2  O6     O13
3  O2     O11
#
data_8X3
#
_ligand.id               8X3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-hydroxyethylsulfonica.."
#
data_8XQ
#
_ligand.id               8XQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-hydroxyquinoline-5-ca.."
#
data_8YF
#
_ligand.id               8YF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-[(2S,3R)-1,3-bis.."
#
data_8YL
#
_ligand.id               8YL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R)-2-[(2S,3R)-1,3-.."
#
data_8Z2
#
_ligand.id               8Z2
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O33 O9A
18 O31 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O11 O2A
26 O12 O1A
27 O6  O3A
28 P2  P2A
29 O22 O5A
30 O21 O4A
31 O7  O6A
32 CPA CCP
33 CPB CBP
34 CP9 CEP
35 CP8 CAP
36 CP7 CDP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CA1 .
50 OA1 .
51 CA2 .
52 CA3 .
53 CA4 .
54 CA5 .
55 CA6 .
56 CA7 .
57 CA8 .
58 CA9 .
59 C10 .
60 C11 .
61 C12 .
#
data_8ZB
#
_ligand.id               8ZB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{R},3~{R},4~{S},5~{R.."
#
data_919
#
_ligand.id               919
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[4-({[3-tert-butyl-1-.."
#
data_94R
#
_ligand.id               94R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3beta,14beta,17alpha)-.."
#
data_970
#
_ligand.id               970
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3beta,14beta,17alpha)-.."
#
data_975
#
_ligand.id               975
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-hydroxyethyl)benze.."
#
data_97M
#
_ligand.id               97M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-dihydroxypropy.."
#
data_97Y
#
_ligand.id               97Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(R)-(3,3-dimethyl.."
#
data_9A3
#
_ligand.id               9A3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-8-benzyl-2-hydrope.."
#
data_9AU
#
_ligand.id               9AU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-oxidanyl-3-[(2~{E},6~.."
#
data_9BE
#
_ligand.id               9BE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-benzylthioformamide"
#
data_9BG
#
_ligand.id               9BG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2',5'-GpAp"
#
data_9CA
#
_ligand.id               9CA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9H-CARBAZOLE"
#
data_9CR
#
_ligand.id               9CR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(9cis)-retinoicacid"
#
data_9CS
#
_ligand.id               9CS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2S,3S,4R,6S)-4,6-DI.."
#
data_9DG
#
_ligand.id               9DG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-DEAZAGUANINE"
#
data_9EG
#
_ligand.id               9EG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-DEAZAGUANINE"
#
data_9F2
#
_ligand.id               9F2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Ceftriaxone"
#
data_9F3
#
_ligand.id               9F3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_9FH
#
_ligand.id               9FH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-methyl-1-phenyl-pyraz.."
#
data_9GE
#
_ligand.id               9GE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(~{E})-13-methyltetrade.."
#
data_9HC
#
_ligand.id               9HC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[4-[3-(4-bromophenyl)-3.."
#
data_9JE
#
_ligand.id               9JE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "pentane-1,5-diol"
#
data_9JT
#
_ligand.id               9JT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_9KH
#
_ligand.id               9KH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-carboxymethyl-4-hydro.."
#
data_9KL
#
_ligand.id               9KL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-[3-(benzenecarbo.."
#
data_9MG
#
_ligand.id               9MG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-METHYLGUANINE"
#
data_9OJ
#
_ligand.id               9OJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-{[(2-amino-4-methy.."
#
data_9ON
#
_ligand.id               9ON
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-2-methylpentane.."
#
data_9P7
#
_ligand.id               9P7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-{[(2-aminoquinolin.."
#
data_9PE
#
_ligand.id               9PE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-{[(S)-(2-aminoet.."
#
data_9PL
#
_ligand.id               9PL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,4R)-3-ethyl-4-[(1-m.."
#
data_9PP
#
_ligand.id               9PP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-DIAMINO-(S)-9-[2-(P.."
#
data_9R5
#
_ligand.id               9R5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{R})-6-chloranyl-2,.."
#
data_9RN
#
_ligand.id               9RN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6-anhydro-D-galactose"
#
data_9S8
#
_ligand.id               9S8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6-anhydro-D-galactose"
#
data_9SL
#
_ligand.id               9SL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(3aS,4R,10aS)-2,6-diam.."
#
data_9SZ
#
_ligand.id               9SZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "C42H32O8P2"
#
data_9T6
#
_ligand.id               9T6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[[(1S,3R)-5-oxidanyl-.."
#
data_9TS
#
_ligand.id               9TS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-pent-2-enoicacid"
#
data_9TY
#
_ligand.id               9TY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "cyclopropane-1,1-dicarb.."
#
data_9UE
#
_ligand.id               9UE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Jasplakinolide"
#
data_9UL
#
_ligand.id               9UL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3~{Z})-3-(1-methylpyrr.."
#
data_9V7
#
_ligand.id               9V7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "phenylcarbamicacid"
#
data_9W7
#
_ligand.id               9W7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-chloro-4-nitrophen.."
#
data_9X7
#
_ligand.id               9X7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ethyl2-oxopropanoate"
#
data_9XA
#
_ligand.id               9XA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{6-(tert-butylsulfony.."
#
data_9XX
#
_ligand.id               9XX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-1-(hexadecanoyloxy.."
#
data_9Y0
#
_ligand.id               9Y0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-(((2-aminoethoxy.."
#
data_9Y6
#
_ligand.id               9Y6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-3-phenylprop-2-enal"
#
data_9Y7
#
_ligand.id               9Y7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{3-(3,4-difluoropheny.."
#
data_9YF
#
_ligand.id               9YF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(hexadecanoyloxy.."
#
data_9Z0
#
_ligand.id               9Z0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4,5-dibromo-N-(3-hydrox.."
#
data_9Z9
#
_ligand.id               9Z9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3beta,14beta,17beta,25.."
#
data_9ZK
#
_ligand.id               9ZK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4~{R},7~{R},10~{S},13~.."
#
data_A0O
#
_ligand.id               A0O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-methoxy-8-(3-methylbu.."
#
data_A12
#
_ligand.id               A12
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOMETHYLPHOSPHONIC.."
#
data_A1R
#
_ligand.id               A1R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-{[(S)-{[(2R,3.."
#
data_A2P
#
_ligand.id               A2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-2'-5'-DIPHOSP.."
#
data_A2R
#
_ligand.id               A2R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3R,4R,5R)-5-(6-AMI.."
#
data_A32
#
_ligand.id               A32
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3-NITRO-5-(3-MORPHOLIN.."
#
data_A3D
#
_ligand.id               A3D
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2  
1 C8N   N7N
#
data_A3G
#
_ligand.id               A3G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-deoxy-3'-(glycylamin.."
#
data_A3S
#
_ligand.id               A3S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SERINE-3'-AMINOADENOSINE"
#
data_A3T
#
_ligand.id               A3T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-deoxy-3'-(L-threonyl.."
#
data_A5A
#
_ligand.id               A5A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "'5'-O-(N-(L-ALANYL)-SUL.."
#
data_A5P
#
_ligand.id               A5P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ARABINOSE-5-PHOSPHATE"
#
data_A6L
#
_ligand.id               A6L
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-dihydroxypropyl(9Z).."
#
data_A6R
#
_ligand.id               A6R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-dihydroxypropyl(9Z).."
#
data_A81
#
_ligand.id               A81
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6,6'-(4-nitro-1H-pyrazo.."
#
data_A86
#
_ligand.id               A86
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_A8S
#
_ligand.id               A8S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2Z,4E)-5-[(1S)-1-hydro.."
#
data_AA5
#
_ligand.id               AA5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(3-HYDROXY-2-METHYL-.."
#
data_AAC
#
_ligand.id               AAC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETYLAMINO-ACETICACID"
#
data_AAE
#
_ligand.id               AAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETOACETICACID"
#
data_AB1
#
_ligand.id               AB1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{1-BENZYL-4-[2-(2,6-D.."
#
data_ABH
#
_ligand.id               ABH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2(S)-AMINO-6-BORONOHEXA.."
#
data_ABN
#
_ligand.id               ABN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZYLAMINE"
#
data_ABU
#
_ligand.id               ABU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GAMMA-AMINO-BUTANOICACID"
#
data_ABY
#
_ligand.id               ABY
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'decarboxy-glutathione analog' 
_ligand.name             'decarboxy-glutathione analog'
#
data_AC2
#
_ligand.id               AC2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-HYROXYETHOXYMETHYLGUA.."
#
data_ACD
#
_ligand.id               ACD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ARACHIDONICACID"
#
data_ACE
#
_ligand.id               ACE
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      "acetylgroup/ethanal"
_ligand.name   "Ethanal"
#
data_ACH
#
_ligand.id               ACH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETYLCHOLINE"
#
data_ACI
#
_ligand.id               ACI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-AMINO-4-HYDROXYMETHYL.."
#
data_ACK
#
_ligand.id               ACK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_ACM
#
_ligand.id               ACM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETAMIDE"
#
data_ACN
#
_ligand.id               ACN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETONE"
#
data_ACO
#
_ligand.id               ACO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CEP CDP
2  CDP CEP
3  C   .
4  CH3 .
5  O   .
#
data_ACP
#
_ligand.id               ACP
_ligand.analogue_id      ATP
_ligand.priority         y
_ligand.description      .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C3B O3B
#
data_ACT
#
_ligand.id               ACT
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      "deprotonated-ACY"
_ligand.name             "Deprotonated acetic acid"
#
data_ACV
#
_ligand.id               ACV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-D-(A-AMINOADIPOYL)-L-.."
#
data_ACY
#
_ligand.id               ACY
_ligand.analogue_id      ACT
_ligand.priority         n
_ligand.description      "aceticacid"
_ligand.name   "Acetic acid"
#
data_AD3
#
_ligand.id               AD3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-DEAZA-ADENOSINE"
#
data_AD9
#
_ligand.id               AD9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADPMETAVANADATE"
#
data_ADE
#
_ligand.id               ADE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENINE"
#
data_ADK
#
_ligand.id               ADK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-METHYL-3H-PURIN-6-YLA.."
#
data_ADN
#
_ligand.id               ADN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE"
#
data_ADP
#
_ligand.id               ADP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "ADP"
#
data_ADQ
#
_ligand.id               ADQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-5'-DIPHOSPHAT.."
#
data_AE3
#
_ligand.id               AE3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-ETHOXYETHOXY)ETHANOL"
#
data_AE4
#
_ligand.id               AE4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6,9,12,15-PENTAOXAHEP.."
#
data_AER
#
_ligand.id               AER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Abiraterone"
#
data_AES
#
_ligand.id               AES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-AMINOETHYL)BENZENE.."
#
data_AF
#
_ligand.id               AF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINOFLUORENE"
#
data_AF3
#
_ligand.id               AF3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ALUMINUMFLUORIDE"
#
data_AG2
#
_ligand.id               AG2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AGMATINE"
#
data_AG7
#
_ligand.id               AG7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{2-(4-FLUORO-BENZYL)-.."
#
data_AGA
#
_ligand.id               AGA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-{[{[(2S)-2,3-DIH.."
#
data_AGI
#
_ligand.id               AGI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,7-dihydroxy-2-(4-hydr.."
#
data_AGP
#
_ligand.id               AGP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-DEOXY-2-AMINOGLUCITOL.."
#
data_AGS
#
_ligand.id               AGS
_ligand.analogue_id      ATP
_ligand.priority         y
_ligand.description      .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 S1G O1G
#
data_AH0
#
_ligand.id               AH0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-ACETYLAMINO-4-HYDR.."
#
data_AHD
#
_ligand.id               AHD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-1-HYDROXYBUTANE.."
#
data_AHE
#
_ligand.id               AHE
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CD2 .
2  OE2 .
#
data_AHZ
#
_ligand.id               AHZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINEDIPHOSPHATE5-(.."
#
data_AI1
#
_ligand.id               AI1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-BENZYL-3-(ALPHA-D-GAL.."
#
data_AIC
#
_ligand.id               AIC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,5R,6R)-6-{[(2R)-2-A.."
#
data_AIR
#
_ligand.id               AIR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-AMINOIMIDAZOLERIBONUC.."
#
data_AIX
#
_ligand.id               AIX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,4S)-2-[(1R)-1-{[(2R.."
#
data_AJP
#
_ligand.id               AJP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Digitonin"
#
data_AKG
#
_ligand.id               AKG
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      2-oxoglutaricAcid
_ligand.name             "Oxogluric acid"
#
data_AKR
#
_ligand.id               AKR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACRYLICACID"
#
data_ALD
#
_ligand.id               ALD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(benzyloxy)carbonyl].."
#
data_ALF
#
_ligand.id               ALF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAFLUOROALUMINATEION"
#
data_ALQ
#
_ligand.id               ALQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-METHYL-PROPIONICACID"
#
data_AM2
#
_ligand.id               AM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "APRAMYCIN"
#
data_AMH
#
_ligand.id               AMH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRANS-4-AMINOMETHYLCYCL.."
#
data_AMI
#
_ligand.id               AMI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ALLOSAMIZOLINE"
#
data_AMP
#
_ligand.id               AMP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "AMP"
#
data_AMQ
#
_ligand.id               AMQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-ALPHA-AMINO-3-HYDRO.."
#
data_AMX
#
_ligand.id               AMX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-analog" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  S1P
2  C2  .
3  O2  .
4  N2  .
#
data_AMZ
#
_ligand.id               AMZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AMINOIMIDAZOLE4-CARBOXA.."
#
data_AN2
#
_ligand.id               AN2
_ligand.analogue_id      ADP
_ligand.priority         y
_ligand.description      .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N3B O3B
#
data_ANB
#
_ligand.id               ANB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ANDROSTA-1,4-DIENE-3,17.."
#
data_ANH
#
_ligand.id               ANH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLN-[(4-METHYLPHENY.."
#
data_ANJ
#
_ligand.id               ANJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,6S,7R,8R)-3-{[3-.."
#
data_ANL
#
_ligand.id               ANL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ANILINE"
#
data_ANN
#
_ligand.id               ANN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-METHOXYBENZOICACID"
#
data_ANP
#
_ligand.id               ANP
_ligand.analogue_id      ATP
_ligand.priority         y
_ligand.description      .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N3B O3B
#
data_ANU
#
_ligand.id               ANU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,2'-ANHYDROURIDINE"
#
data_AOV
#
_ligand.id               AOV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,2'-ANHYDROURIDINE"
#
data_AP0
#
_ligand.id               AP0
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C8N   N7N
#
data_AP2
#
_ligand.id               AP2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOMETHYLPHOSPHONIC.."
#
data_AP5
#
_ligand.id               AP5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS(ADENOSINE)-5'-PENTA.."
#
data_APC
#
_ligand.id               APC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIPHOSPHOMETHYLPHOSPHON.."
#
data_APJ
#
_ligand.id               APJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~2~-1H-benzimidazol-5-.."
#
data_APR
#
_ligand.id               APR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-5-DIPHOSPHORI.."
#
data_AQH
#
_ligand.id               AQH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-(6-ami.."
#
data_AQV
#
_ligand.id               AQV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{2-oxo-2-[(4S)-2,2,4-.."
#
data_AR6
#
_ligand.id               AR6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-(6-AMI.."
#
data_ARC
#
_ligand.id               ARC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,7,11,15-TETRAMETHYL-H.."
#
data_ARS
#
_ligand.id               ARS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ARSENIC"
#
data_ART
#
_ligand.id               ART
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ARSENATE"
#
data_AS1
#
_ligand.id               AS1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ARGININOSUCCINATE"
#
data_ASC
#
_ligand.id               ASC
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_VitC
_ligand.name             "Vitamin C"
#
data_ASD
#
_ligand.id               ASD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-ANDROSTENE-3-17-DIONE"
#
data_AT2
#
_ligand.id               AT2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYL4-[(4-METHYLPYRIDI.."
#
data_AT3
#
_ligand.id               AT3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETYLTHIOCHOLINE"
#
data_AT5
#
_ligand.id               AT5
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "UQ1-class"
#
data_ATA
#
_ligand.id               ATA
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "O2'" O12
2  "CC'" C1
3  "O1'" O11
4  "CA'" CA1
5  "N'"  N1
6  "CB'" CB1
7  "CG'" CG1
8  "C'"  CD1
9  N   N2
10 CA  CA2
11 CB  CB2
12 SG  SG2
13 C   C2 
14 O   O2
15 ND  N3
16 CAD CA3
17 CD  C3
18 OD  O31
19 "OT'" O32
20 "O'"  OE1
21 C2  .
22 N1  .
23 C6  .
24 N11 .
25 C12 .
26 C13 .
27 N5  .
28 C4  .
29 N3  .
30 N7  .
31 C8  .
32 C9  .
33 C10 .
#
data_ATP
#
_ligand.id               ATP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   ATP
#
data_ATR
#
_ligand.id               ATR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-MONOPHOSPHOADENOSINE.."
#
data_AU3
#
_ligand.id               AU3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GOLD3+ION"
#
data_AUC
#
_ligand.id               AUC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GOLD(I)CYANIDEION"
#
data_AUD
#
_ligand.id               AUD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Acesulfame"
#
data_AV0
#
_ligand.id               AV0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_AV1
#
_ligand.id               AV1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-(6-ami.."
#
data_AVJ
#
_ligand.id               AVJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N,N-trimethyl-histidine"
#
data_AVU
#
_ligand.id               AVU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3S,4R,5R)-5-(6-ami.."
#
data_AX2
#
_ligand.id               AX2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3,5-triazine-2,4,6-tr.."
#
data_AX7
#
_ligand.id               AX7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-benzimidazol-2-amine"
#
data_AYE
#
_ligand.id               AYE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "prop-2-en-1-amine"
#
data_AYU
#
_ligand.id               AYU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[[(2R,3S,4R,5R)-5-(6-am.."
#
data_AZA
#
_ligand.id               AZA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "8-azaxanthine"
#
data_AZG
#
_ligand.id               AZG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-AMINO-1H-[1,2,3]TRIAZ.."
#
data_AZM
#
_ligand.id               AZM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-ACETAMIDO-1,3,4-THIAD.."
#
data_AZR
#
_ligand.id               AZR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-({[(1Z)-1-(2-amino-1,.."
#
data_AZZ
#
_ligand.id               AZZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-azido-3'-deoxythymid.."
#
data_B12
#
_ligand.id               B12
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_VitB12
_ligand.name             "Vitamin B12"
#
data_B29
#
_ligand.id               B29
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-(3-DIBENZOFURAN-4-YL.."
#
data_B3N
#
_ligand.id               B3N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(dimethylamino)-N-[7-.."
#
data_B3P
#
_ligand.id               B3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[3-(2-HYDROXY-1,1-DIH.."
#
data_B49
#
_ligand.id               B49
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[2-(diethylamino)ethy.."
#
data_B4P
#
_ligand.id               B4P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS(ADENOSINE)-5'-TETRA.."
#
data_B96
#
_ligand.id               B96
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(5-TERT-BUTYL-2-P-TOL.."
#
data_BAB
#
_ligand.id               BAB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS(5-AMIDINO-BENZIMIDA.."
#
data_BAP
#
_ligand.id               BAP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2,3-TRIHYDROXY-1,2,3,.."
#
data_BAT
#
_ligand.id               BAT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(N-HYDROXYAMINO)-2R-I.."
#
data_BAU
#
_ligand.id               BAU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-((2-HYDROXYETHOXY)MET.."
#
data_BAX
#
_ligand.id               BAX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{4-[({[4-CHLORO-3-(TR.."
#
data_BB2
#
_ligand.id               BB2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACTINONIN"
#
data_BCA
#
_ligand.id               BCA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1D C1B
2 C2D C2B
3 O2D O2B
4 C3D C3B
5 O3D O3B
6 P3D P3B
7 O7A O9A
8 O9A O7A
9 C4D C4B
10 O4D O4B
11 C5D C5B
12 O5D O5B
13 C1B .
14 O1B .
15 C2B .
16 C3B .
17 C4B .
18 C5B .
19 O2B .
20 C6B .
21 C7B .
#
data_BCB
#
_ligand.id               BCB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BACTERIOCHLOROPHYLLB"
#
data_BCL
#
_ligand.id               BCL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BACTERIOCHLOROPHYLLA"
#
data_BCN
#
_ligand.id               BCN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BICINE"
#
data_BCO
#
_ligand.id               BCO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C12 C6A
2  N5  N6A
3  N4  N1A
4  C15 C2A
5  N3  N3A
6  C6  C4A
7  C8  C5A
8  N1  N9A
9  C7  C8A
10 N2  N7A 
11 C4  C1B
12 C2  C2B
13 O3  O2B
14 C1  C3B
15 O2  O3B
16 P1  P3B
17 O5  O9A
18 O9  O7A
19 O6  O8A
20 C3  C4B
21 O1  O4B
22 C5  C5B
23 O4  O5B
24 P2  P1A
25 O10 O1A
26 O12 O2A
27 O7  O3A
28 P3  P2A
29 O14 O5A
30 O13 O4A
31 O8  O6A
32 C11 CCP
33 C9  CBP
34 C13 CDP
35 C14 CEP
36 C10 CAP
37 O11 OAP
38 C16 C9P
39 O15 O9P
40 N6  N8P
41 C17 C7P
42 C18 C6P
43 C19 C5P
44 O16 O5P
45 N7  N4P
46 C20 C3P
47 C21 C2P
48 S1  S1P
49 C22 .
50 C23 .
51 O17 .
52 C24 .
53 O25 .
#
data_BCR
#
_ligand.id               BCR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "beta-carotene"
_ligand.name   "Beta carotene"
#
data_BCT
#
_ligand.id               BCT
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
#
data_BCZ
#
_ligand.id               BCZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1-ACETYLAMINO-2-ETHY.."
#
data_BDD
#
_ligand.id               BDD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BROMO-DODECANOL"
#
data_BE7
#
_ligand.id               BE7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4-CARBOXYPHENYL)(CHLOR.."
#
data_BER
#
_ligand.id               BER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BERBERINE"
#
data_BES
#
_ligand.id               BES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3-AMINO-2-HYDROXY-4-.."
#
data_BET
#
_ligand.id               BET
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIMETHYLGLYCINE"
#
data_BEY
#
_ligand.id               BEY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-[(R)-[(1S)-1-ami.."
#
data_BEZ
#
_ligand.id               BEZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZOICACID"
#
data_BF2
#
_ligand.id               BF2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BERYLLIUMDIFLUORIDE"
#
data_BFQ
#
_ligand.id               BFQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IBANDRONATE"
#
data_BFZ
#
_ligand.id               BFZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-BROMO-1-[2-(DIETHYLAM.."
#
data_BHE
#
_ligand.id               BHE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "octyl2-O-(6-deoxy-alpha.."
#
data_BHF
#
_ligand.id               BHF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHENYL-4H-BENZO[H]CHR.."
#
data_BHL
#
_ligand.id               BHL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-BROMOHEXAN-1-OL"
#
data_BHO
#
_ligand.id               BHO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZHYDROXAMICACID"
#
data_BHS
#
_ligand.id               BHS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      H4B-class
#
data_BIB
#
_ligand.id               BIB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BETA-AMINOISOBUTYRATE"
#
data_BIG
#
_ligand.id               BIG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4S)-1-[(4-amino-5H-.."
#
data_BIO
#
_ligand.id               BIO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "HB4 class, BIOPTERIN"
#
data_BJ2
#
_ligand.id               BJ2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-1-[(2~{S})-2-[[.."
#
data_BJE
#
_ligand.id               BJE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,2'-Anhydro-(1-beta-D-.."
#
data_BLA
#
_ligand.id               BLA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BILIVERDINEIXALPHA"
#
data_BLD
#
_ligand.id               BLD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Brassinolide"
#
data_BLG
#
_ligand.id               BLG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-O-(4-O-SULFONYL-N-ACE.."
#
data_BLM
#
_ligand.id               BLM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BLEOMYCINA2"
#
data_BLR
#
_ligand.id               BLR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_BLS
#
_ligand.id               BLS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BLASTICIDINS"
#
data_BM0
#
_ligand.id               BM0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-butyl-3-methyl-1H-imi.."
#
data_BMF
#
_ligand.id               BMF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Bromosporine"
#
data_BML
#
_ligand.id               BML
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-BROMOPHENOL"
#
data_BNI
#
_ligand.id               BNI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(2-OXO-HEXAHYDRO-THIE.."
#
data_BNL
#
_ligand.id               BNL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIPHENYL"
#
data_BNZ
#
_ligand.id               BNZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZENE"
#
data_BO2
#
_ligand.id               BO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-1-(DIHYDROXYBOR.."
#
data_BO3
#
_ligand.id               BO3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BORICACID"
#
data_BO4
#
_ligand.id               BO4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BORATEION"
#
data_BOB
#
_ligand.id               BOB
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C40 .
2 C54 .
3 C55 .
4 O56 .
5 C42 .
6 O60 .
7 C43 .
8 C44 .
9 C45 .
10 C46 .
11 C47 .
#
data_BOC
#
_ligand.id               BOC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TERT-BUTYLHYDROGENCARBO.."
#
data_BPB
#
_ligand.id               BPB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BACTERIOPHEOPHYTINB"
#
data_BPH
#
_ligand.id               BPH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BACTERIOPHEOPHYTINA"
#
data_BPY
#
_ligand.id               BPY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIPHENYL-2,3-DIOL"
#
data_BQ1
#
_ligand.id               BQ1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Bedaquiline"
#
data_BR7
#
_ligand.id               BR7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Bromomemantine"
#
data_BR8
#
_ligand.id               BR8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BARBITURICACID"
#
data_BRJ
#
_ligand.id               BRJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-BROMOETHANOL"
#
data_BRL
#
_ligand.id               BRL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4-THIAZOLIDIINEDIONE,.."
#
data_BRN
#
_ligand.id               BRN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BERENIL"
#
data_BSJ
#
_ligand.id               BSJ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C3  C6A
2  N3  N6A
3  N4  N1A
4  C4  C2A
5  N5  N3A
6  C5  C4A
7  C2  C5A
8  N1  N9A
9  C1  C8A
10 N2  N7A 
11 C11 C1B
12 C12 C2B
13 O12 O2B
14 C13 C3B
15 O13 O3B
16 P1  P3B
17 O16 O9A
18 O15 O7A
19 O14 O8A
20 C14 C4B
21 O17 O4B
22 C15 C5B
23 O21 O5B
24 P2  P1A
25 O23 O1A
26 O22 O2A
27 O24 O3A
28 P3  P2A
29 O32 O5A
30 O32 O4A
31 O33 O6A
32 C41 CCP
33 C42 CBP
34 C43 CDP
35 C44 CEP
36 C45 CAP
37 O45 OAP
38 C46 C9P
39 O46 O9P
40 N46 N8P
41 C47 C7P
42 C48 C6P
43 C49 C5P
44 O49 O5P
45 N49 N4P
46 C50 C3P
47 C51 C2P
48 S1  S1P
49 C52 .
50 C53 .
51 C54 .
52 O57 .
53 N51 .
54 C58 .
55 C59 .
56 C57 .
57 O52 .
58 C56 .
59 O51 .
60 C55 .
61 N50 .
62 C60 .
63 O53 .
64 O54 .
65 C61 .
66 C62 .
67 N52 .
68 C63 .
69 C64 .
70 N53 .
71 C65 .
72 O55 .
73 C66 .
74 O56 . 
#
data_BSU
#
_ligand.id               BSU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-DIPHENYLUREA"
#
data_BTI
#
_ligand.id               BTI
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Covalently bound biotin'
_ligand.name             "Covalently bound biotin"
#
data_BTL
#
_ligand.id               BTL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BETAINEALDEHYDE"
#
data_BTM
#
_ligand.id               BTM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-benzyl-N,N-diethyleth.."
#
data_BTN
#
_ligand.id               BTN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_Biopterin
_ligand.name             "Biotin cofactor"
#
data_BU1
#
_ligand.id               BU1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-BUTANEDIOL"
#
data_BU2
#
_ligand.id               BU2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-BUTANEDIOL"
#
data_BU3
#
_ligand.id               BU3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(R,R)-2,3-BUTANEDIOL"
#
data_BU4
#
_ligand.id               BU4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-butane-1,3-diol"
#
data_BU8
#
_ligand.id               BU8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1~{H}-imidazo[4,5-b]pyr.."
#
data_BUA
#
_ligand.id               BUA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BUTANOICACID"
#
data_BUD
#
_ligand.id               BUD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S)-butane-2,3-diol"
#
data_BVQ
#
_ligand.id               BVQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S)-butane-2,3-diol"
#
data_BX7
#
_ligand.id               BX7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(3-{[5-iodo-4-({3-[(t.."
#
data_BXA
#
_ligand.id               BXA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "bromoaceticacid"
#
data_BXB
#
_ligand.id               BXB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(1,3-benzodioxol-5-yl.."
#
data_BXO
#
_ligand.id               BXO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1Z)-butanaloxime"
#
data_BYC
#
_ligand.id               BYC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C5M C5A
2 C1D C1B
3 C2D C2B
4 O2D O2B
5 C3D C3B
6 O3D O3B
7 P3D P3B
8 C4D C4B
9 O4D O4B
10 C5D C5B
11 O5D O5B
12 O4A O5A
13 O5A O4A
14 CEP CDP
15 CDP CEP
16 C1B .
17 O57 .
18 C2B .
19 C3B .
20 C4B .
21 C5B .
22 C6B .
23 C7B .
#
data_BYG
#
_ligand.id               BYG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CF4 .
2 S1  .
3 CE6 .
4 CE5 .
5 CE4 .
6 CE3 .
7 CE2 .
8 CE1 .
9 OA5 .
10 CF5 .
11 CF6 .
12 CF7 .
13 NA4 .
14 OA3 .
15 OA4 .
16 CI  .
17 NA1 .
18 OA2 .
19 NA3 .
20 CL  .
#
data_BYN
#
_ligand.id               BYN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "hydroxylatedprenyl-FMN"
#
data_BYT
#
_ligand.id               BYT
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      'Bioitilated lysine'
#
data_BYZ
#
_ligand.id               BYZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-bromo-1H-pyrazole"
#
data_BZ2
#
_ligand.id               BZ2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-benzofuran-2-carboxyl.."
#
data_BZB
#
_ligand.id               BZB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZO[B]THIOPHENE-2-BOR.."
#
data_BZI
#
_ligand.id               BZI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZIMIDAZOLE"
#
data_BZJ
#
_ligand.id               BZJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-hydroxynaphthalene-2-.."
#
data_C0R
#
_ligand.id               C0R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CORTICOSTERONE"
#
data_C10
#
_ligand.id               C10
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXAETHYLENEGLYCOLMONOD.."
#
data_C14
#
_ligand.id               C14
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRADECANE"
#
data_C15
#
_ligand.id               C15
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-DODECYL-N,N-DIMETHYL-.."
#
data_C1O
#
_ligand.id               C1O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CU-OLINKAGE"
#
data_C21
#
_ligand.id               C21
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIOPHENE-2-CARBOXYLICA.."
#
data_C2E
#
_ligand.id               C2E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_C2F
#
_ligand.id               C2F
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "Levomefolic acid, FFO-derivative" 
_ligand.name             "Levomefolic acid"
#
data_C2O
#
_ligand.id               C2O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CU-O-CULINKAGE"
#
data_C3P
#
_ligand.id               C3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYTIDINE-3'-MONOPHOSPHATE"
#
data_C3S
#
_ligand.id               C3S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHOLEST-5-EN-3-YLHYDROG.."
#
data_C5J
#
_ligand.id               C5J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "dicarbonimidicdiamide"
#
data_C5P
#
_ligand.id               C5P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYTIDINE-5'-MONOPHOSPHATE"
#
data_C6P
#
_ligand.id               C6P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-({3-HYDROXY-2-METHYL-.."
#
data_C78
#
_ligand.id               C78
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1-[1-(6-CARBAMOYL-CYCL.."
#
data_C7Z
#
_ligand.id               C7Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_C8E
#
_ligand.id               C8E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(HYDROXYETHYLOXY)TRI(ET.."
#
data_C91
#
_ligand.id               C91
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(naphthalen-2-yl)-2-[.."
#
data_CA
#
_ligand.id               CA
_ligand.analogue_id      ?
_ligand.priority         y
_ligand.description      Calcium
_ligand.name             "Calcium ion"
#
data_CA2
#
_ligand.id               CA2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,3R,4R,5S)-1,3,4-TRI.."
#
#
data_CA3
#
_ligand.id               CA3
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O33 O9A
18 O31 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O1A
26 O11 O2A
27 O6  O3A
28 P2  P2A
29 O22 O5A
30 O21 O4A
31 O7  O6A
32 CP9 CCP
33 CP8 CBP
34 CPA CDP
35 CPB CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CA1 .
50 CA3 .
51 CA4 .
52 CA5 .
53 CA2 .
54 OA2 .
55 NT1 .
56 CT1 .
57 CT2 .
58 CT3 .
59 CT4 .
60 CT5 .
61 NT6 .
62 CT6 .
63 C11 .
64 CT9 .
65 CT8 .
66 CT7 .
#
data_CA5
#
_ligand.id               CA5
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O33 O9A
18 O31 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O1A
26 O11 O2A
27 O6  O3A
28 P2  P2A
29 O22 O5A
30 O21 O4A
31 O7  O6A
32 CP9 CCP
33 CP8 CBP
34 CPA CDP
35 CPB CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CA1 .
50 CA2 .
51 OA2 .
52 BR  .
53 CT9 .
54 CT8 .
55 NT1 .
56 CT1 .
57 CT2 .
58 CT3 .
59 CT4 .
60 CT5 .
61 NT6 .
62 CT6 .
63 C11 .
64 CT7 .
#
data_CA6
#
_ligand.id               CA6
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PAR P3B
17 OAU O9A
18 OAS O7A
19 OAT O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PAX P1A
25 OBN O1A
26 OBP O2A
27 OAY O3A
28 PAZ P2A
29 OBO O5A
30 OBM O4A
31 OBA O6A
32 CBB CCP
33 CBC CBP
34 CBQ CDP
35 CBR CEP
36 CBD CAP
37 OBY OAP
38 CBE C9P
39 OBS O9P
40 NBF N8P
41 CBG C7P
42 CBH C6P
43 CB1 C5P
44 OBT O5P
45 NBJ N4P
46 CBK C3P
47 CBL C2P
48 CBU S1P
49 CBV .
50 SBW .
51 OCA .
52 OBZ .
53 CBX .
#
data_CA8
#
_ligand.id               CA8
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PAR P3B
17 OAU O9A
18 OAS O7A
19 OAT O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PAX P1A
25 OBP O1A
26 OBN O2A
27 OAY O3A
28 PAZ P2A
29 OBM O5A
30 OBO O4A
31 OBA O6A
32 CBB CCP
33 CBC CBP
34 CBQ CDP
35 CBR CEP
36 CBD CAP
37 OBY OAP
38 CBE C9P
39 OBS O9P
40 NBF N8P
41 CBG C7P
42 CBH C6P
43 CB1 C5P
44 OBT O5P
45 NBJ N4P
46 CBK C3P
47 CBL C2P
48 CBU S1P
49 CBV .
50 SBW .
51 OCA .
52 OBZ .
53 CBX .
54 CCB .
55 CCC .
56 CCD .
57 CCE .
58 CCF .
#
data_CAA
#
_ligand.id               CAA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  CDP CEP
4  CEP CDP
5  C1  .
6  C2  .
7  O1  .
8  C3  .
9  O3  .
10 C4  .
#
data_CAD
#
_ligand.id               CAD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CACODYLICACID"
#
data_CAH
#
_ligand.id               CAH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-EXO-HYDROXYCAMPHOR"
#
data_CAJ
#
_ligand.id               CAJ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PAR P3B
17 OAU O9A
18 OAS O7A
19 OAT O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PAX P1A
25 OBN O1A
26 OBP O2A
27 OAY O3A
28 PAZ P2A
29 OBM O5A
30 OBO O4A
31 OBA O6A
32 CBB CCP
33 CBC CBP
34 CBQ CDP
35 CBR CEP
36 CBD CAP
37 OCB OAP
38 CBE C9P
39 OBS O9P
40 NBF N8P
41 CBG C7P
42 CBH C6P
43 CB1 C5P
44 OBT O5P
45 NBJ N4P
46 CBK C3P
47 CBL C2P
48 CBU S1P
49 CBV .
50 CBW .
51 OBX .
52 OBZ .
53 CBY .
54 CCA .
#
data_CAM
#
_ligand.id               CAM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CAMPHOR"
#
data_CAO
#
_ligand.id               CAO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  O1P .
#
data_CAQ
#
_ligand.id               CAQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CATECHOL"
#
data_CAU
#
_ligand.id               CAU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-1-(9H-Carbazol-4-y.."
#
data_CAX
#
_ligand.id               CAX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,4S)-4-(2,2-DIHYDROX.."
#
data_CAZ
#
_ligand.id               CAZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACYLATEDCEFTAZIDIME"
#
data_CB1
#
_ligand.id               CB1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(AZIRIDIN-1-YL)-2,4-D.."
#
data_CB3
#
_ligand.id               CB3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "10-PROPARGYL-5,8-DIDEAZ.."
#
data_CB4
#
_ligand.id               CB4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PINACOL[[2-AMINO-ALPHA-.."
#
data_CBD
#
_ligand.id               CBD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CIBACRONBLUE"
#
data_CBE
#
_ligand.id               CBE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-METHYL-N-PHENYL-5,6-D.."
#
data_CBO
#
_ligand.id               CBO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARBENOXOLONE"
#
data_CBY
#
_ligand.id               CBY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COB(II)INAMIDE"
#
data_CCD
#
_ligand.id               CCD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R)-4-HYDROXY-N,N,N-TR.."
#
data_CCH
#
_ligand.id               CCH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class,HEB analog but not mappable as atoms need to be added' 
#
data_CCN
#
_ligand.id               CCN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETONITRILE"
#
data_CCO
#
_ligand.id               CCO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARBOXYMETHYLTHIO-3-(3-.."
#
data_CD
#
_ligand.id               CD
_ligand.analogue_id      ?
_ligand.priority         n
_ligand.description      .
_ligand.name             "Cadmium"
#
data_CD4
#
_ligand.id               CD4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,5R,11R,14R)-5,8,11-.."
#
data_CDC
#
_ligand.id               CDC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-CYTIDYLATE-O'-PHOSPH.."
#
data_CDI
#
_ligand.id               CDI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2C-METHYL-D-ERYTHRITOL2.."
#
data_CDM
#
_ligand.id               CDM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-DIPHOSPHOCYTIDYL-2-C-.."
#
data_CDP
#
_ligand.id               CDP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYTIDINE-5'-DIPHOSPHATE"
#
data_CE1
#
_ligand.id               CE1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-DODECANYLOCTAETHYLENE.."
#
data_CE3
#
_ligand.id               CE3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6R,7R)-3-(acetyloxymet.."
#
data_CE4
#
_ligand.id               CE4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-[(R)-{[(2Z)-2-(2.."
#
data_CED
#
_ligand.id               CED
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-METHYL-2-[2-OXO-1-(2-.."
#
data_CEF
#
_ligand.id               CEF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CEFOTAXIMEGROUP"
#
data_CEL
#
_ligand.id               CEL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[5-(4-METHYLPHENYL)-3.."
#
data_CER
#
_ligand.id               CER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R)-3-HYDROXY-4-OXO.."
#
data_CES
#
_ligand.id               CES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[CARBOXY-(2-FURAN-2-Y.."
#
data_CF0
#
_ligand.id               CF0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "fluoromethane"
#
data_CFF
#
_ligand.id               CFF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CAFFEINE"
#
data_CFH
#
_ligand.id               CFH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,1,1,3,3,3-hexafluorop.."
#
data_CFM
#
_ligand.id               CFM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE-MO-SCLUSTER"
#
data_CFN
#
_ligand.id               CFN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(7)-MO-S(9)-NCLUSTER"
#
data_CFQ
#
_ligand.id               CFQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(2-nitrophenyl)-2,2,2.."
#
data_CH1
#
_ligand.id               CH1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-DEOXY-CYTIDINE-5'-TR.."
#
data_CHB
#
_ligand.id               CHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-CHLORO-4-HYDROXYBENZO.."
#
data_CHD
#
_ligand.id               CHD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'cholicacid'
_ligand.name             "Cholic acid"
#
data_CHL
#
_ligand.id               CHL
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      ChlorophylB
_ligand.name             "Chlorophyl B"
#
data_CHM
#
_ligand.id               CHM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-DICHLORO-PROPAN-2-ONE"
#
data_CHO
#
_ligand.id               CHO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYCOCHENODEOXYCHOLICACID"
#
data_CHT
#
_ligand.id               CHT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHOLINEION"
#
data_CHW
#
_ligand.id               CHW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-chloro-4,6-dihydroxy-.."
#
data_CIC
#
_ligand.id               CIC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  C1P .
4  C1  .
5  C2  .
6  O2  .
7  C3  .
8  O31 .
9  O32 .
10 C4  .
11 C5  .
12 O51 .
13 O52 .
#
data_CIS
#
_ligand.id               CIS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(15Z)-N-((1S,2R,3E)-2-H.."
#
data_CIT
#
_ligand.id               CIT
_ligand.analogue_id      FLC
_ligand.priority         n
_ligand.description      'citric acid'
_ligand.name             "Citric acid"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O1  OA1
2  C1  CAC
3  O2  OA2
4  C2  CA 
5  C3  CB 
6  C4  CG 
7  C5  CGC
8  O3  OG1
9  O4  OG2
10 C6  CBC
11 O5  OB1
12 O6  OB2
13 O7  OHB
#
#
data_CIY
#
_ligand.id               CIY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-3-(4-hydroxy-3-met.."
#
data_CL
#
_ligand.id               CL
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      'Chloride ion'
_ligand.name             "Chloride"
#
data_CL0
#
_ligand.id               CL0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHLOROPHYLLAisomer"
#
data_CL6
#
_ligand.id               CL6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[(2-CHLOROPHENYL)(DIP.."
#
data_CL7
#
_ligand.id               CL7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHLOROPHYLLD"
#
data_CL8
#
_ligand.id               CL8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHLORAMPHENICOLSUCCINATE"
#
data_CLA
#
_ligand.id               CLA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Chlorophyl A"
#
data_CLF
#
_ligand.id               CLF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(8)-S(7)CLUSTER"
#
data_CLM
#
_ligand.id               CLM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHLORAMPHENICOL"
#
data_CLQ
#
_ligand.id               CLQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N4-(7-CHLORO-QUINOLIN-4.."
#
data_CLR
#
_ligand.id               CLR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      cholesterol
_ligand.name             "Cholesterol"
#
data_CM5
#
_ligand.id               CM5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-CYCLOHEXYL-1-PENTYL-B.."
#
data_CMC
#
_ligand.id               CMC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  .
2  C2  .
3  O21 .
4  O22 .
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PAR P3B
17 OAU O9A
18 OAS O7A
19 OAT O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PAX P1A
25 OBN O1A
26 OBP O2A
27 OAY O3A
28 PAZ P2A
29 OBO O5A
30 OBM O4A
31 OBA O6A
32 CBB CCP
33 CBC CBP
34 CBQ CDP
35 CBR CEP
36 CBD CAP
37 OBY OAP
38 CBE C9P
39 OBS O9P
40 NBF N8P
41 CBG C7P
42 CBH C6P
43 CB1 C5P
44 OBT O5P
45 NBJ N4P
46 CBK C3P
47 CBL C2P
48 CBU S1P
49 CBV .
50 SBW .
51 OCA .
52 OBZ .
53 CBX .
#
data_CMK
#
_ligand.id               CMK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_CMO
#
_ligand.id               CMO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Carbon monoxide"
#
data_CMP
#
_ligand.id               CMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-3',5'-CYCLIC-.."
#
data_cmpnd
#
_ligand.id               cmpnd
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-3',5'-CYCLIC-.."
#
data_CMQ
#
_ligand.id               CMQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~2~-[(BENZYLOXY)CARBON.."
#
data_CMY
#
_ligand.id               CMY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6-AMINOHEXYL)CARBAMICA.."
#
data_CMX
#
_ligand.id               CMX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  S1P
2  C2  .
3  O21 .
4  O22 .
#
data_CNA
#
_ligand.id               CNA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARBA-NICOTINAMIDE-ADEN.."
#
data_CNC
#
_ligand.id               CNC
_ligand.analogue_id      B12
_ligand.priority         y
_ligand.description      'Cofactor VitB12 with cyanide'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1A .
2 N1A .
#
data_CND
#
_ligand.id               CND
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_CNH
#
_ligand.id               CNH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXY-2-METHYLPROPA.."
#
data_CNI
#
_ligand.id               CNI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-nitro-2,3-dioxo-2,3-d.."
#
data_CNL
#
_ligand.id               CNL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3,3-TRIMETHYL-2-OXABI.."
#
data_CO
#
_ligand.id               CO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "COBALT(II)ION"
_ligand.name             "Cobalt"
#
data_CO2
#
_ligand.id               CO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARBONDIOXIDE"
#
data_CO3
#
_ligand.id               CO3
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   "Carbonate ion"
#
data_CO6
#
_ligand.id               CO6
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O7A O8A
2  O8A O7A
3  O2A O1A
4  O1A O2A
5  C1  .
6  O1  .
7  C3  .
8  C2  .
9  C4  .
#
data_CO8
#
_ligand.id               CO8
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  CEP CDP
4  CDP CEP
5  "C1'" .
6  "C2'" .
7  "C3'" .
8  "C4'" .
9  "C5'" .
10 "C6'" . 
11 "C7'" .
12 "C8'" .
#
data_COA
#
_ligand.id               COA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_CoA
_ligand.name   "Coenzyme A"
#
data_COB
#
_ligand.id               COB
_ligand.analogue_id      B12
_ligand.priority         y
_ligand.description      'methyl-bound VitB12'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1A .
#
data_COD
#
_ligand.id               COD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "dephospho-CoA" 
_ligand.name   "Dephospho Coenzyme A"
#
data_COF
#
_ligand.id               COF
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1I .
2  C2I .
3  O1I .
4  C3I .
5  F1I .
6  F2I .
7  F3I .
#
data_COH
#
_ligand.id               COH
_ligand.analogue_id      HEM
_ligand.priority         y
_ligand.description      HEA-class
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CO FE
#
data_COI
#
_ligand.id               COI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-OXO-4-METHYLPENTANOIC.."
#
data_COM
#
_ligand.id               COM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_CoM
_ligand.name   "Coenzyme M"
#
data_COO
#
_ligand.id               COO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 O8A O9A
8 O9A O8A
9 C4X C4B
10 O4X O4B
11 C5X C5B
12 O5X O5B
13 O2A O1A
14 O1A O2A
15 O4A O5A
16 O5A O4A
17 OBA O6A
18 C12 CCP
19 C11 CBP
20 C15 CDP
21 C14 CEP
22 C13 CAP
23 O1  OAP
24 C1  C9P
25 O2  O9P
26 N1  N8P
27 C2  C7P
28 C3  C6P
29 C4  C5P
30 O3  O5P
31 N2  N4P
32 C5  C3P
33 C6  C2P
34 S1  S1P
35 C7  .
36 O4  .
37 C8  .
38 C9  .
39 C10 .
#
data_COS
#
_ligand.id               COS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COENZYMEAPERSULFIDE"
#
data_COT
#
_ligand.id               COT
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  PC  P3B
2  O18 O8A
3  O19 O9A
4  O17 O7A
5  PA  P1A
6  O15 O1A
7  O16 O2A
8  O14 O3A
9  PB  P2A
10 O13 O5A 
11 O12 O4A
12 O11 O6A
13 CGP CCP
14 CDP CBP
15 CEP CDP
16 CFP CEP
17 CBP CAP
18 OCP OAP
19 OAP O9P
20 C4P C5P
21 N3P N4P
22 C2P C3P
23 C1P C2P
24 S   S1P
25 C6T .
26 C4T .
27 O5T .
28 N3T .
29 C2T .
30 C1T .
31 CGT .
32 C14 .
33 N1  .
34 C12 .
35 C11 .
36 C13 .
37 C16 .
38 C17 .
39 C15 . 
#
data_COU
#
_ligand.id               COU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COUMARIN"
#
data_COW
#
_ligand.id               COW
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O1A
26 O11 O2A
27 O6  O3A
28 P2  P2A
29 O22 O5A
30 O21 O4A
31 O7  O6A
32 C8B CCP
33 C8A CBP
34 C89 CDP
35 C88 CEP
36 C87 CAP
37 O83 OAP
38 C86 C9P
39 O82 O9P
40 N82 N8P
41 C85 C7P
42 C84 C6P
43 C83 C5P
44 O81 O5P
45 N81 N4P
46 C82 C3P
47 C81 C2P
48 S   S1P
49 C78 .
50 O79 .
51 C77 .
52 C76 .
53 C75 .
54 C74 .
55 C73 .
56 C72 .
57 N71 .
#
data_COY
#
_ligand.id               COY
_ligand.analogue_id      B12
_ligand.priority         y
_ligand.description      B12_class
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C75 .
2  C74 .
3  C73 .
4  C72 .
5  C71 .
6  N9A .
7  N7A .
8  N6A .
9  N3A .
10 N1A .
11 C8A .
12 C6A .
13 C5A .
14 C4A .
15 C2A .
#
data_COZ
#
_ligand.id               COZ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "CoA with wrong chirality on CAP" 
#
data_CP
#
_ligand.id               CP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORICACIDMONO(FORM.."
#
data_CP6
#
_ligand.id               CP6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(4-CHLORO-PHENYL)-6-E.."
#
data_CPF
#
_ligand.id               CPF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-CYCLOPROPYL-6-FLUORO-.."
#
data_CPH
#
_ligand.id               CPH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-5-deoxy-1-O-methyl.."
#
data_CPJ
#
_ligand.id               CPJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS-1,2-{[(Z)-2-CARBOXY.."
#
data_CPL
#
_ligand.id               CPL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-PALMITOYL-2-LINOLEOYL.."
#
data_CPQ
#
_ligand.id               CPQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N-BIS(3-D-GLUCONAMIDO.."
#
data_CPS
#
_ligand.id               CPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(3-CHOLAMIDOPROPYL)D.."
#
data_CPT
#
_ligand.id               CPT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Cisplatin"
#
data_CPZ
#
_ligand.id               CPZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(4-CHLOROPHENYL)IMIDA.."
#
data_CQA
#
_ligand.id               CQA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(7-CHLOROQUINOLIN-4-.."
#
data_CQG
#
_ligand.id               CQG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "pyridin-4-ol"
#
data_CQX
#
_ligand.id               CQX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S,4S,5S,6R)-2-(2-d.."
#
data_CR
#
_ligand.id               CR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHROMIUMION"
#
data_CRB
#
_ligand.id               CRB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1R-(1ALPHA,3BETA,4ALPH.."
#
data_CRD
#
_ligand.id               CRD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-BUT-2-ENAL"
#
data_CRH
#
_ligand.id               CRH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-HYDRO-1-OXY-3,4-HYD.."
#
data_CRM
#
_ligand.id               CRM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[8-((2S,3S,4R)-2,3,4,.."
#
data_CRN
#
_ligand.id               CRN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(E)-AMINO(IMINO)METH.."
#
data_CRS
#
_ligand.id               CRS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "M-CRESOL"
#
data_CRT
#
_ligand.id               CRT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPIRILLOXANTHIN"
#
data_CS2
#
_ligand.id               CS2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MANNONICACID"
#
data_CSC
#
_ligand.id               CSC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(3-ACETOXYMETHYL-2-CA.."
#
data_CT4
#
_ligand.id               CT4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[(2-chloro-1,3-thiazo.."
#
data_CTC
#
_ligand.id               CTC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-CHLOROTETRACYCLINE"
#
data_CTN
#
_ligand.id               CTN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-1-BETA-D-RIBOFU.."
#
data_CTP
#
_ligand.id               CTP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYTIDINE-5'-TRIPHOSPHATE"
#
data_CTS
#
_ligand.id               CTS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CASTANOSPERMINE"
#
data_CTX
#
_ligand.id               CTX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(Z)-2-[4-(1,2)-DIPHENYL.."
#
data_CU
#
_ligand.id               CU
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Copper (II) ion"
#
data_CU1
#
_ligand.id               CU1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COPPER(I)ION"
#
data_CUA
#
_ligand.id               CUA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Dinuclear copper ion"
#
data_CUO
#
_ligand.id               CUO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CU2-O2CLUSTER"
#
data_CUV
#
_ligand.id               CUV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Fe(4)-Ni(1)-S(4)cluster.."
#
data_CUZ
#
_ligand.id               CUZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(MU-4-SULFIDO)-TETRA-NU.."
#
data_CVI
#
_ligand.id               CVI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CRYSTALVIOLET"
#
data_CVM
#
_ligand.id               CVM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYMAL-4"
#
data_CWB
#
_ligand.id               CWB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-methyl-N-[(1R,5S)-9-m.."
#
data_CX9
#
_ligand.id               CX9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,7-DIMETHYL-1-[3-(3-ME.."
#
data_CXE
#
_ligand.id               CXE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTAETHYLENEGLYCOLMONO.."
#
data_CXP
#
_ligand.id               CXP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOHEXANEPROPIONICACID"
#
data_CXS
#
_ligand.id               CXS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-CYCLOHEXYL-1-PROPYLSU.."
#
data_CXT
#
_ligand.id               CXT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Carboxyatractyloside"
#
data_CYC
#
_ligand.id               CYC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHYCOCYANOBILIN"
#
data_CYH
#
_ligand.id               CYH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOHEXANONE"
#
data_CYN
#
_ligand.id               CYN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYANIDEION"
#
data_CYT
#
_ligand.id               CYT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-AMINOPYRIMIDIN-2(1H)-.."
#
data_CYZ
#
_ligand.id               CYZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOTHIAZIDE"
#
data_CZA
#
_ligand.id               CZA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6AR,11AS,11BR)-10-ACET.."
#
data_CZF
#
_ligand.id               CZF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[[(2~{R},3~{S},4~{R},5~.."
#
data_CZH
#
_ligand.id               CZH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "C2-HYDROPEROXY-COELENTE.."
#
data_D10
#
_ligand.id               D10
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DECANE"
#
data_D12
#
_ligand.id               D12
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DODECANE"
#
data_D15
#
_ligand.id               D15
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(5-{[(2S)-4-amino-2-(.."
#
data_D16
#
_ligand.id               D16
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TOMUDEX"
#
data_D1D
#
_ligand.id               D1D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S,5S)-1,2-DITHIANE-4,.."
#
data_D1X
#
_ligand.id               D1X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-dioxo-1,2,3,6-tetra.."
#
data_D3O
#
_ligand.id               D3O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-dioxo-1,2,3,6-tetra.."
#
data_D3Y
#
_ligand.id               D3Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-deoxy-3'-(D-tyrosyla.."
#
data_D48
#
_ligand.id               D48
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "naphthalene-2,3-diol"
#
data_D4T
#
_ligand.id               D4T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_D5M
#
_ligand.id               D5M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYADENOSINE-5'-MO.."
#
data_D6Q
#
_ligand.id               D6Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[4,5-bis(fluoranyl)-2.."
#
data_D7K
#
_ligand.id               D7K
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "inhibitor,TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "N1," "N1'"
2  "C2," "C2'"
3  "N3," "N3'"
4  "N4," "N4'"
5  "C4," "C4'"
6  "C5," "C5'"
7  "C6," "C6'"
8  "C7," "C7'"
9  C03 C4
10 C04 C5
11 C02 C2
12 C05 C6
13 C01 C7
14 O01 O7
15 C7  .
16 O7  .
17 C2  .
18 C3  .
19 C4  .
20 C5  .
21 C6  .
22 C1  .
23 P8  .
24 O11 .
25 O12 .
26 O9  .
27 C10 .
#
data_D8F
#
_ligand.id               D8F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4-nitrophenyl)hexanoate"
#
data_D8U
#
_ligand.id               D8U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4-nitrophenyl)hexanoate"
#
data_D8W
#
_ligand.id               D8W
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[(phenylsulfonyl)amin.."
#
data_D96
#
_ligand.id               D96
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(2-amino-4-oxo-4,.."
#
data_DA8
#
_ligand.id               DA8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "octyl3-deoxy-2-O-(6-deo.."
#
data_DAD
#
_ligand.id               DAD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2',3'-DIDEOXYADENOSINE-.."
#
data_DAO
#
_ligand.id               DAO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LAURICACID"
#
data_DAT
#
_ligand.id               DAT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYADENOSINE-5'-DI.."
#
data_DAU
#
_ligand.id               DAU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'DEOXY-THYMIDINE-5'-DI.."
#
data_DB8
#
_ligand.id               DB8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(2,4-dichloro-5-meth.."
#
data_DBH
#
_ligand.id               DBH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-DIHYDROXY-BENZOICACID"
#
data_DBV
#
_ligand.id               DBV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "15,16-DIHYDROBILIVERDIN"
#
data_DCA
#
_ligand.id               DCA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Desulfo-CoA'
_ligand.description      "Desulfo-coenzyme A"
#
#
data_DCC
#
_ligand.id               DCC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
_ligand.description      "Dodecyl-coenzyme A"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O1A
26 O11 O2A
27 O6  O3A
28 P2  P2A
29 O22 O5A
30 O21 O4A
31 O7  O6A
32 CPA CCP
33 CPB CBP
34 CP9 CDP
35 CP7 CEP
36 CP8 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CA1 .
50 OA1 .
51 CA2 .
52 CA3 .
53 CA4 .
54 CA5 .
55 CA6 .
56 CA7 .
57 CA8 .
58 CA9 .
59 C10 .
60 C11 .
61 C12 .
#
data_DCD
#
_ligand.id               DCD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIETHYLCARBAMODITHIOICA.."
#
data_DCE
#
_ligand.id               DCE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DICHLOROETHANE"
#
data_DCM
#
_ligand.id               DCM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYCYTIDINE-5'-MON.."
#
data_DCP
#
_ligand.id               DCP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYCYTIDINE-5'-TRI.."
#
data_DCQ
#
_ligand.id               DCQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-decyl-5,6-dimethoxy-3.."
#
data_DCR
#
_ligand.id               DCR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "icosanoicacid"
#
data_DCS
#
_ligand.id               DCS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-[3-HYDROXY-2-METHYL-5.."
#
data_DCW
#
_ligand.id               DCW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DICYCLOHEXYLUREA"
#
data_DD6
#
_ligand.id               DD6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,3'R,5R,6S,7cis)-7',.."
#
data_DD9
#
_ligand.id               DD9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "nonane"
#
data_DDF
#
_ligand.id               DDF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,10-DIDEAZATETRAHYDROF.."
#
data_DDH
#
_ligand.id               DDH
_ligand.analogue_id      HEC
_ligand.priority         y
_ligand.description      HEA-class
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 OCB .
2 OCC .
#
data_DDQ
#
_ligand.id               DDQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DECYLAMINE-N,N-DIMETHYL.."
#
data_DDR
#
_ligand.id               DDR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-hydroxypropane-1.."
#
data_DDS
#
_ligand.id               DDS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_DEA
#
_ligand.id               DEA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-ERITADENINE"
#
data_DEB
#
_ligand.id               DEB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-DEOXYERYTHRONOLIDEB"
#
data_DEP
#
_ligand.id               DEP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIETHYLPHOSPHONATE"
#
data_DEQ
#
_ligand.id               DEQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEQUALINIUM"
#
data_DES
#
_ligand.id               DES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIETHYLSTILBESTROL"
#
data_DET
#
_ligand.id               DET
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UNDECYLAMINE-N,N-DIMETH.."
#
data_DEX
#
_ligand.id               DEX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEXAMETHASONE"
#
data_DFP
#
_ligand.id               DFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIISOPROPYLPHOSPHONATE"
#
data_DG1
#
_ligand.id               DG1
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N1     N1A
2  C2     C2A
3  N3     N3A
4  C4     C4A
5  C5     C5A
6  C6     C6A
7  N6     N6A
8  N7     N7A
9  C8     C8A
10 N9     N9A
11 CBY    C1B   
12 CBW    C2B   
13 OBH    O2B
14 PCB    .
15 OAK    .
16 OAL    .
17 OAE    .
18 CBS    C3B   
19 OAJ    O3B
20 OBG    O4B
21 CBV    C4B   
22 CAY    C5B
23 OBE    O5B
24 PCD    PA   
25 OAG    O1A
26 OAN    O2A
27 OBI    O3
28 PCC    PN   
29 OAM    O2N
30 OAF    O1N
31 "O5'"  O5D
32 "C5'"  C5D
33 "C4'"  C4D   
34 "O4'"  O4D
35 "C3'"  C3D   
36 "O3'"  O3D
37 "C2'"  C2D   
38 "O2'"  O2D
39 "C1'"  C1D   
40 NBZ    N1N
41 CAP    C6N
42 CAO    C5N
43 CAQ    C2N
44 CBL    C3N
45 CBJ    C7N
46 OAC    O7N
47 NAA    N7N
48 CBT    C4N
49 CBK    .
50 OAD    .
51 CBN    .
52 CAT    .
53 CAR    .
54 NAZ    .
55 CAS    .
56 CAU    .
#
data_DG2
#
_ligand.id               DG2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-diphosphoglyce.."
#
data_DG3
#
_ligand.id               DG3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-3'-DIDEOXYGUANOSINE-.."
#
data_DGA
#
_ligand.id               DGA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIACYLGLYCEROL"
#
data_DGF
#
_ligand.id               DGF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,5R)-2-[(2S,3R)-3-hy.."
#
data_DGG
#
_ligand.id               DGG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[GLYCEROLYLPHOSPHONYL.."
#
data_DGJ
#
_ligand.id               DGJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,4R,5S)-2-(hydrox.."
#
data_DGP
#
_ligand.id               DGP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYGUANOSINE-5'-MO.."
#
data_DGT
#
_ligand.id               DGT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYGUANOSINE-5'-TR.."
#
data_DGZ
#
_ligand.id               DGZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-((2R,3S,6S,18S,21S)-2.."
#
data_DHB
#
_ligand.id               DHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,4-DIHYDROXYBENZOICACID"
#
data_DHE
#
_ligand.id               DHE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEME-D,HEA-class'
_ligand.name             "Heme D"
#
data_DHF
#
_ligand.id               DHF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIHYDROFOLICACID"
#
data_DHK
#
_ligand.id               DHK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-DEHYDROSHIKIMATE"
#
data_DHS
#
_ligand.id               DHS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-AMINO-4,5-DIHYDROXY-C.."
#
data_DHT
#
_ligand.id               DHT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-ALPHA-DIHYDROTESTOSTE.."
#
data_DHY
#
_ligand.id               DHY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,4-DIHYDROXYPHENYL).."
#
data_DIB
#
_ligand.id               DIB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-AMINO-(DIMETHYLPROPYL.."
#
data_DIF
#
_ligand.id               DIF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[2,6-DICHLOROPHENYL)A.."
#
data_DIH
#
_ligand.id               DIH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-4-HYDROXYMETH.."
#
data_DIO
#
_ligand.id               DIO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-DIETHYLENEDIOXIDE"
#
data_DIP
#
_ligand.id               DIP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIPENTYLAMINE"
#
data_DIU
#
_ligand.id               DIU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXY-3,5-DIIODO-BE.."
#
data_DJM
#
_ligand.id               DJM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXY-3,5-DIIODO-BE.."
#
data_DKA
#
_ligand.id               DKA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DECANOICACID"
#
data_DKF
#
_ligand.id               DKF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "hexane-1,1-diol"
#
data_DKI
#
_ligand.id               DKI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-AMINO-3-{[4-(AMINOSUL.."
#
data_DLU
#
_ligand.id               DLU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R,12aS)-N-(2,4-difluo.."
#
data_DLX
#
_ligand.id               DLX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(2~{E},6~{E},10~{Z},.."
#
data_DLZ
#
_ligand.id               DLZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-(6,7-dimethyl.."
#
data_DM1
#
_ligand.id               DM1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DAUNOMYCIN"
#
data_DM2
#
_ligand.id               DM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DOXORUBICIN"
#
data_DM5
#
_ligand.id               DM5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IDARUBICIN"
#
data_DMA
#
_ligand.id               DMA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIMETHYLALLYLDIPHOSPHATE"
#
data_DME
#
_ligand.id               DME
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DECAMETHONIUMION"
#
data_DMF
#
_ligand.id               DMF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIMETHYLFORMAMIDE"
#
data_DMG
#
_ligand.id               DMG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N-DIMETHYLGLYCINE"
#
data_DMJ
#
_ligand.id               DMJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-DEOXYMANNOJIRIMYCIN"
#
data_DMN
#
_ligand.id               DMN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIMETHYLAMINE"
#
data_DMY
#
_ligand.id               DMY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DISTAMYCINA"
#
data_DN4
#
_ligand.id               DN4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NAD analog"
loop_
_modification.id
_modification.atom1
_modification.atom2
1   O3X .
2   O2X .
3   O1X .
4   P2B .
5   O8N N7N
#
data_DN6
#
_ligand.id               DN6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-(1H-tetrazol-5-yl).."
#
data_DN8
#
_ligand.id               DN8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-bromo-N-[3-(1H-tetraz.."
#
data_DNA
#
_ligand.id               DNA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-dihydroxy-2-naphtho.."
#
data_DNC
#
_ligand.id               DNC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5-DINITROCATECHOL"
#
data_DND
#
_ligand.id               DND
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NICOTINICACIDADENINEDIN.."
#
data_DNF
#
_ligand.id               DNF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4-DINITROPHENOL"
#
data_DO3
#
_ligand.id               DO3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "10-((2R)-2-HYDROXYPROPY.."
#
data_DOD
#
_ligand.id               DOD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEUTERATEDWATER"
#
data_DOG
#
_ligand.id               DOG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIGOXIGENIN"
#
data_DOL
#
_ligand.id               DOL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(2-DIETHYLAMINO-ETHAN.."
#
data_DOR
#
_ligand.id               DOR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S)-2,6-DIOXOHEXAHYDRO.."
#
data_DOW
#
_ligand.id               DOW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2R,3S,4R,6S)-4,6-di.."
#
data_DP1
#
_ligand.id               DP1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-N(OMEGA)-NITROARGININ.."
#
data_DP6
#
_ligand.id               DP6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-HYDROXY-5-{[(R)-.."
#
data_DP9
#
_ligand.id               DP9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-N(OMEGA)-NITROARGININ.."
#
data_DPF
#
_ligand.id               DPF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIETHYLHYDROGENPHOSPHATE"
#
data_DPG
#
_ligand.id               DPG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORICACID2,3-BIS-(.."
#
data_DPM
#
_ligand.id               DPM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_Dipyrromethane
_ligand.name   "Cofactor Dipyrromethane"
#
data_DPO
#
_ligand.id               DPO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIPHOSPHATE"
#
data_DPV
#
_ligand.id               DPV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "dodecyl2-(trimethylammo.."
#
data_DQA
#
_ligand.id               DQA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3,4-TRIHYDROXY-5-OXO-.."
#
data_DQY
#
_ligand.id               DQY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(dimethyl-lambda~4~-s.."
#
data_DR7
#
_ligand.id               DR7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,8S,9S,12S)-3,12-BIS.."
#
data_DS8
#
_ligand.id               DS8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S},3~{S},4~{R},5~{S.."
#
data_DSD
#
_ligand.id               DSD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-(CARBOXYAMINO)-8-AMIN.."
#
data_DSH
#
_ligand.id               DSH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-S-(3-aminopropyl)-5'.."
#
data_DSQ
#
_ligand.id               DSQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S},3~{S},4~{R},5~{S.."
#
data_DST
#
_ligand.id               DST
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Dimethylallyl pyrophosphate analog'
#
data_DSZ
#
_ligand.id               DSZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(L-alpha-aspartyls.."
#
data_DTB
#
_ligand.id               DTB
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Biotin precursor'
_ligand.name             "D-desthiobiotin"
#
data_DTC
#
_ligand.id               DTC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BISHYDROXY[2H-1-BENZOPY.."
#
data_DTD
#
_ligand.id               DTD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DITHIANEDIOL"
#
data_DTK
#
_ligand.id               DTK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S},3~{S},4~{R},5~{S.."
#
data_DTL
#
_ligand.id               DTL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-TREITOL"
#
data_DTN
#
_ligand.id               DTN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DITHIONITE"
#
data_DTP
#
_ligand.id               DTP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   "DTP"
#
data_DTU
#
_ligand.id               DTU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S)-1,4-DIMERCAPTOB.."
#
data_DTV
#
_ligand.id               DTV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S)-1,4-DIMERCAPTOB.."
#
data_DUC
#
_ligand.id               DUC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIHYDROPYRIMIDINE-2,4(1.."
#
data_DUD
#
_ligand.id               DUD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEOXYURIDINE-5'-DIPHOSP.."
#
data_DUP
#
_ligand.id               DUP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_DUR
#
_ligand.id               DUR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXYURIDINE"
#
data_DUT
#
_ligand.id               DUT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEOXYURIDINE-5'-TRIPHOS.."
#
data_DVT
#
_ligand.id               DVT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DECAVANADATE"
#
data_DW0
#
_ligand.id               DW0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,1'-PROPANE-1,3-DIYLBI.."
#
data_DWZ
#
_ligand.id               DWZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4S)-4-{[(3S,5S)-.."
#
data_DX4
#
_ligand.id               DX4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-amino-1,9-dihydro-6H-.."
#
data_DX5
#
_ligand.id               DX5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-XYLITOL-5-PHOSPHATE"
#
data_DXC
#
_ligand.id               DXC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3ALPHA,5BETA,12ALPHA)-.."
#
data_DXE
#
_ligand.id               DXE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIMETHOXYETHANE"
#
data_DXP
#
_ligand.id               DXP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-DEOXY-D-XYLULOSE-5-PH.."
#
data_DXT
#
_ligand.id               DXT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S,4AR,5S,5AR,6R,12AS).."
#
data_DXX
#
_ligand.id               DXX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLMALONICACID"
#
data_DYD
#
_ligand.id               DYD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,5S)-hexane-2,5-diol"
#
data_DZ4
#
_ligand.id               DZ4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxy-5'-O-[(R)-hydr.."
#
data_DZP
#
_ligand.id               DZP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-CHLORO-1-METHYL-5-PHE.."
#
data_E2Q
#
_ligand.id               E2Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-nitro-2,3-bis(oxidany.."
#
data_E3U
#
_ligand.id               E3U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6aR)-3,4,6a,10-tetraki.."
#
data_E4M
#
_ligand.id               E4M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_E4U
#
_ligand.id               E4U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_E4Z
#
_ligand.id               E4Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Baloxaviracid"
#
data_E5S
#
_ligand.id               E5S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-({2-benzyl-6-[(3.."
#
data_E64
#
_ligand.id               E64
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[N-[1-HYDROXYCARBOXYE.."
#
data_E8N
#
_ligand.id               E8N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ethyl-1-methyl-cycloh.."
#
data_E9P
#
_ligand.id               E9P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-ETHYL-2-PHENOXYPHENOL"
#
data_E9U
#
_ligand.id               E9U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-ETHYL-2-PHENOXYPHENOL"
#
data_EAA
#
_ligand.id               EAA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHACRYNICACID"
#
data_EAD
#
_ligand.id               EAD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_EAE
#
_ligand.id               EAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1~{Z})-1-(3-ethyl-5-me.."
#
data_EB4
#
_ligand.id               EB4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N',N''-[(3S,7S,11S)-2.."
#
data_EBP
#
_ligand.id               EBP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIETHYL4-METHYLBENZYLPH.."
#
data_ECH
#
_ligand.id               ECH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "beta,beta-caroten-4-one"
#
data_ECL
#
_ligand.id               ECL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[(2R)-2-[(4-chloroben.."
#
data_ECN
#
_ligand.id               ECN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[(2S)-2-[(4-CHLOROBEN.."
#
data_EDG
#
_ligand.id               EDG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-DIDEOXY-1,4-IMINO-L.."
#
data_EDK
#
_ligand.id               EDK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-3-[4-[2-[methyl.."
#
data_EDN
#
_ligand.id               EDN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANE-1,2-DIAMINE"
#
data_EDT
#
_ligand.id               EDT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{[-(BIS-CARBOXYMETHYL-A.."
#
data_EEE
#
_ligand.id               EEE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYLACETATE"
#
data_EEM
#
_ligand.id               EEM
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 SE SD   
#
data_EF2
#
_ligand.id               EF2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-Thalidomide"
#
data_EFO
#
_ligand.id               EFO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OligomycinA"
#
data_EFZ
#
_ligand.id               EFZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(-)-6-CHLORO-4-CYCLOPRO.."
#
data_EGC
#
_ligand.id               EGC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-{2-[2-(2-{2-[2-(2-.."
#
data_EGY
#
_ligand.id               EGY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R,7R)-4-hydroxy-N,N,N.."
#
data_EHZ
#
_ligand.id               EHZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{S}-[2-[3-[[(2~{R})-3,.."
#
data_EIC
#
_ligand.id               EIC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LINOLEICACID"
#
data_EIP
#
_ligand.id               EIP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXY-3-METHYLBUTYL.."
#
data_EJN
#
_ligand.id               EJN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{R},3~{S},4~{S},5~{S.."
#
data_EL5
#
_ligand.id               EL5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Biliverdin"
#
data_ELA
#
_ligand.id               ELA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "9-OCTADECENOICACID"
#
data_EMC
#
_ligand.id               EMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYLMERCURYION"
#
data_EMO
#
_ligand.id               EMO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-METHYL-1,6,8-TRIHYDRO.."
#
data_EMT
#
_ligand.id               EMT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(ETHYLMERCURI-THIO)-B.."
#
data_EN0
#
_ligand.id               EN0
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "inhibitor,TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C01 CM2
2  C02 "C2'"
3  N03 "N1'"
4  N34 "N3'"
5  C32 "C4'"
6  N33 "N4'"
7  C04 "C6'"
8  C05 "C5'"
9  C06 "C7'"
10 N07 N3
11 C30 C4
12 C31 CM4
13 C18 C5
14 S17 S1
15 C08 C2
16 C19 C6
17 C20 C7
18 O21 O7
19 O29 O1A
20 O23 O2A
21 P22 PA
22 O24 O3A
23 P25 PB
24 O17 O2B
25 O26 O1B
26 O28 O3B
27 C09 .
28 O10 .
29 C11 .
30 F12 .
31 P13 .
32 O14 .
33 O15 .
34 O16 .
#
data_ENA
#
_ligand.id               ENA
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C10 .
2  C9  .
3  N6  N6A
4  C6  C6A
5  N1  N1A
6  C2  C2A
7  N3  N3A
8  C8  C8A
9  N9  N9A
10 C4  C4A
11 N7  N7A
12 C5  C5A
13 "C1'" C1B
14 "O2'" O4B
15 "C2'" C2B
16 "O4'" O2B
17 "C3'" C3B
18 "O3'" O3B
19 "C4'" C4B
20 "C5'" C5B
21 "O5'" O5B
21 P1  PA
22 O1  O1A
23 O3  O2A
24 O2  O3
25 P2  PN
26 O6  O1N
27 O5  O2N
28 O4  O5D
29 "C6'" C5D
30 "C7'" C4D
31 "O6'" O4D
32 "C8'" C3D
33 "C0'" C2D
34 "O8'" O2D
35 "C9'" C1D
36 N11 N1N
37 C16 C6N
38 C15 C5N
39 C14 C4N
40 C12 C2N
41 C13 C3N
42 C17 C7N
43 O17 O7N
44 N17 N7N
#
data_ENO
#
_ligand.id               ENO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(4-HYDROXY-PHENYL)PYR.."
#
data_EPA
#
_ligand.id               EPA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,8,11,14,17-EICOSAPENT.."
#
data_EPB
#
_ligand.id               EPB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7,11-DIHYDROXY-8,8,10,1.."
#
data_EPH
#
_ligand.id               EPH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-ALPHA-PHOSPHATIDYL-BE.."
#
data_EPJ
#
_ligand.id               EPJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "EPIBATIDINE"
#
data_EPU
#
_ligand.id               EPU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-DIPHOSPHATE-2(N.."
#
data_EPY
#
_ligand.id               EPY
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O6B O12
2  C6B C1
3  O7B O11
4  C5B CA1
5  N5B N1
6  C4B CB1
7  C3B CG1
8  C2B CD1
9  N1B N2
10 C2A CA2
11 C1A CB2
12 S   SG2
13 C3A C2 
14 O3A O2
15 N4A N3
16 C5A CA3
17 C6A C3
18 O7A O31
19 O6A O32
20 O2B OE1
21 C1C .
22 C3C .
23 O2C .
24 C2C .
25 O3C .
26 C4C .
27 C9C .
28 C8C .
29 C7C .
30 N8C .
31 O8C .
32 O9C .
33 C6C .
34 C5C .
#
data_EPZ
#
_ligand.id               EPZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_EQ1
#
_ligand.id               EQ1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_EQ2
#
_ligand.id               EQ2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ethanoyl-9~{H}-pyrido.."
#
data_EQ3
#
_ligand.id               EQ3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3'R)-3'-hydroxy-beta,b.."
#
data_EQJ
#
_ligand.id               EQJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(E)-N~2~-({3-hydroxy-2-.."
#
data_EQU
#
_ligand.id               EQU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "EQUILENIN"
#
data_ER3
#
_ligand.id               ER3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ERBIUM(III)ION"
#
data_ER4
#
_ligand.id               ER4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-{[2-benzyl-6-(3-.."
#
data_ERG
#
_ligand.id               ERG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ERGOSTEROL"
#
data_ERY
#
_ligand.id               ERY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ERYTHROMYCINA"
#
data_ESA
#
_ligand.id               ESA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANESULFONICACID"
#
data_ESG
#
_ligand.id               ESG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
21 "C5'" .
22 "C4'" .
23 "C3'" .
24 "O1'" .
25 "N1'" .
26 "C2'" .
27 "C1'" .
28 "O2'" .
29 "C6'" .
#
data_EST
#
_ligand.id               EST
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ESTRADIOL"
#
data_ETE
#
_ligand.id               ETE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{2-[2-2-(METHOXY-ETHO.."
#
data_ETF
#
_ligand.id               ETF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIFLUOROETHANOL"
#
data_ETM
#
_ligand.id               ETM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(TRIMETHYLAMMONIUM)ET.."
#
data_ETX
#
_ligand.id               ETX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-ETHOXYETHANOL"
#
data_EU3
#
_ligand.id               EU3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "EUROPIUM(III)ION"
#
data_EU7
#
_ligand.id               EU7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-1-[(3R,5R,7R)-tric.."
#
data_EUG
#
_ligand.id               EUG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-methoxy-4-[(1E)-prop-.."
#
data_EUJ
#
_ligand.id               EUJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-{[(S)-hydroxy{[(.."
#
data_EVB
#
_ligand.id               EVB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "sulfonato-calix[8]arene"
#
data_EVF
#
_ligand.id               EVF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-benzothiazole-2-sul.."
#
data_EVP
#
_ligand.id               EVP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_EXI
#
_ligand.id               EXI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N1-(5-(2-(6-Amino-4-met.."
#
data_EY4
#
_ligand.id               EY4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3a,5a)-3-Hydroxypregna.."
#
data_EZA
#
_ligand.id               EZA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(6aS,12S,15aS,17R,21.."
#
data_EZL
#
_ligand.id               EZL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-ethoxy-1,3-benzothiaz.."
#
data_F05
#
_ligand.id               F05
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2H-isoindol-1-amine"
#
data_F09
#
_ligand.id               F09
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NONAN-1-OL"
#
data_F15
#
_ligand.id               F15
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTADECANOICACID"
#
data_F2P
#
_ligand.id               F2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,6-DI-O-PHOSPHONO-D-AL.."
#
data_F3E
#
_ligand.id               F3E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-phenylpyrimidin-2-amine"
#
data_F3S
#
_ligand.id               F3S
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Fe3-S4 cluster"
#
data_F3V
#
_ligand.id               F3V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-aminopropan-2-one"
#
data_F42
#
_ligand.id               F42
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "COENZYMEF420"
#
data_F43
#
_ligand.id               F43
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_FactorF430
_ligand.name             "Cofactor F430"
#
data_F4S
#
_ligand.id               F4S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE4-S3CLUSTER"
#
data_F50
#
_ligand.id               F50
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANEPEROXOICACID"
#
data_F5A
#
_ligand.id               F5A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANEPEROXOICACID"
#
data_F6C
#
_ligand.id               F6C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANEPEROXOICACID"
#
data_F6F
#
_ligand.id               F6F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[4-(TRIFLUOROMETHOXY.."
#
data_F6R
#
_ligand.id               F6R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FRUCTOSE-6-PHOSPHATE"
#
data_F89
#
_ligand.id               F89
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S)-2-(5(((1,2-DIHYDRO-3.."
#
data_F9F
#
_ligand.id               F9F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-({[4-(TRIFLUOROMETHOX.."
#
data_F9T
#
_ligand.id               F9T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-({[4-(TRIFLUOROMETHOX.."
#
data_FA1
#
_ligand.id               FA1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-ANHYDRO-QUINICACID"
#
data_FA3
#
_ligand.id               FA3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-ANHYDRO-3-FLUORO-QUIN.."
#
data_FA8
#
_ligand.id               FA8
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class' 
#
data_FAA
#
_ligand.id               FAA
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C7P .
2 C1P .
3 C2P .
4 C3P .
5 C4P .
6 O4P .
7 C5P .
8 C6P .
#
data_FAB
#
_ligand.id               FAB
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class, N5 isobutyl ketone FAD' 
#
data_FAD
#
_ligand.id               FAD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_FlavinAdenineDinucleotide 
_ligand.name             "Flavin adenine dinucleotide"
#
data_FAE
#
_ligand.id               FAE
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class, protonated'
#
data_FAH
#
_ligand.id               FAH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "fluoroaceticacid"
#
data_FAM
#
_ligand.id               FAM
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  S1P
2  F1  .
3  C2  .
4  O2  .
5  N2  .
#
data_FAO
#
_ligand.id               FAO
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C9N C9A
2 C5N C5X
3 C4N C4X
4 H10 .
5 H4N .
#
data_FAR
#
_ligand.id               FAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FARNESYL"
#
data_FAS
#
_ligand.id               FAS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class, Arabino FAD'
_ligand.name   "Arabino FAD" 
#
data_FB2
#
_ligand.id               FB2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzenesulfonamide"
#
data_FBX
#
_ligand.id               FBX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzenesulfonamide"
#
data_FC6
#
_ligand.id               FC6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXACYANOFERRATE(3-)"
#
data_FCG
#
_ligand.id               FCG
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class'
#
data_FCN
#
_ligand.id               FCN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FOSFOMYCIN"
#
data_FCO
#
_ligand.id               FCO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CARBONMONOXIDE-(DICYANO.."
#
data_FCX
#
_ligand.id               FCX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  S1P
2  F1  .
3  C1  .
4  O2  .
5  O1  .
#
data_FDA
#
_ligand.id               FDA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class'
_ligand.name             "FADH2" 
#
data_FDE
#
_ligand.id               FDE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      HEA-class
#
data_FE
#
_ligand.id               FE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Fe(III) ion"
#
data_FE2
#
_ligand.id               FE2
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      . 
_ligand.name             "Fe(II) ion"
#
data_FE9
#
_ligand.id               FE9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "iron-guanylylpyridinolc.."
#
data_FEB
#
_ligand.id               FEB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~2~-[(3R)-3-hydroxydod.."
#
data_FEC
#
_ligand.id               FEC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3,5,8-TETRAMETHYL-POR.."
#
data_FED
#
_ligand.id               FED
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O4X .
#
data_FEG
#
_ligand.id               FEG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-{[2-(carboxym.."
#
data_FEH
#
_ligand.id               FEH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-phenylethane-1,2.."
#
data_FEO
#
_ligand.id               FEO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MU-OXO-DIIRON"
#
data_FER
#
_ligand.id               FER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(4-HYDROXY-3-METHOXYP.."
#
data_FES
#
_ligand.id               FES
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Fe2/S2 cluster"
#
data_FFO
#
_ligand.id               FFO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_TetraHydrofolicAcid
_ligand.name             "Levoleucovorin"
#
data_FFQ
#
_ligand.id               FFQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1R)-1-hydroxypropyl]p.."
#
data_FGO
#
_ligand.id               FGO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1R)-1-hydroxypropyl]p.."
#
data_FHB
#
_ligand.id               FHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-FLUORO-4-HYDROXYBENZO.."
#
data_FID
#
_ligand.id               FID
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,4S)-2-AMINOFORMYL-6.."
#
data_FII
#
_ligand.id               FII
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(3,7,11-TRIMETHYL-DODE.."
#
data_FJT
#
_ligand.id               FJT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-(1,3-benzodioxol-5.."
#
data_FK5
#
_ligand.id               FK5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-DEETHYL-8-[BUT-3-ENYL.."
#
data_FL0
#
_ligand.id               FL0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-DEETHYL-8-[BUT-3-ENYL.."
#
data_FL3
#
_ligand.id               FL3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-DEETHYL-8-[BUT-3-ENYL.."
#
data_FLC
#
_ligand.id               FLC
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      deprotonated-CIT
_ligand.name             "Citrate anion" 
#
data_FLF
#
_ligand.id               FLF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[[3-(TRIFLUOROMETHYL).."
#
data_FLP
#
_ligand.id               FLP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FLURBIPROFEN"
#
data_FLU
#
_ligand.id               FLU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(6-HYDROXY-3-OXO-3H-X.."
#
data_FMB
#
_ligand.id               FMB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FORMYCINB"
#
data_FMC
#
_ligand.id               FMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-1-(7-amino-1H-pyra.."
#
data_FMI
#
_ligand.id               FMI
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      HEA-class
#
data_FMN
#
_ligand.id               FMN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "Cofactor_FlavinMonoNucleotide"
_ligand.name             "Flavin mononucleotide"
#
data_FMP
#
_ligand.id               FMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FORMYCIN-5'-MONOPHOSPHATE"
#
data_FN3
#
_ligand.id               FN3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1S)-3-methyl-1-[[(2S).."
#
data_FNE
#
_ligand.id               FNE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(MU-SULPHIDO)-BIS(MU-CY.."
#
data_FNR
#
_ligand.id               FNR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "2e Reduced FMN"
_ligand.name             "Reduced Flavin mononucleotide"
#
data_FNS
#
_ligand.id               FNS
_ligand.analogue_id      FMN
_ligand.priority         y
_ligand.description      "FMN class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 S .
2 O1S .
3 O2S .
4 O3S .
#
data_FO1
#
_ligand.id               FO1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-(8-hydroxy-2,.."
#
data_FO2
#
_ligand.id               FO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-[4-(1-methylpiperidin.."
#
data_FOA
#
_ligand.id               FOA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-FUROICACID"
#
data_FOC
#
_ligand.id               FOC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FUCITOL"
#
data_FOK
#
_ligand.id               FOK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FORSKOLIN"
#
data_FOL
#
_ligand.id               FOL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FOLICACID"
#
data_FOM
#
_ligand.id               FOM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[FORMYL(HYDROXY)AMINO.."
#
data_FON
#
_ligand.id               FON
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FFO with inverted stereochemistry"
#
data_FOR
#
_ligand.id               FOR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FORMYLGROUP"
#
data_FOT
#
_ligand.id               FOT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-FLUORO-2,6-DIOXO-1,2,.."
#
data_FPP
#
_ligand.id               FPP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FARNESYLDIPHOSPHATE"
#
data_FPS
#
_ligand.id               FPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-[(2E,6E)-3,7,11-TRIME.."
#
data_FQ0
#
_ligand.id               FQ0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-[(2E,6E)-3,7,11-TRIME.."
#
data_FQ8
#
_ligand.id               FQ8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{R},3~{S},4~{S})-2,.."
#
data_FRE
#
_ligand.id               FRE
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O2A O1A
2  O1A O2A
3  C9  .
4  O10 .
5  C8  .
6  C7  .
7  C5  .
8  C4  .
9  C6  .
10 O13 . 
11 C13 .
12 C1  .
13 O12 .
14 C2  .
15 O11 .
16 C3  .
#
data_FSC
#
_ligand.id               FSC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FUSICOCCIN"
#
data_FSH
#
_ligand.id               FSH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'FAD-class' 
#
data_FSO
#
_ligand.id               FSO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IRON/SULFUR/OXYGENHYBRI.."
#
data_FTT
#
_ligand.id               FTT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-TETRADECANOIC.."
#
data_FU2
#
_ligand.id               FU2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FURFURAL"
#
data_FUA
#
_ligand.id               FUA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FUSIDICACID"
#
data_FUM
#
_ligand.id               FUM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FUMARICACID"
#
data_FUQ
#
_ligand.id               FUQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Mo5Cluster"
#
data_FWD
#
_ligand.id               FWD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-3-(5-FLUORO-2,4.."
#
data_FWF
#
_ligand.id               FWF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N'-[biphenyl-4,4'-diy.."
#
data_FYD
#
_ligand.id               FYD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4-dibromo-6-{[(2-nitr.."
#
data_FYN
#
_ligand.id               FYN
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O33 O7A
19 O32 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CM1 .
50 OM2 .
#
data_FZ4
#
_ligand.id               FZ4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-aminoethyldiphenylbor.."
#
data_G2P
#
_ligand.id               G2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOMETHYLPHOSPHONIC.."
#
data_G39
#
_ligand.id               G39
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4R,5S)-4-(acetylami.."
#
data_G3A
#
_ligand.id               G3A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-P3-ADENOSINE-.."
#
data_G3D
#
_ligand.id               G3D
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-3'-MONOPHOSPH.."
#
data_G3H
#
_ligand.id               G3H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYCERALDEHYDE-3-PHOSPH.."
#
data_G3P
#
_ligand.id               G3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SN-GLYCEROL-3-PHOSPHATE"
#
data_G52
#
_ligand.id               G52
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_G5A
#
_ligand.id               G5A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(glycylsulfamoyl)a.."
#
data_G5P
#
_ligand.id               G5P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_G6Q
#
_ligand.id               G6Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLUCOSE-6-PHOSPHATE"
#
data_G8H
#
_ligand.id               G8H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-naphthalen-2-yl-~{N}-.."
#
data_G9J
#
_ligand.id               G9J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-(3-hydroxyphenyl.."
#
data_G9Z
#
_ligand.id               G9Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "agropinicacid"
#
data_GA3
#
_ligand.id               GA3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GIBBERELLINA3"
#
data_GA4
#
_ligand.id               GA4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GIBBERELLINA4"
#
data_GAB
#
_ligand.id               GAB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-AMINOBENZOICACID"
#
data_GAI
#
_ligand.id               GAI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANIDINE"
#
data_GAR
#
_ligand.id               GAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYCINAMIDERIBONUCLEOTIDE"
#
data_GAV
#
_ligand.id               GAV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-5'-RP-ALPHA-T.."
#
data_GB
#
_ligand.id               GB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLPHOSPHONICACIDEST.."
#
data_GBF
#
_ligand.id               GBF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLPHOSPHONICACIDEST.."
#
data_GBI
#
_ligand.id               GBI
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" .
2  "C2'" .
3  "C3'" .
4  "C'"  .
5  "I3'" .
6  "C4'" .
7  "C5'" .
8  "C6'" .
#
data_GBL
#
_ligand.id               GBL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GAMMA-BUTYROLACTONE"
#
data_GBM
#
_ligand.id               GBM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-chloro-N-(2-{4-[(cycl.."
#
data_GBN
#
_ligand.id               GBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1-(AMINOMETHYL)CYCLOHE.."
#
data_GBP
#
_ligand.id               GBP
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OT1 O12
2  C   C1
3  OT2 O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  CD2 .
10 OZ1 . 
11 NE2 .
12 OF2 .
13 CG2 . 
14 CL2 .
15 CM2 .
16 CZ  .
17 BR  .
18 CM1 .
19 CL1 .
#
data_GBS
#
_ligand.id               GBS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-GUANIDINOBENZOICACID"
#
data_GBX
#
_ligand.id               GBX
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C10 .
2 C9  .
3 O9  .
4 C8  .
5 O8  .
6 C7  .
7 O7  .
8  "C2'" .
9  "C3'" .
10 "C1'" .
11 C11 .
12 C12 .
13 C13 .
14 "C4'" .
15 "C5'" .
16 C16 .
17 C17 .
18 C18 .
19 C9A .
20 "C9'" .
21 "C8'" .
22 "C7'" .
23 "C6'" .
#
data_GCG
#
_ligand.id               GCG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS(GAMMA-GLUTAMYL-CYST.."
#
data_GCP
#
_ligand.id               GCP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOMETHYLPHOSPHONIC.."
#
data_GD1
#
_ligand.id               GD1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-amino-5-[(Z)-iminomet.."
#
data_GD3
#
_ligand.id               GD3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GADOLINIUMION"
#
data_GD7
#
_ligand.id               GD7
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Soman analog'
#
data_GDD
#
_ligand.id               GDD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-5'-DIPHOSPHAT.."
#
data_GDE
#
_ligand.id               GDE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,4,5-trihydroxybenzoic.."
#
data_GDM
#
_ligand.id               GDM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GELDANAMYCIN"
#
data_GDN
#
_ligand.id               GDN
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 "C1'" .
2 "C2'" .
3 "N2'" .
4 O2B .
5 O2A .
6 "C3'" .
7 "C4'" .
8 "N4'" .
9 O4B .
10 O4A .
11 "C5'" .
12 "C6'" .
#
data_GDP
#
_ligand.id               GDP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "GDP"
#
data_GDS
#
_ligand.id               GDS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Glutathione disulfide (GSSG)' 
_ligand.name             'Glutathione disulfide'
#
data_GDU
#
_ligand.id               GDU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GALACTOSE-URIDINE-5'-DI.."
#
data_GDX
#
_ligand.id               GDX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_GEC
#
_ligand.id               GEC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_GEF
#
_ligand.id               GEF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_GEK
#
_ligand.id               GEK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-4-[{[(2S,3S,4R,5R).."
#
data_GEM
#
_ligand.id               GEM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2-GUANIDINOETHYLMERCAP.."
#
data_GEN
#
_ligand.id               GEN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GENISTEIN"
#
data_GEO
#
_ligand.id               GEO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GEMCITABINE"
#
data_GER
#
_ligand.id               GER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GERAN-8-YLGERAN"
#
data_GET
#
_ligand.id               GET
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GENETICIN"
#
data_GF5
#
_ligand.id               GF5
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O08 O12
2  C12 C1
3  O07 O11
4  C01 CA1
5  N01 N1
6  C02 CB1
7  C03 CG1
8  C04 CD1
9  N02 N2
10 C05 CA2
11 C06 CB2
12 S01 SG2
13 C09 C2 
14 O04 O2
15 N03 N3
16 C10 CA3
17 C11 C3
18 O05 O31
19 O06 O32
20 O01 OE1
21 C07 .
22 C08 .
23 S02 .
24 O02 .
25 O03 .
26 F1  .
#
data_GFB
#
_ligand.id               GFB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-5'-DIPHOSPHAT.."
#
data_GFR
#
_ligand.id               GFR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-5'-DIPHOSPHAT.."
#
data_GG5
#
_ligand.id               GG5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[3-(4-FLUOROPHENYL)-1.."
#
data_GGB
#
_ligand.id               GGB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-CANAVANINE"
#
data_GGC
#
_ligand.id               GGC
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C10 .
2 "C5'" .
3 C4A .
4 "C4'" .
5 "C3'" .
6 "C2'" .
7 "C1'" .
8 C8A .
9  "C8'" .
10 "C7'" .
11 "C6'" .
#
data_GHE
#
_ligand.id               GHE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-1-[6-[(2R)-2-carbo.."
#
data_GIM
#
_ligand.id               GIM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLUCOIMIDAZOLE"
#
data_GIP
#
_ligand.id               GIP
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OT1 O12
2  C   C1
3  OT2 O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  CD2 .
10 OZ1 .
11 NE2 .
12 OF2 .
13 CG2 . 
14 CL1 .
15 CM1 .
16 CZ  . 
17 I   .
18 CM2 .
19 CL2 .
20 OE  OE1
#
data_GJY
#
_ligand.id               GJY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "methyl-9Z,12Z,15Z-octad.."
#
data_GKR
#
_ligand.id               GKR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-GLUCARATE"
#
data_GLR
#
_ligand.id               GLR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-DIHYDROXY-5-OXO-HEX.."
#
data_GLV
#
_ligand.id               GLV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYOXYLICACID"
#
data_GM6
#
_ligand.id               GM6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(N-HYDROXYCARBOXAMIDO.."
#
data_GMP
#
_ligand.id               GMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE"
#
data_GNB
#
_ligand.id               GNB
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OT1 O12
2  C   C1
3  OT2 O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  CD2 .
10 OZ1 .
11 OH1 .
12 CH  .
13 CG2 .
14 CL1 .
15 CM1 .
16 CZ  .
17 N7  .
18 O8  .
19 O9  .
20 OE  OE1
21 CM2 .
22 CL2 .
#
data_GNG
#
_ligand.id               GNG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXY-GUANOSINE"
#
data_GNH
#
_ligand.id               GNH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AMINOPHOSPHONICACID-GUA.."
#
data_GNP
#
_ligand.id               GNP
_ligand.analogue_id      GTP
_ligand.priority         y
_ligand.description      .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N3B O3B
#
data_GNT
#
_ligand.id               GNT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(-)-GALANTHAMINE"
#
data_GO6
#
_ligand.id               GO6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(-)-GALANTHAMINE"
#
data_GOA
#
_ligand.id               GOA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYCOLICACID"
#
data_GOK
#
_ligand.id               GOK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[4-[[(1-methylindol-3.."
#
data_GOX
#
_ligand.id               GOX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S,4R,5R)-6-(HYDROX.."
#
data_GP3
#
_ligand.id               GP3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIGUANOSINE-5'-TRIPHOSP.."
#
data_GP7
#
_ligand.id               GP7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-{[(S)-(2-aminoet.."
#
data_GP9
#
_ligand.id               GP9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,3-dihydroxypropy.."
#
data_GPJ
#
_ligand.id               GPJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLYPHOSATE"
#
data_GPP
#
_ligand.id               GPP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GERANYLDIPHOSPHATE"
#
data_GPR
#
_ligand.id               GPR
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CA4 .
2  CA5 .
3  O5  .
4  CB5 .
5  CG5 .
6  CD5 .
7  CE5 .
8  CZ5 .
9  CH5 .
10 CH4 .
11 CZ4 .
12 CE4 .
13 CD4 . 
14 CG4 .
15 CB4 .
#
data_GPS
#
_ligand.id               GPS
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CA4 .
2  CA5 .
3  O5  .
4  CB5 .
5  CG5 .
6  CD5 .
7  CE5 .
8  CZ5 .
9  CH5 .
10 CH4 .
11 CZ4 .
12 CE4 .
13 CD4 . 
14 CG4 .
15 CB4 .
#
data_GQH
#
_ligand.id               GQH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[(2~{S})-1.."
#
data_GQK
#
_ligand.id               GQK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-3-(4-methoxyphe.."
#
data_GQQ
#
_ligand.id               GQQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[(2~{S})-1-[[(2~{S.."
#
data_GQT
#
_ligand.id               GQT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[(2~{S})-1.."
#
data_GRA
#
_ligand.id               GRA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 O8A O7A
8 O7A O8A
9 C4X C4B
10 O4X O4B
11 C5X C5B
12 O5X O5B
13 O4A O5A
14 O5A O4A
15 C13 CCP
16 C12 CBP
17 C15 CDP
18 C16 CEP
19 C14 CAP
20 O1  OAP
21 C1  C9P
22 O2  O9P
23 N1  N8P
24 C2  C7P
25 C3  C6P
26 C4  C5P
27 O3  O5P
28 N2  N4P
29 C5  C3P
30 C6  C2P
31 S1  S1P
32 C7  .
33 O4  .
34 C8  .
35 C9  .
36 C10 .
37 C11 .
38 O5  .
39 O6  .
#
data_GRG
#
_ligand.id               GRG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GERANYLGERANYLDIPHOSPHATE"
#
data_GRT
#
_ligand.id               GRT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[2-[[(2~{S.."
#
data_GRW
#
_ligand.id               GRW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[(2~{S},3~.."
#
data_GS8
#
_ligand.id               GS8
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O13 .
#
data_GSB
#
_ligand.id               GSB
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C'"  .
2  "C1'" .
3  "C2'" .
4  "C3'" .
5  "C4'" .
6  "C5'" .
7  "C6'" .
#
data_GSF
#
_ligand.id               GSF
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O1S .
2  O2S .
#
data_GSH
#
_ligand.id               GSH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Glutathione' 
_ligand.name   "Glutathione"
#
data_GSM
#
_ligand.id               GSM
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C4 .
#
data_GSN
#
_ligand.id               GSN
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CAG CG1
8  CAH CD1
9  NAJ N2
10 CAK CA2
11 CAL CB2
12 SAM SG2
13 CAO C2 
14 OAP O2
15 NAQ N3
16 CAR CA3
17 CAS C3
18 OAT O31
19 OAU O32
20 OAI OE1
21 NAN .
22 OAV .
#
data_GSO
#
_ligand.id               GSO
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OT1 O12
2  C   C1
3  OT2 O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  CD2 .
10 C22 .
11 OF2 .
12 CM1 .
13 CL1 .
14 CG2 .
15 CL2 .
16 CM2 .
17 CZ  .
18 OE  OE1
#
data_GSP
#
_ligand.id               GSP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-GUANOSINE-DIPHOSPHAT.."
#
data_GST
#
_ligand.id               GST
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GERANYLS-THIOLODIPHOSPH.."
#
data_GT5
#
_ligand.id               GT5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[(2~{S})-1-[[(2~{S.."
#
data_GT8
#
_ligand.id               GT8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-~{N}-[(3~{S},4~.."
#
data_GTA
#
_ligand.id               GTA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P1-7-METHYLGUANOSINE-P3.."
#
data_GTB
#
_ligand.id               GTB
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C'"  .
2  "C1'" . 
3  "C2'" .
4  "C3'" .
5  "C4'" .
6  N41   .
7  O41   .
8  O42   .
9  "C5'" .
10 "C6'" .
#
data_GTD
#
_ligand.id               GTD
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" .
2  "C2'" .
3  "N2'" .
4  O21   .
5  O22   .
6  "C3'" .
7  "C4'" .
8  "N4'" .
9  O41   .
10 O42   .
11 "C5'" .
12 "C6'" .
13 "N6'" .
14 O61   .
15 O62   .
#
data_GTG
#
_ligand.id               GTG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-METHYL-GUANOSINE-5'-T.."
#
data_GTP
#
_ligand.id               GTP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "GTP"
#
data_GTQ
#
_ligand.id               GTQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,5-dihydroxybenzoicacid"
#
data_GTS
#
_ligand.id               GTS
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O1S .
2  O2S .
3  O3S .
#
data_GTW
#
_ligand.id               GTW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[(2~{S})-1-[[(2~{S.."
#
data_GTY
#
_ligand.id               GTY
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1S .
2  C2S .
3  C3S .
4  C4S .
5  C5S .
6  C6S .
7  C7S .
8  C8S .
#
data_GTX
#
_ligand.id               GTX
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1S .
2  C2S .
3  C3S .
4  C4S .
5  C5S .
6  C6S .
#
data_GUA
#
_ligand.id               GUA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLUTARICACID"
#
data_GUN
#
_ligand.id               GUN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Guanine
#
data_GVX
#
_ligand.id               GVX
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O01 O12
2  C02 C1
3  O03 O11
4  C04 CA1
5  N05 N1
6  C06 CB1
7  C07 CG1
8  C08 CD1
9  N10 N2
10 C11 CA2
11 C19 CB2
12 S20 SG2
13 C12 C2 
14 O13 O2
15 N14 N3
16 C15 CA3
17 C16 C3
18 O18 O31
19 O17 O32
20 O09 OE1
21 C21 .
22 S22 .
23 N23 .
24 C24 .
25 C25 .
26 C26 .
27 C27 .
28 C28 .
29 C29 .
30 C30 .
31 C31 .
#
data_GW9
#
_ligand.id               GW9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-chloro-5-nitro-N-phen.."
#
data_GXB
#
_ligand.id               GXB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Sialylatedprecisionglyc.."
#
data_H2B
#
_ligand.id               H2B
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'H4B-class'
#
data_H2S
#
_ligand.id               H2S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROSULFURICACID"
#
data_H35
#
_ligand.id               H35
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(FURAN-2-YLMETHYL)-7H.."
#
data_H4B
#
_ligand.id               H4B
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      Cofactor_Sapropterin
_ligand.name             "Sapropterin"
#
data_H4M
#
_ligand.id               H4M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,10-DIMETHYLENETETRAHY.."
#
data_H4X
#
_ligand.id               H4X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,10-DIMETHYLENETETRAHY.."
#
data_H52
#
_ligand.id               H52
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-2-METHYL-1-[(4-METH.."
#
data_H6P
#
_ligand.id               H6P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-4-hydroxy-3-methyl.."
#
data_H7S
#
_ligand.id               H7S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S)-3-(5-fluoro-1H-ind.."
#
data_H7V
#
_ligand.id               H7V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S)-3-(5-fluoro-1H-ind.."
#
data_H92
#
_ligand.id               H92
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[5-[(1~{R},2~{R},4~{S.."
#
data_HAE
#
_ligand.id               HAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETOHYDROXAMICACID"
#
data_HAG
#
_ligand.id               HAG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C41 .
2  C42 . 
3  C43 .
4  O42 .
5  O43 .
6  C44 .
7  C45 .
8  C46 .
9  C47 .
10 C48 .
11 C49 .
#
data_HAI
#
_ligand.id               HAI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOHEXYLAMMONIUMION"
#
data_HAM
#
_ligand.id               HAM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HISTIDYL-ADENOSINEMONOP.."
#
data_HAS
#
_ligand.id               HAS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      HEA-class
_ligand.name   "Heme AS"
#
data_HAX
#
_ligand.id               HAX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C1  S1P
2  C2  .
3  O2  .
4  N2  .
5  OH  .
#
data_HBA
#
_ligand.id               HBA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P-HYDROXYBENZALDEHYDE"
#
data_HBD
#
_ligand.id               HBD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXYBENZAMIDE"
#
data_HBI
#
_ligand.id               HBI
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'H4B-class'
#
data_HBX
#
_ligand.id               HBX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzaldehyde"
#
data_HC3
#
_ligand.id               HC3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "25-HYDROXYCHOLESTEROL"
#
data_HC4
#
_ligand.id               HC4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_HCA
#
_ligand.id               HCA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-3-CARBOXY-ADI.."
#
data_HCI
#
_ligand.id               HCI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROCINNAMICACID"
#
data_HCY
#
_ligand.id               HCY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(11alpha,14beta)-11,17,.."
#
data_HDA
#
_ligand.id               HDA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HADACIDIN"
#
data_HDD
#
_ligand.id               HDD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class, HEC analog nut not mappable as atoms need to be added' 
#
data_HDE
#
_ligand.id               HDE
_ligand.analogue_id      HEC
_ligand.priority         y
_ligand.description      'HEA-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 ONA .
#
data_HDZ
#
_ligand.id               HDZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NITROGENMOLECULE"
#
data_HEA
#
_ligand.id               HEA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Heme'
_ligand.name             "Heme A"
#
data_HEB
#
_ligand.id               HEB
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
_ligand.name             "Heme B"
#
data_HEC
#
_ligand.id               HEC
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
_ligand.name             "Heme B/C"
#
data_HED
#
_ligand.id               HED
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXYETHYLDISULFIDE"
#
data_HEE
#
_ligand.id               HEE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-HEXYLPHOSPHONATEETHYL.."
#
data_HEM
#
_ligand.id               HEM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
_ligand.name             "Heme"
#
data_HEN
#
_ligand.id               HEN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(3-HYDROXY-2-METHYL-.."
#
data_HEX
#
_ligand.id               HEX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXANE"
#
data_HEZ
#
_ligand.id               HEZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXANE-1,6-DIOL"
#
data_HFG
#
_ligand.id               HFG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-bromo-6-chloro-3-{3-[.."
#
data_HFK
#
_ligand.id               HFK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(1,3-benzoxazol-2-yla.."
#
data_HG
#
_ligand.id               HG
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
_ligand.name             "Mercury(II) ion"
#
data_HGB
#
_ligand.id               HGB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(HYDROXYMERCURY)BENZO.."
#
data_HGX
#
_ligand.id               HGX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-HEPTADECANOYL-2-TRIDE.."
#
data_HH2
#
_ligand.id               HH2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-HYDROXYMETHYLPTERIN-D.."
#
data_HI6
#
_ligand.id               HI6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(AMINOCARBONYL)-1-[({.."
#
data_HIF
#
_ligand.id               HIF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
#
data_HIO
#
_ligand.id               HIO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-HYDROXY-N-ISOPROPYLOX.."
#
data_HIW
#
_ligand.id               HIW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,4S)-2-[(1S,2R)-1-ca.."
#
data_HL9
#
_ligand.id               HL9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,4S)-2-[(1S,2R)-1-ca.."
#
data_HLT
#
_ligand.id               HLT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-BROMO-2-CHLORO-1,1,1-.."
#
data_HMC
#
_ligand.id               HMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-HYDROXYMETHYL-CHONDUR.."
#
data_HMG
#
_ligand.id               HMG
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O4A O5A
2  O5A O4A
3  C1  .
4  C2  .
5  O2  .
6  C3  .
7  C5  .
8  C4  .
9  O3  .
10 O4  . 
11 C6  .
12 O7  .
#
data_HMH
#
_ligand.id               HMH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-5-HYDROXYMETHYL.."
#
data_HNI
#
_ligand.id               HNI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROTOPORPHYRINIXCONTAIN.."
#
data_HOA
#
_ligand.id               HOA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROXYAMINE"
#
data_HP6
#
_ligand.id               HP6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEPTANE"
#
data_HP7
#
_ligand.id               HP7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S,4R,5R,6R)-5-acet.."
#
data_HPA
#
_ligand.id               HPA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYPOXANTHINE"
#
data_HPD
#
_ligand.id               HPD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-HYDROXY-PENTANE-3,4-D.."
#
data_HQD
#
_ligand.id               HQD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-2-METHYLQUINO.."
#
data_HQE
#
_ligand.id               HQE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzene-1,4-diol"
#
data_HQJ
#
_ligand.id               HQJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(3-chlorophenyl)-1H-i.."
#
data_HQO
#
_ligand.id               HQO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HEPTYL-4-HYDROXYQUINO.."
#
data_HQY
#
_ligand.id               HQY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "quinolin-8-ol"
#
data_HR5
#
_ligand.id               HR5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-(cyclobutylmethyl).."
#
data_HSA
#
_ligand.id               HSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORICACIDMONO-[2-A.."
#
data_HSC
#
_ligand.id               HSC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CEP CDP
2  CDP CEP
3  C1  .
4  C2  .
5  O1  .
6  C3  .
7  O3  .
8  C4  .
9  C5  .
10 C6  .
11 C7  .
12 C8  .
13 C9  .
14 C10 .
#
data_HSM
#
_ligand.id               HSM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HISTAMINE"
#
data_HT
#
_ligand.id               HT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-(4-HYDROXYPHENYL)-5-.."
#
data_HTH
#
_ligand.id               HTH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R)-heptane-1,2,3-t.."
#
data_HTL
#
_ligand.id               HTL
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "TPP-intermediate,TDP-class"
#
data_HTO
#
_ligand.id               HTO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEPTANE-1,2,3-TRIOL"
#
data_HTQ
#
_ligand.id               HTQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HOMOTROPINE"
#
data_HV2
#
_ligand.id               HV2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,1-bis(oxidanylidene)t.."
#
data_HV6
#
_ligand.id               HV6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,1-bis(oxidanylidene)t.."
#
data_HVK
#
_ligand.id               HVK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "pyridin-2-amine"
#
data_HVS
#
_ligand.id               HVS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1Z,3E)-5-carboxy-3-met.."
#
data_HW9
#
_ligand.id               HW9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-methyl-6-{[(3R,4R)-4-.."
#
data_HX2
#
_ligand.id               HX2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,5R)-hexane-2,5-diol"
#
data_HXA
#
_ligand.id               HXA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DOCOSA-4,7,10,13,16,19-.."
#
data_HXC
#
_ligand.id               HXC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CEP
35 CP8 CDP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CM1 .
50 OM2 .
51 CM2 .
52 CM3 .
53 CM4 .
54 CM5 .
55 CM6 .
#
data_HXG
#
_ligand.id               HXG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-dihexanoyl-sn-glyce.."
#
data_HXJ
#
_ligand.id               HXJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[[(E,2S,3R)-2-(hexano.."
#
data_HY0
#
_ligand.id               HY0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYGROMYCINBVARIANT"
#
data_HY1
#
_ligand.id               HY1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHENYLACETALDEHYDE"
#
data_HZZ
#
_ligand.id               HZZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{Z})-3,7-dimethyloc.."
#
data_I22
#
_ligand.id               I22
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-ALTRO-HEPT-2-ULOSE7-P.."
#
data_I2I
#
_ligand.id               I2I
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "moleculariodine"
#
data_I33
#
_ligand.id               I33
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "moleculariodine"
#
data_I3A
#
_ligand.id               I3A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-INDOLE-3-CARBALDEHYDE"
#
data_I3C
#
_ligand.id               I3C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-amino-2,4,6-triiodobe.."
#
data_I3P
#
_ligand.id               I3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MYO-INOSITOL-1,4,5-TR.."
#
data_I46
#
_ligand.id               I46
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-fluoro-4-[4-(4-fluoro.."
#
data_I7P
#
_ligand.id               I7P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1r,2R,3S,4s,5R,6S)-2,3.."
#
data_I83
#
_ligand.id               I83
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1r,2R,3S,4s,5R,6S)-2,3.."
#
data_IAC
#
_ligand.id               IAC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-INDOL-3-YLACETICACID"
#
data_IBG
#
_ligand.id               IBG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CS  .
2  C1S .
3  C2S .
4  I2S .
5  C3S .
6  C4S .
7  C5S .
8  C6S .
#
data_IBM
#
_ligand.id               IBM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-ISOBUTYL-1-METHYLXANT.."
#
data_IBP
#
_ligand.id               IBP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IBUPROFEN"
#
data_ICB
#
_ligand.id               ICB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-indole-2-carboxylica.."
#
data_ICS
#
_ligand.id               ICS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "iron-sulfur-molybdenumc.."
#
data_ICT
#
_ligand.id               ICT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISOCITRICACID"
#
data_ID1
#
_ligand.id               ID1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Imipenem"
#
data_IDQ
#
_ligand.id               IDQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[[4-(aminomethyl)phen.."
#
data_IFM
#
_ligand.id               IFM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-HYDROXYMETHYL-3,4-DIH.."
#
data_IFP
#
_ligand.id               IFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-TRIFLUOROMETHYL-5-MET.."
#
data_IHB
#
_ligand.id               IHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-IODO-4-HYDROXYBENZOIC.."
#
data_IHP
#
_ligand.id               IHP
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      'IP6'
_ligand.name             "Phytic acid, IP6"
#
#
data_IHS
#
_ligand.id               IHS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MYO-INOSITOL-HEXASULP.."
#
data_IK2
#
_ligand.id               IK2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4'-DEOXY-4'-ACETYLYAMIN.."
#
data_IM2
#
_ligand.id               IM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5R)-5-[(1S,2R)-1-formy.."
#
data_IM4
#
_ligand.id               IM4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-1-[(6-chloropyridi.."
#
data_IM5
#
_ligand.id               IM5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-amino-7-{[(3R,4R)-3-h.."
#
data_IMH
#
_ligand.id               IMH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-DIDEOXY-4-AZA-1-(S).."
#
data_IMI
#
_ligand.id               IMI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-IMINOBIOTIN"
#
data_IMN
#
_ligand.id               IMN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INDOMETHACIN"
#
data_IMO
#
_ligand.id               IMO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-O-PHOSPHORYLINOSINEMO.."
#
data_IMP
#
_ligand.id               IMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INOSINICACID"
#
data_IMT
#
_ligand.id               IMT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-(1-METHYLIMIDAZ.."
#
data_IN5
#
_ligand.id               IN5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{1-[(3-HYDROXY-METHYL-5.."
#
data_IND
#
_ligand.id               IND
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INDOLE"
#
data_INE
#
_ligand.id               INE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-BROMO-7-NITROINDAZOLE"
#
data_INI
#
_ligand.id               INI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-NITRO-6-RIBITYL-AMINO.."
#
data_INO
#
_ligand.id               INO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXYISONICOTINICAC.."
#
data_INS
#
_ligand.id               INS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2,3,4,5,6-HEXAHYDROXY.."
#
data_IOL
#
_ligand.id               IOL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-IODOPHENOL"
#
data_IOP
#
_ligand.id               IOP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INDOLYLPROPIONICACID"
#
data_IP8
#
_ligand.id               IP8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Isopentenylphosphate"
#
data_IPD
#
_ligand.id               IPD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MYO-INOSITOL-1-PHOSPH.."
#
data_IPE
#
_ligand.id               IPE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-METHYLBUT-3-ENYLTRIHY.."
#
data_IPH
#
_ligand.id               IPH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHENOL"
#
data_IPM
#
_ligand.id               IPM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-ISOPROPYLMALICACID"
#
data_IPR
#
_ligand.id               IPR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "ISOPENTYL PYROPHOSPHATE"
#
data_IR3
#
_ligand.id               IR3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IRIDIUM(III)ION"
#
data_IRE
#
_ligand.id               IRE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Gefitinib"
#
data_IRF
#
_ligand.id               IRF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FMN-class, need to add atoms to map"
#
data_IRG
#
_ligand.id               IRG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~4~-cyclopropyl-2-phen.."
#
data_IRI
#
_ligand.id               IRI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IRIDIUMHEXAMMINEION"
#
data_IS8
#
_ligand.id               IS8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "isothiocyanate"
#
data_ISC
#
_ligand.id               ISC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5S,6S)-5-[(1-carboxyet.."
#
data_ISJ
#
_ligand.id               ISJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4R)-3-[(1-carboxyet.."
#
data_ISN
#
_ligand.id               ISN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISATIN"
#
data_ISP
#
_ligand.id               ISP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORYLISOPROPANE"
#
data_ISS
#
_ligand.id               ISS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-3-[(4-hydroxy-2-ox.."
#
data_ISW
#
_ligand.id               ISW
_ligand.analogue_id      HEC
_ligand.priority         y
_ligand.description      'HEA-class'
#
data_ISZ
#
_ligand.id               ISZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(DIAZENYLCARBONYL)PYR.."
#
data_ITN
#
_ligand.id               ITN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-methylidenebutanedioi.."
#
data_ITT
#
_ligand.id               ITT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_ITU
#
_ligand.id               ITU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYLISOTHIOUREA"
#
data_IUM
#
_ligand.id               IUM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URANYL(VI)ION"
#
data_IUP
#
_ligand.id               IUP
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O2     .   
2 O3     .
#
loop_
_modification.id
_modification.atom1
_modification.atom2
#
data_IVA
#
_ligand.id               IVA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISOVALERICACID"
#
data_IVC
#
_ligand.id               IVC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Isovaleryl-coenzymeA"
#
data_IVM
#
_ligand.id               IVM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_IZA
#
_ligand.id               IZA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-TERT-BUTYL-9-FLUORO-3.."
#
data_IZN
#
_ligand.id               IZN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4bS,6S)-6-methoxy-1,4,.."
#
data_J01
#
_ligand.id               J01
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3Z,5R)-3-(2-HYDROXY.."
#
data_J1K
#
_ligand.id               J1K
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2-hydroxyethylcarbam.."
#
data_J1V
#
_ligand.id               J1V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-2-(hydroxyamino.."
#
data_J1X
#
_ligand.id               J1X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1H-pyrazol-1-yl)-N-[.."
#
data_J2U
#
_ligand.id               J2U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1H-pyrazol-1-yl)-N-[.."
#
data_J2X
#
_ligand.id               J2X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1H-pyrazol-1-yl)-N-[.."
#
data_J47
#
_ligand.id               J47
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-bromo-2-(4-chloro-2-h.."
#
data_J48
#
_ligand.id               J48
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CMBL3a"
#
data_J4J
#
_ligand.id               J4J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(2-nitrophenyl)sulfa.."
#
data_J4V
#
_ligand.id               J4V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,2r,3S,5R,7R)-N-[(1R.."
#
data_J55
#
_ligand.id               J55
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(2-{(2S)-2-[(6-bromop.."
#
data_J56
#
_ligand.id               J56
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-N-(6-bromopyridin-.."
#
data_J8E
#
_ligand.id               J8E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-N-(6-bromopyridin-.."
#
data_J8N
#
_ligand.id               J8N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-chloranyl-~{N}-(3-oxi.."
#
data_JA1
#
_ligand.id               JA1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-HEXYL-2-(4-NITROPHENO.."
#
data_JAA
#
_ligand.id               JAA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{(1R,2R)-3-oxo-2-[(2Z)-.."
#
data_JBJ
#
_ligand.id               JBJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(5-fluoro-2-hydr.."
#
data_JC8
#
_ligand.id               JC8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-[5-[(1~{R},2~{R},4~{S.."
#
data_JCW
#
_ligand.id               JCW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[5-[(1~{R},2~{R},4~{S.."
#
data_JDP
#
_ligand.id               JDP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[4-(benzylamino)-7,8-.."
#
data_JEF
#
_ligand.id               JEF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_JF1
#
_ligand.id               JF1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,5S,8S,9aR)-1,9a-dim.."
#
data_JFN
#
_ligand.id               JFN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-1-methoxypropan-2-.."
#
data_JFQ
#
_ligand.id               JFQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "trans-N-(3-aminopropyl).."
#
data_JFS
#
_ligand.id               JFS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[4-(1H-benzimidazol-1-y.."
#
data_JHJ
#
_ligand.id               JHJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(4-methoxyphenyl)-N'-.."
#
data_JI5
#
_ligand.id               JI5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{(3R,4R)-4-[(6-amino-.."
#
data_JK8
#
_ligand.id               JK8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{R})-2-[[5-(2-chloro.."
#
data_JM2
#
_ligand.id               JM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GSH analogue"
#
data_JM5
#
_ligand.id               JM5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GSH analogue"
#
data_JM7
#
_ligand.id               JM7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GSH analogue"
#
data_JMM
#
_ligand.id               JMM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[4-(cyclopropanecarbony.."
#
data_JNI
#
_ligand.id               JNI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}4-(phenylmethyl)-~{.."
#
data_JOV
#
_ligand.id               JOV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-chloro-N-(1-hydroxy-2.."
#
data_JPP
#
_ligand.id               JPP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Piperacillin(OpenForm)"
#
data_JRA
#
_ligand.id               JRA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[2-[(~{Z})-[5-[(~{Z}).."
#
data_JRR
#
_ligand.id               JRR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-{[(3R,4R)-4-(2-{[2-(3.."
#
data_JT7
#
_ligand.id               JT7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-1-borono-3-meth.."
#
data_JUG
#
_ligand.id               JUG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-hydroxynaphthalene-1,.."
#
data_JUQ
#
_ligand.id               JUQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1~{S},2~{S})-2-[5-[cyc.."
#
data_JUS
#
_ligand.id               JUS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-CYANOPHENOXY)-5-HE.."
#
data_JZ3
#
_ligand.id               JZ3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Guaiacol"
#
data_K
#
_ligand.id               K
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Potassium ion"
#
data_K0G
#
_ligand.id               K0G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-phenyl-N'-pyridin-3-y.."
#
data_K15
#
_ligand.id               K15
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 ND     SD   
2 C11    .
3 C12    .
4 C13    .
5 C14    .
6 C15    .
#
data_K2B
#
_ligand.id               K2B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(8ALPHA,9BETA)-CHOLEST-.."
#
data_K34
#
_ligand.id               K34
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(1,3-thiazol-2-yl)-1H.."
#
data_K3Q
#
_ligand.id               K3Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6-O-dimethyl-D-glucose"
#
data_K6H
#
_ligand.id               K6H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-chloranyl-2-[(2R.."
#
data_KAA
#
_ligand.id               KAA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(L-LYSYLAMINO)SUL.."
#
data_KAI
#
_ligand.id               KAI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(CARBOXYMETHYL)-4-ISO.."
#
data_KAN
#
_ligand.id               KAN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "KANAMYCINA"
#
data_KAP
#
_ligand.id               KAP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-KETO-8-AMINOPELARGONI.."
#
data_KC1
#
_ligand.id               KC1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-KETO-8-AMINOPELARGONI.."
#
data_KC2
#
_ligand.id               KC2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-KETO-8-AMINOPELARGONI.."
#
data_KDG
#
_ligand.id               KDG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-KETO-3-DEOXYGLUCONATE"
#
data_KDH
#
_ligand.id               KDH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R)-5,7-dihydroxy-2.."
#
data_KEG
#
_ligand.id               KEG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "12-TUNGSTOPHOSPHATE"
#
data_KEU
#
_ligand.id               KEU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(1R)-4-[(2R,4R,5S.."
#
data_KFV
#
_ligand.id               KFV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1-[2-[3-[[(2~{R})-4-[[.."
#
data_KGA
#
_ligand.id               KGA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1-[2-[3-[[(2~{R})-4-[[.."
#
data_KGD
#
_ligand.id               KGD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "beta,psi-caroten-4-one"
#
data_KGJ
#
_ligand.id               KGJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[1-[2-[3-[[(2~{R})-4-[[.."
#
data_KH2
#
_ligand.id               KH2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1-methylpiperidinium.."
#
data_KHS
#
_ligand.id               KHS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{2-[(2-chlorophenyl)s.."
#
data_KIF
#
_ligand.id               KIF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "KIFUNENSINE"
#
data_KIR
#
_ligand.id               KIR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "KIRROMYCIN"
#
data_KIU
#
_ligand.id               KIU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[(3-nitrobenzyl)oxy]b.."
#
data_KIV
#
_ligand.id               KIV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-METHYL-2-OXOBUTANOICA.."
#
data_KIW
#
_ligand.id               KIW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[(3-nitrobenzyl)amino.."
#
data_KK1
#
_ligand.id               KK1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(4-methoxyphenyl)-N~4.."
#
data_KK2
#
_ligand.id               KK2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(morpholin-4-yl)-6-[4.."
#
data_KK3
#
_ligand.id               KK3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(4-methylpiperidin-1-.."
#
data_KL4
#
_ligand.id               KL4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-[2-(3-fluoro-5-{2-[(2.."
#
data_KLN
#
_ligand.id               KLN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ACETYL-4-(4-{[(2S,4R).."
#
data_KM3
#
_ligand.id               KM3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ACETYL-4-(4-{[(2S,4R).."
#
data_KMA
#
_ligand.id               KMA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-[2-(3-fluoro-5-{2-[(2.."
#
data_KMP
#
_ligand.id               KMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5,7-TRIHYDROXY-2-(4-H.."
#
data_KMT
#
_ligand.id               KMT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(METHYLSULFANYL)-2-OX.."
#
data_KN1
#
_ligand.id               KN1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[1-allyl-7-(trifluoro.."
#
data_KNA
#
_ligand.id               KNA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "nonanoicacid"
#
data_KOJ
#
_ligand.id               KOJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-HYDROXY-2-(HYDROXYMET.."
#
data_KOU
#
_ligand.id               KOU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(E)-N-({3-hydroxy-2-met.."
#
data_KPL
#
_ligand.id               KPL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "KETOPANTOATE"
#
data_KRS
#
_ligand.id               KRS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "cladosporin"
#
data_KS1
#
_ligand.id               KS1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-cyclopentyl-3-(1H-pyr.."
#
data_KSJ
#
_ligand.id               KSJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1S,2R)-2-(2-hydroxybe.."
#
data_KSP
#
_ligand.id               KSP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1R,2S)-2-(2-hydroxybe.."
#
data_KSY
#
_ligand.id               KSY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[3-(3-hydroxyphenyl).."
#
data_KT1
#
_ligand.id               KT1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[3-(4-hydroxy-2-meth.."
#
data_KT4
#
_ligand.id               KT4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[3-(2,4-dihydroxyphe.."
#
data_KTG
#
_ligand.id               KTG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[3-(4-hydroxyphenyl).."
#
data_KTM
#
_ligand.id               KTM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[(2-hydroxyphenyl)me.."
#
data_KWK
#
_ligand.id               KWK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "~{N}-[2-(1~{H}-indol-3-.."
#
data_KZB
#
_ligand.id               KZB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S},3~{R},4~{R},5~{S.."
#
data_KZH
#
_ligand.id               KZH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(13-oxo-9(Z),11(E),15(Z.."
#
data_L0B
#
_ligand.id               L0B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Alpha-Lobeline"
#
data_L1P
#
_ligand.id               L1P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PHOSPHORYL-[1,2-DI-PH.."
#
data_L2P
#
_ligand.id               L2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-DI-PHYTANYL-GLYCEROL"
#
data_L3P
#
_ligand.id               L3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3-DI-O-PHYTANLY-3-SN-.."
#
data_L9X
#
_ligand.id               L9X
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C5'" .
2  "C4'" .
3  "C3'" .
4  "O1'" .
5  "N1'" .
6  "C2'" .
7  "C1'" .
8  "C6'" .
9  "O2'" .
#
data_LA
#
_ligand.id               LA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LANTHANUM(III)ION"
#
data_LAB
#
_ligand.id               LAB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LATRUNCULINB"
#
data_LAC
#
_ligand.id               LAC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LACTICACID"
#
data_LAE
#
_ligand.id               LAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-OXO-OCTANOICACID(2-OX.."
#
data_LAP
#
_ligand.id               LAP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-((1-OXODODECANOXY-(2.."
#
data_LAR
#
_ligand.id               LAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LATRUNCULINA"
#
data_LB6
#
_ligand.id               LB6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LATRUNCULINA"
#
data_LBN
#
_ligand.id               LBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-palmitoyl-2-oleoyl-sn.."
#
data_LBV
#
_ligand.id               LBV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_LCP
#
_ligand.id               LCP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PERCHLORATEION"
#
data_LCV
#
_ligand.id               LCV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S})-1-[2-[3-[[(2~{R.."
#
data_LCY
#
_ligand.id               LCY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-methylpyrrolidine-2,5.."
#
data_LDN
#
_ligand.id               LDN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[6-(4-piperazin-1-ylp.."
#
data_LDP
#
_ligand.id               LDP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-DOPAMINE"
#
data_LDQ
#
_ligand.id               LDQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-DOPAMINE"
#
data_LDT
#
_ligand.id               LDT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "IDD594"
#
data_LEA
#
_ligand.id               LEA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTANOICACID"
#
data_LEE
#
_ligand.id               LEE
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  N1  N2
10 CA1 CA2
11 CB1 CB2
12 SG  SG2
13 C7  C2 
14 O1  O2
15 N2  N3
16 CA2 CA3
17 C8  C3
18 O2  O31
19 OXT1 O32
20 C1  .
21 C2  .
22 C3  .
23 C4  .
24 C5  .
25 C6  .
#
data_LFA
#
_ligand.id               LFA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "EICOSANE"
#
data_LFX
#
_ligand.id               LFX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S)-9-fluoro-3-methyl-.."
#
data_LG3
#
_ligand.id               LG3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIMIDINE-2,4-DIAMINE"
#
data_LH9
#
_ligand.id               LH9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIMIDINE-2,4-DIAMINE"
#
data_LHY
#
_ligand.id               LHY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-[(N-HYDROXYAMINO)CARB.."
#
data_LI1
#
_ligand.id               LI1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[2,6,10.14-TETRAMETHY.."
#
data_LLH
#
_ligand.id               LLH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,4R)-2,3,4-TRIHYD.."
#
data_LLL
#
_ligand.id               LLL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3R,4R,5R)-2-((1S,2S.."
#
data_LMD
#
_ligand.id               LMD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "tetradecyl4-O-alpha-D-g.."
#
data_LMN
#
_ligand.id               LMN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LaurylMaltoseNeopentylG.."
#
data_LMP
#
_ligand.id               LMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{S},3~{R},4~{S})-2-[.."
#
data_LMR
#
_ligand.id               LMR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-hydroxybutanedio.."
#
data_LMZ
#
_ligand.id               LMZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-NITROSO-6-RIBITYL-AMI.."
#
data_LNC
#
_ligand.id               LNC
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CGS .
2 CBS .
3 CAS .
4 OAS .
5 CS  .
6 O1S .
7 O2S .
#
data_LNG
#
_ligand.id               LNG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Delta-3isotetradecenoic.."
#
data_LNK
#
_ligand.id               LNK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTANE"
#
data_LNR
#
_ligand.id               LNR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-NOREPINEPHRINE"
#
data_LOB
#
_ligand.id               LOB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LOBELINE"
#
data_LOC
#
_ligand.id               LOC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(7S)-1,2,3,10-tetram.."
#
data_LOH
#
_ligand.id               LOH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,4-dihydroxylysine"
#
data_LOP
#
_ligand.id               LOP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-{[(R)-(2-AMINOET.."
#
data_LP4
#
_ligand.id               LP4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-deoxy-3-O-[(3R)-3-hyd.."
#
data_LP5
#
_ligand.id               LP5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(R)-((2R,3S,4R,5R,6R)-3.."
#
data_LPA
#
_ligand.id               LPA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_LipoicAcid'
_ligand.name             "Lipoic acid"
#
data_LPB
#
_ligand.id               LPB
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'LPA_class'
#
data_LPP
#
_ligand.id               LPP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(HEXADECANOYLOXY)-1-[.."
#
data_LPX
#
_ligand.id               LPX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-{[(R)-(2-aminoet.."
#
data_LQW
#
_ligand.id               LQW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_LRD
#
_ligand.id               LRD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(E)-(3-chloro-4-hydr.."
#
data_LSA
#
_ligand.id               LSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-BENZISOTHIAZOL-3(2H.."
#
data_LSN
#
_ligand.id               LSN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-butyl-5-chloranyl-3-.."
#
data_LSS
#
_ligand.id               LSS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(L-leucylsulfamoyl.."
#
data_LTV
#
_ligand.id               LTV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(L-leucylsulfamoyl.."
#
data_LU2
#
_ligand.id               LU2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,4-dihydroxyphenyl).."
#
data_LU8
#
_ligand.id               LU8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-methyl-3-[4-(1-methyl.."
#
data_LUR
#
_ligand.id               LUR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{2-[(2-chloro-6-fluorop.."
#
data_LUT
#
_ligand.id               LUT
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
_ligand.name             "Lutein"
#
data_LVS
#
_ligand.id               LVS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-IODO-3-NITROPHENYLACE.."
#
data_LVV
#
_ligand.id               LVV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(4-methylphenyl)meth.."
#
data_LW2
#
_ligand.id               LW2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,4S)-3,4-dihydroxy-4.."
#
data_LY5
#
_ligand.id               LY5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,4aR,6S,8aR)-6-{[(2S.."
#
data_LYA
#
_ligand.id               LYA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{4-[2-(2-AMINO-4-OXO-.."
#
data_LYE
#
_ligand.id               LYE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{4-[2-(2-AMINO-4-OXO-.."
#
data_LZ1
#
_ligand.id               LZ1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1H-indazole"
#
data_LZ6
#
_ligand.id               LZ6
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O36 O12
2  C35 C1
3  O37 O11
4  C34 CA1
5  N38 N1
6  C33 CB1
7  C32 CG1
8  C30 CD1
9  N29 N2
10 C21 CA2
11 C20 CB2
12 S13 SG2
13 C22 C2 
14 O28 O2
15 N23 N3
16 C24 CA3
17 C25 C3
18 O26 O31
19 O27 O32
20 O31 OE1
21 C12 .
22 C11 .
23 N7  .
24 C8  .
25 C9  .
26 CL10 .
27 C1  .
28 C2  .
29 C3  .
30 C4  .
31 C5  .
32 C6  .
33 C14 .
34 C15 .
35 C16 .
36 C17 .
37 O18 .
38 O19 .
#
data_M0E
#
_ligand.id               M0E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MOENOMYCIN"
#
data_M12
#
_ligand.id               M12
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "10-METHYLUNDECANOICACID"
#
data_M16
#
_ligand.id               M16
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-[4-(2-aminoethyl)phen.."
#
data_M1N
#
_ligand.id               M1N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-3-METHYL-1-{[N-(MO.."
#
data_M2M
#
_ligand.id               M2M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-METHOXY-2-(2-METHOXYE.."
#
data_M2P
#
_ligand.id               M2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MANNITOL-1,6-DIPHOSPH.."
#
data_M43
#
_ligand.id               M43
_ligand.analogue_id      F43
_ligand.priority         y
_ligand.description      'Cofactor_FactorF430, methylthio'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 NI  NI
2 O01 OCD
3 C02 CAD
4 O03 OBD
5 C04 C9D
6 C05 C3D
7 C06 C4D
8 C07 CHA
9 C08 C1A
10 N09 NA
11 C10 C4A
12 C11 CHB
13 C12 C1B
14 N13 NB
15 C14 C4B
16 C15 CHC
17 C16 C1C
18 N17 NC
19 C18 C4C
20 C19 CHD
21 C20 C1D
22 N21 ND
23 C22 C2D
24 C23 C5D
25 C24 C6D
26 S25 .
27 C26 .
28 C27 C7D
29 O28 O8D
30 C29 C3C
31 C30 C8C
32 C31 C9C
33 C32 CAC
34 O33 OBC
35 O34 OCC
36 C35 C2C
37 C36 C5C
38 C37 C6C
39 O38 O7C
40 O39 O8C
41 C40 C3B
42 C41 CAB
43 C42 CBB
44 C43 CCB
45 O44 OEB
46 O45 ODB
47 C46 C2B
48 C47 C9B
49 C48 C8B
50 C49 C6B
51 O50 O7B
52 N51 N5B
53 C52 C3A
54 C53 CAA
55 C54 CBA
56 C55 CCA
57 O56 OEA
58 O57 ODA
59 C58 C2A
60 C59 C9A
61 C60 C5A
62 C61 C6A
63 N62 N8A
64 O63 O7A
#
data_M4R
#
_ligand.id               M4R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(2-amino-4-methylqui.."
#
data_M6T
#
_ligand.id               M6T
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "analogue TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CM6 .
#
data_M77
#
_ligand.id               M77
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(1,4-DIAZEPAN-1-SULFO.."
#
data_M7G
#
_ligand.id               M7G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7N-METHYL-8-HYDROGUANOS.."
#
data_M7U
#
_ligand.id               M7U
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(hexadecanoyloxy.."
#
data_MA4
#
_ligand.id               MA4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOHEXYL-HEXYL-BETA-D.."
#
data_MA5
#
_ligand.id               MA5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(6-(2-CYCLOHEXYLETHOX.."
#
data_MAE
#
_ligand.id               MAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MALEICACID"
#
data_MAH
#
_ligand.id               MAH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-3-METHYL-GLUT.."
#
data_MAY
#
_ligand.id               MAY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLARACHIDONYLFLUORO.."
#
data_MB3
#
_ligand.id               MB3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-methylpyrrolidin-2-one"
#
data_MBN
#
_ligand.id               MBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TOLUENE"
#
data_MBO
#
_ligand.id               MBO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MERCURIBENZOICACID"
#
data_MBR
#
_ligand.id               MBR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIBROMOMETHANE"
#
data_MC3
#
_ligand.id               MC3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIMYRISTOYL-RAC-GLY.."
#
data_MCA
#
_ligand.id               MCA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CEP
35 CP8 CDP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CS1 .
50 OS1 .
51 CS2 .
52 CS3 .
53 CS4 .
54 OS4 .
55 OS5 . 
#
data_MCD
#
_ligand.id               MCD
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CEP
35 CP8 CDP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 CPS S1P
49 CS1 .
50 OS1 .
51 CS2 .
52 CS3 .
53 CS4 .
54 OS4 .
55 OS5 .
#
data_MCN
#
_ligand.id               MCN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      MGD_class
_ligand.name             "Pterin Cytosine Dinucleotide"
#
data_MCO
#
_ligand.id               MCO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(3-MERCAPTO-2-METHYL-.."
#
data_MCT
#
_ligand.id               MCT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-METHYLCATECHOL"
#
data_MD1
#
_ligand.id               MD1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORICACID4-(2-AMIN.."
#
data_MDE
#
_ligand.id               MDE
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O4A O5A
2 O5A O4A
3 "C1'" .
4 "C2'" .
5 "O1'" .
6 "C3'" .
7 "C4'" .
8 "C5'" .
9 "C6'" .
10 "C7'" .
11 "C8'" .
12 "C9'" .
13 C10 .
14 SG  .
15 CB  .
16 CB1 .
17 OB1 .
#
data_MDN
#
_ligand.id               MDN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLENEDIPHOSPHONICACID"
#
data_MDO
#
_ligand.id               MDO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_MIO'
_ligand.name   "MIO cofactor"
#
data_ME2
#
_ligand.id               ME2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ETHOXY-2-(2-METHOXYET.."
#
data_MEB
#
_ligand.id               MEB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-methylprop-1-ene"
#
data_MEE
#
_ligand.id               MEE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHANETHIOL"
#
data_MER
#
_ligand.id               MER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4R,5S)-3-{[(3S,5S)-5-(.."
#
data_MEV
#
_ligand.id               MEV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(R)-MEVALONATE"
#
data_MF4
#
_ligand.id               MF4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAFLUOROMAGNESATE(2-)"
#
data_MFN
#
_ligand.id               MFN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[4,5,7-TRICARBOXYHEPT.."
#
data_MFX
#
_ligand.id               MFX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-cyclopropyl-6-fluoro-.."
#
data_MG
#
_ligand.id               MG
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Magnesium ion"
#
data_MGD
#
_ligand.id               MGD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Molybdopterin'
_ligand.name             "Molybdopterin cofactor"
#
data_MGE
#
_ligand.id               MGE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-(ALPHA-L-ALLOPYR.."
#
data_MGF
#
_ligand.id               MGF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIFLUOROMAGNESATE"
#
data_MGM
#
_ligand.id               MGM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[METHYL-(5-GERANYL-4-.."
#
data_MGP
#
_ligand.id               MGP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-METHYL-GUANOSINE-5'-T.."
#
data_MGR
#
_ligand.id               MGR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MALACHITEGREEN"
#
data_MGT
#
_ligand.id               MGT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7N-METHYL-8-HYDROGUANOS.."
#
data_MGX
#
_ligand.id               MGX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-METHYLGUANIDINE"
#
data_MH0
#
_ligand.id               MH0
_ligand.analogue_id      .
_ligand.priority         Y
_ligand.description      'HEA-class, Mesoheme'
_ligand.name             "Mesoheme"
#
data_MH9
#
_ligand.id               MH9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E,4E)-DODECA-2,4-DIEN.."
#
data_MHA
#
_ligand.id               MHA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(CARBAMOYLMETHYL-CARBOX.."
#
data_MHF
#
_ligand.id               MHF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,10-METHENYL-6,7,8-TRI.."
#
data_MIV
#
_ligand.id               MIV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MYCINAMICINIV"
#
data_MIX
#
_ligand.id               MIX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-DIHYDROXY-5,8-BIS({.."
#
data_MIY
#
_ligand.id               MIY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4S,4AS,5AR,12AS)-4,7-B.."
#
data_MK1
#
_ligand.id               MK1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[2(R)-HYDROXY-1(S)-IN.."
#
data_MK2
#
_ligand.id               MK2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~4~-[7-(1-benzofuran-2.."
#
data_ML1
#
_ligand.id               ML1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[2-(5-methoxy-1H-indo.."
#
data_MLA
#
_ligand.id               MLA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MALONICACID"
#
data_MLC
#
_ligand.id               MLC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CM1 .
50 OM2 .
51 CM2 .
52 CM3 .
53 OM3 .
54 OM4 .
#
data_MLD
#
_ligand.id               MLD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GLCNAC(BETA1-4)-MURNAC(.."
#
data_MLI
#
_ligand.id               MLI
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      'malonate-ion'
_ligand.name             "Malonate ion"
#
data_MLK
#
_ligand.id               MLK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLLYCACONITINE"
#
data_MLT
#
_ligand.id               MLT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MALATE"
#
data_MMC
#
_ligand.id               MMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLMERCURYION"
#
data_MMK
#
_ligand.id               MMK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[(2-{[(E)-2-(dimethy.."
#
data_MMP
#
_ligand.id               MMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-METHYLMESOPORPHYRIN"
#
data_MMV
#
_ligand.id               MMV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(2-{3-[(2,4-diamino-6.."
#
data_MMZ
#
_ligand.id               MMZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-METHYL-1,3-DIHYDRO-2H.."
#
data_MN
#
_ligand.id               MN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Manganese (II) ion"
#
data_MN1
#
_ligand.id               MN1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-CARBOXYPIPERIDINE"
#
data_MN3
#
_ligand.id               MN3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MANGANESE(III)ION"
#
data_MNB
#
_ligand.id               MNB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-MERCAPTO-2-NITRO-BENZ.."
#
data_MNH
#
_ligand.id               MNH
_ligand.analogue_id      HEM
_ligand.priority         y
_ligand.description      'HEA-class, manganese2+ PROTOPORPHYRIN IX'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 MN FE
#
data_MNM
#
_ligand.id               MNM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3S,4R,5R)-2,3,4-TRI.."
#
data_MNR
#
_ligand.id               MNR
_ligand.analogue_id      HEM
_ligand.priority         y
_ligand.description      'HEA-class, manganese3+ PROTOPORPHYRIN IX'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 MN FE
#
data_MO7
#
_ligand.id               MO7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEPTAMOLYBDATE"
#
data_MOA
#
_ligand.id               MOA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MYCOPHENOLICACID"
#
data_MOH
#
_ligand.id               MOH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHANOL"
#
data_MOM
#
_ligand.id               MOM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROXY(DIOXO)MOLYBDENUM"
#
data_MOO
#
_ligand.id               MOO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MOLYBDATEION"
#
data_MOS
#
_ligand.id               MOS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIOXOTHIOMOLYBDENUM(VI).."
#
data_MPG
#
_ligand.id               MPG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(Z)-octadec-9-enyl](2R.."
#
data_MPL
#
_ligand.id               MPL
_ligand.analogue_id      PLP
_ligand.priority         y
_ligand.description     'PLP-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O  O4A
2 C1 .
#
data_MPO
#
_ligand.id               MPO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3[N-MORPHOLINO]PROPANES.."
#
data_MPT
#
_ligand.id               MPT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BETA-MERCAPTOPROPIONICA.."
#
data_MQ7
#
_ligand.id               MQ7
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Menaquinone'
_ligand.name             "Menaquinone cofactor"
#
data_MQ8
#
_ligand.id               MQ8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MENAQUINONE8"
#
data_MQ9
#
_ligand.id               MQ9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MENAQUINONE-9"
#
data_MRY
#
_ligand.id               MRY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MESO-ERYTHRITOL"
#
data_MRZ
#
_ligand.id               MRZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "piperidine-1-carboximid.."
#
data_MSS
#
_ligand.id               MSS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_MTA
#
_ligand.id               MTA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-DEOXY-5'-METHYLTHIOA.."
#
data_MTE
#
_ligand.id               MTE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_MTL
#
_ligand.id               MTL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-MANNITOL"
#
data_MTM
#
_ligand.id               MTM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,4R)-2-(4-AMINO-5H-P.."
#
data_MTN
#
_ligand.id               MTN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-[(1-oxyl-2,2,5,5-tetr.."
#
data_MTP
#
_ligand.id               MTP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXYMETHYL-5-(6-ME.."
#
data_MTQ
#
_ligand.id               MTQ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_MTV
#
_ligand.id               MTV
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_MTX
#
_ligand.id               MTX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHOTREXATE"
#
data_MUA
#
_ligand.id               MUA
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C10    .   
2  O8     O24
3  06     O13
4  O2     O11
#
data_MUC
#
_ligand.id               MUC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2S)-5-oxo-2,5-dihydro.."
#
data_MUN
#
_ligand.id               MUN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{S})-2,3-bis(oxidan.."
#
data_MVL
#
_ligand.id               MVL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5R,6R,7S,8R)-5-(HYDROX.."
#
data_MXE
#
_ligand.id               MXE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-METHOXYETHANOL"
#
data_MXN
#
_ligand.id               MXN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-hydroxy(phenyl)eth.."
#
data_MYA
#
_ligand.id               MYA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 C4X C4B
8 O4X O4B
9 C5X C5B
10 O5X O5B
11 O1A O2A
12 O2A O1A
13 O5A O4A
14 O4A O5A
15 C12 CCP
16 C11 CBP
17 C14 CDP
18 C13 CEP
19 C10 CAP
20 O10 OAP
21 C9  C9P
22 O9  O9P
23 N8  N8P
24 C7  C7P
25 C6  C6P
26 C5  C5P
27 O5  O5P
28 N4  N4P
29 C3  C3P
30 C2  C2P
31 S1  S1P
32 C2M .
33 O2M .
34 C3M .
35 C4M .
36 C5M .
37 C6M .
38 C7M .
39 C8M .
40 C9M .
41 CAM .
42 CBM .
43 CCM .
44 CDM .
45 CEM .
46 CFM .
#
data_MYC
#
_ligand.id               MYC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5,7-TRIHYDROXY-2-(3,4.."
#
data_MYI
#
_ligand.id               MYI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5-methoxy-1H-indol-3-y.."
#
data_MYS
#
_ligand.id               MYS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTADECANE"
#
data_MYY
#
_ligand.id               MYY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-(PHOSPHONOOXY)-2.."
#
data_MZM
#
_ligand.id               MZM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(3-methyl-5-sulfamoyl.."
#
data_N01
#
_ligand.id               N01
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  P2B .
2  O1X .
3  O2X .
4  O3X .
5  CAA N7N
#
data_N1T
#
_ligand.id               N1T
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 "C1'" "N1'"
#
data_N1Y
#
_ligand.id               N1Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-chloro-5-{[(2E)-2-(ni.."
#
data_N22
#
_ligand.id               N22
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[3-(2,5-dimethoxyphen.."
#
data_N2H
#
_ligand.id               N2H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4-azanylbutylamino)met.."
#
data_N2O
#
_ligand.id               N2O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NITROUSOXIDE"
#
data_N2P
#
_ligand.id               N2P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTANE-1,5-DIAMINE"
#
data_N2Y
#
_ligand.id               N2Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2Z)-1-[(6-chloropyridi.."
#
data_N3T
#
_ligand.id               N3T
_ligand.analogue_id      TPP
_ligand.priority         y
_ligand.description      "TDP-class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 "C3'" "N3'"
#
data_N4P
#
_ligand.id               N4P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N,N-bis(3-aminopropyl)b.."
#
data_N7I
#
_ligand.id               N7I
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(1E)-3-hydroxyprop-1.."
#
data_N87
#
_ligand.id               N87
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,4R,5R)-1,4,5-trihyd.."
#
data_N88
#
_ligand.id               N88
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,4R,5R)-3-(tert-buty.."
#
data_N8E
#
_ligand.id               N8E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,6,9,12,15-PENTAOXATRI.."
#
data_N8V
#
_ligand.id               N8V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3S,6R)-4-(hydrox.."
#
data_NA
#
_ligand.id               NA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   "Sodium ion"
#
data_NA0
#
_ligand.id               NA0
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_NA7
#
_ligand.id               NA7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R,3R,4R,5R)-5-(6-AMI.."
#
data_NAD
#
_ligand.id               NAD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_NicotinamideAdenineDinucleotide'
_ligand.name   "Nicotinamide adenine dinucleotide"
#
data_NAE
#
_ligand.id               NAE
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  O5B O5D
10 C5B C5D
11 C4B C4D
12 O4B O4D
13 C3B C3D
14 O3B O3D
15 C2B C2D
16 O2B O2D
17 C1B C1D
18 C4P .
19 C3P .
20 OP  .
21 C2P .
#
data_NAI
#
_ligand.id               NAI
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'NADH, NAD-class'
_ligand.name   "NADH"
#
data_NAJ
#
_ligand.id               NAJ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class"
#
data_NAP
#
_ligand.id               NAP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'NADP , NAD-class'
_ligand.name             "NADP"
#
data_NAQ
#
_ligand.id               NAQ
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  O5B O5D
10 C5B C5D
11 C4B C4D
12 O4B O4D
13 C3B C3D
14 O3B O3D
15 C2B C2D
16 O2B O2D
17 C1B C1D
18 C4P .
19 C5P .
20 C3P .
21 OP  .
22 C2P .
23 C1P .
#
data_NAR
#
_ligand.id               NAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NARINGENIN"
#
data_NAX
#
_ligand.id               NAX
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O6N .
#
data_NBD
#
_ligand.id               NBD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CB1 .
2  CB2 .
3  CB3 .
4  CB4 .
5  CB5 .
6  CB6 .
7  CB7 .
8  O11 O1A
9  O12 O2A
10 O13 O1N
11 O13 O2N
#
data_NBB
#
_ligand.id               NBB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-BUTYL-BENZENESULFONAM.."
#
data_NBN
#
_ligand.id               NBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-BUTYLISOCYANIDE"
#
data_NBP
#
_ligand.id               NBP
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 BR8 .
2 P2B .
3 O1X .
4 O2X .
5 O3X .
#
data_NBU
#
_ligand.id               NBU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-BUTANE"
#
data_NCA
#
_ligand.id               NCA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NICOTINAMIDE"
#
data_NCC
#
_ligand.id               NCC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_NCD
#
_ligand.id               NCD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-CARBAMOYL-L-ASPARTATE"
#
data_NCN
#
_ligand.id               NCN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NICOTINATEMONONUCLEOTIDE"
#
data_NCT
#
_ligand.id               NCT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-3-(1-METHYLPYRROLID.."
#
data_ND2
#
_ligand.id               ND2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-3-(1-METHYLPYRROLID.."
#
data_NDC
#
_ligand.id               NDC
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  O5B O5D
10 C5B C5D
11 C4B C4D
12 O4B O4D
13 C3B C3D
14 O3B O3D
15 C2B C2D
16 O2B O2D
17 C1B C1D
18 CC6 .
19 CC1 .
20 OC1 .
21 CC2 .
22 CC3 .
23 CC4 .
24 CC5 .
#
data_NDE
#
_ligand.id               NDE
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C3  .
2  O31 .
3  C2  .
4  O2  .
5  C1  .
6  O1  .
7  P   .
8  O1P .
9  O2P .
10 O3P .
#
data_NDO
#
_ligand.id               NDO
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O6A N6A
2 P2B .
3 O1X .
4 O2X .
5 O3X .
#
data_NDP
#
_ligand.id               NDP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "NADPH"
#
data_NDS
#
_ligand.id               NDS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYLDIMETHYLAMMONIOPRO.."
#
data_NEA
#
_ligand.id               NEA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-DEOXY-5'-[2-(AMINO)E.."
#
data_NEC
#
_ligand.id               NEC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_NEG
#
_ligand.id               NEG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NEGAMYCIN"
#
data_NEH
#
_ligand.id               NEH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHANAMINE"
#
data_NEN
#
_ligand.id               NEN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ETHYL-PYRROLIDINE-2,5.."
#
data_NEQ
#
_ligand.id               NEQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-ETHYLMALEIMIDE"
#
data_NET
#
_ligand.id               NET
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAETHYLAMMONIUMION"
#
data_NEX
#
_ligand.id               NEX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_NFK
#
_ligand.id               NFK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N'-Formylkynurenine"
#
data_NFQ
#
_ligand.id               NFQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(E)-iminomethyl]-L-a.."
#
data_NFU
#
_ligand.id               NFU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "formyl[bis(hydrocyanato.."
#
data_NFV
#
_ligand.id               NFV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NI-FEOXIDIZEDACTIVECENTER"
#
data_NGH
#
_ligand.id               NGH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-ISOBUTYL-N-[4-METHOXY.."
#
data_NGM
#
_ligand.id               NGM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NOGALAMYCIN"
#
data_NGT
#
_ligand.id               NGT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3AR,5R,6S,7R,7AR-5-HYDR.."
#
data_NH3
#
_ligand.id               NH3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AMMONIA"
#
data_NHD
#
_ligand.id               NHD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O6A N6A
#
data_NHE
#
_ligand.id               NHE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[N-CYCLOHEXYLAMINO]ET.."
#
data_NHM
#
_ligand.id               NHM
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 C4X C4B
8 O4X O4B
9 C5X C5B
10 O5X O5B
11 O1A O2A
12 O2A O1A
13 O5A O4A
14 O4A O5A
15 C12 CCP
16 C11 CBP
17 C14 CDP
18 C13 CEP
19 C10 CAP
20 O10 OAP
21 C9  C9P
22 O9  O9P
23 N8  N8P
24 C7  C7P
25 C6  C6P
26 C5  C5P
27 O5  O5P
28 N4  N4P
29 C3  C3P
30 C2  C2P
31 S1  S1P
32 C2M .
33 O1M .
34 C3M .
35 C4M .
36 C5M .
37 C6M .
38 C7M .
39 C8M .
40 C9M .
41 CAM .
42 CBM .
43 CCM .
44 CDM .
45 CEM .
46 CP  .
47 C1M .
#
data_NHQ
#
_ligand.id               NHQ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 C4X C4B
8 O4X O4B
9 C5X C5B
10 O5X O5B
11 O9A O8A
12 O8A O9A
13 CP  .
14 C1M .
15 C12 CCP
16 C11 CBP
17 C14 CEP
18 C13 CDP
19 C10 CAP
20 O10 OAP
21 C9  C9P
22 O9  O9P
23 N8  N8P
24 C7  C7P
25 C6  C6P
26 C5  C5P
27 O5  O5P
28 N4  N4P
29 C3  C3P
30 C2  C2P
31 S1  S1P
32 O1M .
33 N50 .
34 C3M .
35 C4M .
36 C5M .
37 N51 .
38 CBM .
39 CCM .
40 CDM .
41 CEM .
42 N52 .
43 C9M .
44 C8M .
45 C7M .
46 N53 .
#
data_NHW
#
_ligand.id               NHW
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1X C1B
2 C2X C2B
3 O2X O2B
4 C3X C3B
5 O3X O3B
6 P3X P3B
7 C4X C4B
8 O4X O4B
9 C5X C5B
10 O5X O5B
11 O1A O2A
12 O2A O1A
13 O5A O4A
14 O4A O5A
15 C12 CCP
16 C11 CBP
17 C14 CDP
18 C13 CEP
19 C10 CAP
20 O10 OAP
21 C9  C9P
22 O9  O9P
23 N8  N8P
24 C7  C7P
25 C6  C6P
26 C5  C5P
27 O5  O5P
28 N4  N4P
29 C3  C3P
30 C2  C2P
31 S1  S1P
32 C2M .
33 O1M .
34 C3M .
35 C4M .
36 C5M .
37 C6M .
38 C7M .
39 C8M .
40 C9M .
41 CAM .
42 CBM .
43 CCM .
44 CDM .
45 CEM .
46 C1M .
47 CP  .
#
data_NI
#
_ligand.id               NI
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Nickel(II) ion"
#
data_NI9
#
_ligand.id               NI9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-FLUORO-1-(2-HYDROXY-2.."
#
data_NIO
#
_ligand.id               NIO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NICOTINICACID"
#
data_NIT
#
_ligand.id               NIT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-NITROANILINE"
#
data_NIZ
#
_ligand.id               NIZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "pyridine-4-carbohydrazide"
#
data_NKP
#
_ligand.id               NKP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-hydroxy-3-(phosp.."
#
data_NLG
#
_ligand.id               NLG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-ACETYL-L-GLUTAMATE"
#
data_NLX
#
_ligand.id               NLX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5A,17R)-4,5-EPOXY-3,14.."
#
data_NM2
#
_ligand.id               NM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-CARBOXY-N,N,N-TRIMETH.."
#
data_NME
#
_ligand.id               NME
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METHYLAMINE"
#
data_NMG
#
_ligand.id               NMG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANIDINOACETATE"
#
data_NMJ
#
_ligand.id               NMJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-chloropyrazine-2-carb.."
#
data_NMN
#
_ligand.id               NMN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BETA-NICOTINAMIDERIBOSE.."
#
data_NMR
#
_ligand.id               NMR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BETA-NICOTINAMIDERIBOSE.."
#
data_NMY
#
_ligand.id               NMY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NEOMYCIN"
#
data_NMX
#
_ligand.id               NMX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1I S1P
2 N1I .
3 O1I .
4 O2I .
#
data_NNO
#
_ligand.id               NNO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-HYDROXYISONICOTINICAC.."
#
data_NO
#
_ligand.id               NO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NITRICOXIDE"
#
data_NO2
#
_ligand.id               NO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NITRITEION"
#
data_NO3
#
_ligand.id               NO3
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "nitrate ion"
#
data_NOJ
#
_ligand.id               NOJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-DEOXYNOJIRIMYCIN"
#
data_NOP
#
_ligand.id               NOP
_ligand.analogue_id      PLP
_ligand.priority         y
_ligand.description      'PLP-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O1 .
#
data_NOS
#
_ligand.id               NOS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "INOSINE"
#
data_NOV
#
_ligand.id               NOV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NOVOBIOCIN"
#
data_NPL
#
_ligand.id               NPL
_ligand.analogue_id      PLP
_ligand.priority         y
_ligand.description      'PLP-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N4 O4A
2 C1 .
#
data_NPM
#
_ligand.id               NPM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1E)-PYRIDIN-2-YLMET.."
#
data_NPO
#
_ligand.id               NPO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P-NITROPHENOL"
#
data_NPQ
#
_ligand.id               NPQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-acetylnaphthylalanine"
#
data_NPS
#
_ligand.id               NPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-(6-methoxynaphth.."
#
data_NPW
#
_ligand.id               NPW
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N1D N1A
2  C2D C2A
3  N3D N3A
4  C4D C4A
5  C5D C5A
6  C6D C6A
7  N6D N6A
8  C1A C1B
9  O4D O4B
10 C2A C2B
11 O2A O2B
12 P   .
13 O1  .
14 O2  .
15 O3  .
16 C3A C3B
17 C4E C4B
18 C5E C5B
19 O5E O5B
20 OA2 O1A
21 OA1 O2A
22 OA3 O3
23 PB  PN
24 OB2 O2N
25 OB1 O1N
26 O5B O5D
27 C5B C5D
28 C4B C4D
29 O4B O4D
30 C3B C3D
31 O3B O3D
32 C2B C2D
33 O2B O2D
34 C1B C1D
35 N1C N1N
36 C2C C2N
37 C3C C3N
38 C7C C7N
39 O7C O7N
40 N7C N7N
41 C4C C4N
42 C5C C5N
43 C6C C6N
44 O6C .
#
data_NPX
#
_ligand.id               NPX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2-(6-methoxynaphth.."
#
data_NS0
#
_ligand.id               NS0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "all-trans-1,2-dihydrone.."
#
data_NS5
#
_ligand.id               NS5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "15-cis-1,2-dihydroneuro.."
#
data_NT
#
_ligand.id               NT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NETROPSIN"
#
data_NTA
#
_ligand.id               NTA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NITRILOTRIACETICACID"
#
data_NTJ
#
_ligand.id               NTJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "R-ETHYLN,N-DIMETHYLPHOS.."
#
data_NTM
#
_ligand.id               NTM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "QUINOLINICACID"
#
data_NTN
#
_ligand.id               NTN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISONICOTINAMIDINE"
#
data_NTZ
#
_ligand.id               NTZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "NOJIRIMYCINETETRAZOLE"
#
data_NU4
#
_ligand.id               NU4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-methyl-N-(pyridin-4-y.."
#
data_NUP
#
_ligand.id               NUP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_NVP
#
_ligand.id               NVP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "11-CYCLOPROPYL-5,11-DIH.."
#
data_NVU
#
_ligand.id               NVU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(1,2-benzoxazol-3-yl).."
#
data_NXL
#
_ligand.id               NXL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,5R)-1-formyl-5-[(su.."
#
data_O
#
_ligand.id               O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXYGENATOM"
#
data_O31
#
_ligand.id               O31
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_O3V
#
_ligand.id               O3V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-hydroxy-7,7-dimethyl-.."
#
data_O4B
#
_ligand.id               O4B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4,7,10,13,16-HEXAOXAC.."
#
data_O65
#
_ligand.id               O65
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4,7,10,13,16-HEXAOXAC.."
#
data_O7B
#
_ligand.id               O7B
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3~{a}~{S})-2-[(3~{S})-.."
#
data_OAA
#
_ligand.id               OAA
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "Oxaloacetic acid"
#
data_OAF
#
_ligand.id               OAF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,2-difluoro-3,3-dihydr.."
#
data_OAN
#
_ligand.id               OAN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-(2-ACETAMIDO-2-DEOXYD.."
#
data_OAQ
#
_ligand.id               OAQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{(2S)-7-nitro-2-[(propa.."
#
data_OBN
#
_ligand.id               OBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OUABAIN"
#
data_OC9
#
_ligand.id               OC9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OCTAN-1-OL"
#
data_OCA
#
_ligand.id               OCA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OCTANOICACID(CAPRYLICAC.."
#
data_OCT
#
_ligand.id               OCT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-OCTANE"
#
data_OCZ
#
_ligand.id               OCZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-6-chloro-2,3,4,9-t.."
#
data_ODN
#
_ligand.id               ODN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1beta,6beta,7beta,8alp.."
#
data_ODP
#
_ligand.id               ODP
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  P2B .
2  O1X .
3  O2X .
4  O3X .
5  O99 .
#
data_OE7
#
_ligand.id               OE7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-({4-[(2-amino-4-oxo-4.."
#
data_OEC
#
_ligand.id               OEC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXYGENEVOLVINGSYSTEM"
#
data_OED
#
_ligand.id               OED
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-({4-[(2-amino-4-oxo-.."
#
data_OEH
#
_ligand.id               OEH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-({4-[(2-amino-4-oxo-.."
#
data_OES
#
_ligand.id               OES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-OCTYL-2-HYDROXYETHYLS.."
#
data_OEX
#
_ligand.id               OEX
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
_ligand.name             "Ca-Mn4-O5 cluster"
#
data_OEY
#
_ligand.id               OEY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CA-MN4-O6CLUSTER"
#
data_OF7
#
_ligand.id               OF7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[2-({4-[(2-amino-4-oxo-.."
#
data_OFE
#
_ligand.id               OFE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_OGA
#
_ligand.id               OGA
_ligand.analogue_id      AKG
_ligand.priority         y
_ligand.description      .
_ligand.name   	    	 "N-oxalylglycine"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N1   C3
2 "O2'" O5
#
data_OGK
#
_ligand.id               OGK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S)-2-ethyl-1-({[(3.."
#
data_OH
#
_ligand.id               OH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROXIDEION"
#
data_OHN
#
_ligand.id               OHN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-3-OXO-DODECANOYL-L-HO.."
#
data_OHT
#
_ligand.id               OHT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXYTAMOXIFEN"
#
data_OHX
#
_ligand.id               OHX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "osmium(III)hexammine"
#
data_OK3
#
_ligand.id               OK3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "osmium(III)hexammine"
#
data_OLA
#
_ligand.id               OLA
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
_ligand.name             "Oleic acid"
#
data_OLB
#
_ligand.id               OLB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2,3-dihydroxypropy.."
#
data_OMD
#
_ligand.id               OMD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,6-DIHYDROXYPHENYL).."
#
data_OMO
#
_ligand.id               OMO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MO(VI)(=O)(OH)2CLUSTER"
#
data_OMP
#
_ligand.id               OMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OROTIDINE-5'-MONOPHOSPH.."
#
data_ONM
#
_ligand.id               ONM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-O-(N-METHYLANTHRANIL.."
#
data_ONT
#
_ligand.id               ONT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-O-(N-METHYLANTHRANIL.."
#
data_OOG
#
_ligand.id               OOG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-OXOADIPICACID"
#
data_OPC
#
_ligand.id               OPC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(7R,17E)-4-HYDROXY-N,N,.."
#
data_OPE
#
_ligand.id               OPE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHORICACIDMONO-(2-A.."
#
data_ORO
#
_ligand.id               ORO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OROTICACID"
#
data_OSB
#
_ligand.id               OSB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-SUCCINYLBENZOATE"
#
data_OSD
#
_ligand.id               OSD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-{3-(aminomethyl)-4-[(.."
#
data_OSF
#
_ligand.id               OSF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "octylsulfate"
#
data_OSG
#
_ligand.id               OSG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-[3-(aminomethyl)-4-pr.."
#
data_OSM
#
_ligand.id               OSM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(OXIDOSULFANYL)METHAN.."
#
data_OTA
#
_ligand.id               OTA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(OXALYL-AMINO)-4,5,6,.."
#
data_OTP
#
_ligand.id               OTP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E,6E,10E,14E,18E,22E,.."
#
data_OTR
#
_ligand.id               OTR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2R-AMINO-1-HYDROXYET.."
#
data_OTS
#
_ligand.id               OTS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(2S-AMINO-1-HYDROXYET.."
#
data_OTT
#
_ligand.id               OTT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E,4E,6E)-octa-2,4,6-t.."
#
data_OUA
#
_ligand.id               OUA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-[5-(aminomethyl)pyrid.."
#
data_OUS
#
_ligand.id               OUS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-{3-(aminomethyl)-4-[(.."
#
data_OXD
#
_ligand.id               OXD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXALICACID"
#
data_OXE
#
_ligand.id               OXE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ORTHO-XYLENE"
#
data_OXK
#
_ligand.id               OXK
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O1A
26 O11 O2A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CM1 .
50 OM2 .
51 CM2 .
52 OM3 .
53 OM4 .
#
data_OXL
#
_ligand.id               OXL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXALATEION"
#
data_OXM
#
_ligand.id               OXM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXAMICACID"
#
data_OXN
#
_ligand.id               OXN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXTOXYNOL-10"
#
data_OXQ
#
_ligand.id               OXQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXY-1,2,5-OXADIAZ.."
#
data_OXY
#
_ligand.id               OXY
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Oxygen"
#
data_P06
#
_ligand.id               P06
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Dabrafenib"
#
data_P0T
#
_ligand.id               P0T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "cannabidiol"
#
data_P15
#
_ligand.id               P15
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,5,8,11,14,17-HEXAOXAN.."
#
#
data_P1H
#
_ligand.id               P1H
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  N4  N1A
2  C9  C2A
3  N5  N3A
4  C10 C4A
5  C7  C5A
6  C8  C6A
7  N3  N6A
8  N2  N7A
9  C6  C8A
10 N1  N9A
11 C5  C1B
12 O4  O4B
13 C4  C2B
14 O6  O2B
15 C3  C3B
16 O5  O3B
17 C2  C4B
18 C1  C5B
19 O3  O5B
20 P1  PA
21 O2  O1A
22 O1  O2A
23 O7  O3
24 P2  PN
25 O8  O2N
26 O9  O1N
27 O10 O5D
28 C11 C5D
29 C12 C4D
30 O11 O4D
31 C12 C3D
32 O12 O3D
33 C14 C2D
34 O13 O2D
35 C15 C1D
36 N6  N1N
37 C16 C2N
38 C17 C3N 
39 C18 C7N
40 O14 O7N
41 N7  N7N
42 C19 C4N
43 C20 C5N
44 C21 C6N
45 C22 .
46 O15 .
47 C25 .
48 C24 .
49 C23 .
50 N8  .
51 C27 .
52 C26 .
53 C29 .
54 C28 .
55 C30 .
#
data_P1T
#
_ligand.id               P1T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[({3-HYDROXY-2-METHYL.."
#
data_P1W
#
_ligand.id               P1W
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-methylbut-2-en-1-ol"
#
data_P1Z
#
_ligand.id               P1Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-BUTYL-1,2-DIPHENYL-PY.."
#
data_P22
#
_ligand.id               P22
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ETHYLDIHYDROGENDIPHOSPH.."
#
data_P32
#
_ligand.id               P32
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[(2S)-3-(tert-butyla.."
#
data_P34
#
_ligand.id               P34
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~2~,N~2~-DIMETHYL-N~1~.."
#
data_P3A
#
_ligand.id               P3A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHATIDYLGLYCEROL-PH.."
#
data_P3P
#
_ligand.id               P3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-AMINO-4-[METHYL(.."
#
data_P3S
#
_ligand.id               P3S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-METHIONINE-S-SULFOXIM.."
#
data_P4C
#
_ligand.id               P4C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-ACETALDEHYDYL-HEXAETH.."
#
data_P4K
#
_ligand.id               P4K
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "polyethyleneglycol"
#
data_P4O
#
_ligand.id               P4O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-QUINOLIN-3-YLPYRID.."
#
data_P4P
#
_ligand.id               P4P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAPHENYLPHOSPHONIUM"
#
data_P52
#
_ligand.id               P52
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Nalpha-[(2S)-2-{[[(1R)-.."
#
data_P5F
#
_ligand.id               P5F
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C22 .
2 C21 .
3 C23 .
4 N2  .
5 C1  .
6 C3  .
7 O3  .
8 O1  .
#
data_P5S
#
_ligand.id               P5S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-[(R)-{[(2R)-2,3-bis(o.."
#
data_P6F
#
_ligand.id               P6F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,6-di-O-phosphono-D-fr.."
#
data_P6L
#
_ligand.id               P6L
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-{[{[(2S)-2,3-DIH.."
#
data_P77
#
_ligand.id               P77
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-chloro-10-[3-(4-methy.."
#
data_P9P
#
_ligand.id               P9P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-chloranyl-4-nitro-phe.."
#
data_PA8
#
_ligand.id               PA8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIOCTANOYL-SN-GLYCE.."
#
data_PAB
#
_ligand.id               PAB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINOBENZOICACID"
#
data_PAC
#
_ligand.id               PAC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHENYLACETICACID"
#
data_PAD
#
_ligand.id               PAD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C1N N1N
2 N2N C2N
#
data_PAE
#
_ligand.id               PAE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONOACETICACID"
#
data_PAF
#
_ligand.id               PAF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PANTOATE"
#
data_PAH
#
_ligand.id               PAH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONOACETOHYDROXAMI.."
#
data_PAL
#
_ligand.id               PAL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(PHOSPHONACETYL)-L-AS.."
#
data_PAM
#
_ligand.id               PAM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PALMITOLEICACID"
#
data_PAO
#
_ligand.id               PAO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(PHOSPHONOACETYL)-L-O.."
#
data_PAP
#
_ligand.id               PAP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-PHOSPHATE-ADENOSINE-.."
#
data_PAR
#
_ligand.id               PAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PAROMOMYCIN"
#
data_PAZ
#
_ligand.id               PAZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(2R)-2-hydroxy-3,3-d.."
#
data_PB2
#
_ligand.id               PB2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(biphenyl-4-ylmethyl).."
#
data_PBC
#
_ligand.id               PBC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHENYLBORONICACID"
#
data_PBD
#
_ligand.id               PBD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(3,4-dimethoxyphenyl).."
#
data_PBE
#
_ligand.id               PBE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,1-DIMETHYL-PROLINIUM"
#
data_PBG
#
_ligand.id               PBG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[5-(AMINOMETHYL)-4-(C.."
#
data_PBM
#
_ligand.id               PBM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIMETHYLLEADION"
#
data_PBU
#
_ligand.id               PBU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-3-{[(R)-HYDROXY{[(.."
#
data_PBZ
#
_ligand.id               PBZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P-AMINOBENZAMIDINE"
#
data_PC
#
_ligand.id               PC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOCHOLINE"
#
data_PC4
#
_ligand.id               PC4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRACHLOROPLATINATE(II)"
#
data_PC7
#
_ligand.id               PC7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(7S)-4-HYDROXY-N,N,N-TR.."
#
data_PCD
#
_ligand.id               PCD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_PCF
#
_ligand.id               PCF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIACYL-SN-GLYCERO-3.."
#
data_PCG
#
_ligand.id               PCG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLICGUANOSINEMONOPHOS.."
#
data_PCI
#
_ligand.id               PCI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTACHLOROPHENOL"
#
data_PCP
#
_ligand.id               PCP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-ALPHA-PYROPHOSPHORYL-.."
#
data_PCR
#
_ligand.id               PCR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P-CRESOL"
#
data_PCT
#
_ligand.id               PCT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONOACETAMIDE"
#
data_PCW
#
_ligand.id               PCW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIOLEOYL-SN-GLYCERO.."
#
data_PD2
#
_ligand.id               PD2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIDINE-2,4-DICARBOXYL.."
#
data_PDA
#
_ligand.id               PDA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(3-HYDROXY-2-METHYL-.."
#
data_PDC
#
_ligand.id               PDC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIDINE-2,6-DICARBOXYL.."
#
data_PDF
#
_ligand.id               PDF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4,4-difluoro-L-proline"
#
data_PDG
#
_ligand.id               PDG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-({3-HYDROXY-2-METHYL-.."
#
data_PDN
#
_ligand.id               PDN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "17,21-DIHYDROXYPREGNA-1.."
#
data_PDO
#
_ligand.id               PDO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,3-PROPANDIOL"
#
data_PDP
#
_ligand.id               PDP
_ligand.analogue_id      PLP
_ligand.priority         y
_ligand.description      'PLP-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 O5A O4P
2 PA  P
3 O2A O3P
4 OA1 O2P
5 O3A O1P
6 PB  .
7 O1B .
8 O2B .
9 O3B .
#
data_PDY
#
_ligand.id               PDY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~7~-(4-ethoxyphenyl)-6.."
#
data_PE0
#
_ligand.id               PE0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PTERINE"
#
data_PEA
#
_ligand.id               PEA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHENYLETHYLAMINE"
#
data_PEB
#
_ligand.id               PEB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHYCOERYTHROBILIN"
#
data_PED
#
_ligand.id               PED
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTANE-3,4-DIOL-5-PHOS.."
#
data_PEE
#
_ligand.id               PEE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-Dioleoyl-sn-glycero.."
#
data_PEF
#
_ligand.id               PEF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DI-PALMITOYL-3-SN-PHOSP.."
#
data_PEL
#
_ligand.id               PEL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHENYL-ETHANOL"
#
data_PEO
#
_ligand.id               PEO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROGENPEROXIDE"
#
data_PEP
#
_ligand.id               PEP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOENOLPYRUVATE"
#
data_PEQ
#
_ligand.id               PEQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-PHOSPHOLACTATE"
#
data_PER
#
_ligand.id               PER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PEROXIDEION"
#
data_PEU
#
_ligand.id               PEU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,5,8,11,14,17,20,23,26.."
#
data_PEV
#
_ligand.id               PEV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-{[(2-AMINOETHOXY.."
#
data_PFB
#
_ligand.id               PFB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3,4,5,6-PENTAFLUOROBE.."
#
data_PFL
#
_ligand.id               PFL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,6-BIS(1-METHYLETHYL)P.."
#
data_PGA
#
_ligand.id               PGA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-PHOSPHOGLYCOLICACID"
#
data_PGD
#
_ligand.id               PGD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-5,6-DIMERCAPTO-.."
#
data_PGH
#
_ligand.id               PGH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHOGLYCOLOHYDROXAMI.."
#
data_PGO
#
_ligand.id               PGO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-1,2-PROPANEDIOL"
#
data_PGR
#
_ligand.id               PGR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "R-1,2-PROPANEDIOL"
#
data_PGT
#
_ligand.id               PGT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-{[{[(2R)-2,3-DIH.."
#
data_PGU
#
_ligand.id               PGU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-({3-hydroxy-2-methyl-.."
#
data_PGW
#
_ligand.id               PGW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-2-{[(S)-{[(2S)-2,3.."
#
data_PH1
#
_ligand.id               PH1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-[DI-2,6,10,14-TETRA.."
#
data_PH2
#
_ligand.id               PH2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-6-HYDROXYMETHYL.."
#
data_PHB
#
_ligand.id               PHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P-HYDROXYBENZOICACID"
#
data_PHN
#
_ligand.id               PHN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,10-PHENANTHROLINE"
#
data_PHO
#
_ligand.id               PHO
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Pheophytin A" 
#
data_PHQ
#
_ligand.id               PHQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "benzylchlorocarbonate"
#
data_PHR
#
_ligand.id               PHR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1,3,7-TRIHYDRO-9-D-R.."
#
data_PHS
#
_ligand.id               PHS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONICACID"
#
data_PHT
#
_ligand.id               PHT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHTHALICACID"
#
data_PHU
#
_ligand.id               PHU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-phenylurea"
#
data_PI
#
_ligand.id               PI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYDROGENPHOSPHATEION"
#
data_PIB
#
_ligand.id               PIB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(BUTANOYLOXY)-1-{[(HY.."
#
data_PID
#
_ligand.id               PID
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PERIDININ"
#
data_PIE
#
_ligand.id               PIE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIACYL-SN-GLYCERO-3.."
#
data_PIK
#
_ligand.id               PIK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-{[(R)-hydroxy{[(.."
#
data_PIM
#
_ligand.id               PIM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-PHENYL-1H-IMIDAZOLE"
#
data_PIN
#
_ligand.id               PIN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_PIO
#
_ligand.id               PIO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R)-2-octanoyloxy-3-[.."
#
data_PIS
#
_ligand.id               PIS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIHYDROGENTHIODIPHOSPH.."
#
data_PIT
#
_ligand.id               PIT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PICEATANNOL"
#
data_PKZ
#
_ligand.id               PKZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Palmitoyl-CoA"
#
data_PL3
#
_ligand.id               PL3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXADECAN-1-OL"
#
data_PL6
#
_ligand.id               PL6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(E)-N-({3-hydroxy-2-met.."
#
data_PL9
#
_ligand.id               PL9
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Plastoquinone 9"
#
data_PLA
#
_ligand.id               PLA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(3-HYDROXY-2-METHYL-.."
#
data_PLC
#
_ligand.id               PLC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIUNDECYLPHOSPHATIDYLCH.."
#
data_PLG
#
_ligand.id               PLG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-GLYCINE-[3-HYDROXY-2-.."
#
data_PLL
#
_ligand.id               PLL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Palladium(II)allylcomplex"
#
data_PLP
#
_ligand.id               PLP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_VitB6'
_ligand.name   "Vitamin B6"
#
data_PLQ
#
_ligand.id               PLQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-benzoquinone"
#
data_PLR
#
_ligand.id               PLR
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'PLP-class'
#
data_PLS
#
_ligand.id               PLS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[3-HYDROXY-2-METHYL-5-P.."
#
data_PLX
#
_ligand.id               PLX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(9R,11S)-9-({[(1S)-1-HY.."
#
data_PM7
#
_ligand.id               PM7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5aS,12aS,13aS)-12,12-d.."
#
data_PM8
#
_ligand.id               PM8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-(2-{[N-(2-HYDROXY-4-{.."
#
data_PMB
#
_ligand.id               PMB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PARA-MERCURY-BENZENESUL.."
#
data_PMC
#
_ligand.id               PMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(PHOSPHONOMETHYL)PYRI.."
#
data_PML
#
_ligand.id               PML
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PIMELICACID"
#
data_PMM
#
_ligand.id               PMM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PTERIN-6-YL-METHYL-MONO.."
#
data_PMP
#
_ligand.id               PMP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'PLP-class'
#
data_PMR
#
_ligand.id               PMR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Protochlorophyllide"
#
data_PMS
#
_ligand.id               PMS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "phenylmethanesulfonicacid"
#
data_PMV
#
_ligand.id               PMV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-HYDROXY-3-METHYL.."
#
data_PN7
#
_ligand.id               PN7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N~3~-[(2S)-2-hydroxy-3,.."
#
data_PNM
#
_ligand.id               PNM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OPENFORM-PENICILLING"
#
data_PNN
#
_ligand.id               PNN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENICILLING"
#
data_PNS
#
_ligand.id               PNS
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Phosphopantetheine'
_ligand.name             "Phosphopantetheine"
#
data_PNT
#
_ligand.id               PNT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,5-BIS(4-AMIDINOPHENOX.."
#
data_PNX
#
_ligand.id               PNX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,7-DIMETHYL-1-(5-OXOHE.."
#
data_PO2
#
_ligand.id               PO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HYPOPHOSPHITE"
#
data_PO3
#
_ligand.id               PO3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHITEION"
#
data_POA
#
_ligand.id               POA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONOACETALDEHYDE"
#
data_POG
#
_ligand.id               POG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(20S)-2,5,8,11,14,17-HE.."
#
data_POL
#
_ligand.id               POL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-PROPANOL"
#
data_POP
#
_ligand.id               POP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Pyrophosphate 2-"
#
data_POV
#
_ligand.id               POV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-3-(hexadecanoyloxy.."
#
data_PP1
#
_ligand.id               PP1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-TER-BUTYL-3-P-TOLYL-1.."
#
data_PP2
#
_ligand.id               PP2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-TERT-BUTYL-3-(4-CHLOR.."
#
data_PP9
#
_ligand.id               PP9
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class, PROTOPORPHYRIN IX'
_ligand.name             "Protoporphyrin IX"
#
data_PPE
#
_ligand.id               PPE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[(1,3-DICARBOXY-PROPY.."
#
data_PPF
#
_ligand.id               PPF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHONOFORMICACID"
#
data_PPG
#
_ligand.id               PPG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E,3E)-4-(2-aminoethox.."
#
data_PPI
#
_ligand.id               PPI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROPANOICACID"
#
data_PPK
#
_ligand.id               PPK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(DIPHOSPHONO)AMINOPHOSP.."
#
data_PPQ
#
_ligand.id               PPQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHINOTHRICIN"
#
data_PPS
#
_ligand.id               PPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_PPV
#
_ligand.id               PPV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYROPHOSPHATE"
#
data_PPY
#
_ligand.id               PPY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-PHENYLPYRUVICACID"
#
data_PQ0
#
_ligand.id               PQ0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-4-OXO-4,7-DIHYD.."
#
data_PQ9
#
_ligand.id               PQ9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-[(2E,6E,10E,14E,18E,2.."
#
data_PQJ
#
_ligand.id               PQJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "fos-choline-14"
#
data_PQN
#
_ligand.id               PQN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Vitamin K"
#
data_PQQ
#
_ligand.id               PQQ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_PyrroloquinolineQuinone'
_ligand.name             "Pyrroloquinoline quinone"
#
data_PR6
#
_ligand.id               PR6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-chloro-3-oxopropanoic.."
#
data_PRE
#
_ligand.id               PRE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PREPHENICACID"
#
data_PRF
#
_ligand.id               PRF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-DEAZA-7-AMINOMETHYL-G.."
#
data_PRL
#
_ligand.id               PRL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROFLAVIN"
#
data_PRX
#
_ligand.id               PRX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_PRZ
#
_ligand.id               PRZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-ISOBUTYL-3-METHOXYPYR.."
#
data_PS9
#
_ligand.id               PS9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "octathiocane"
#
data_PSF
#
_ligand.id               PSF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DICAPROYL-SN-PHOSPH.."
#
data_PSZ
#
_ligand.id               PSZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[({3-HYDROXY-2-METHYL.."
#
data_PT1
#
_ligand.id               PT1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PTEROICACID"
#
data_PT4
#
_ligand.id               PT4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PLATINUM(IV)ION"
#
data_PT5
#
_ligand.id               PT5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-2-{[(R)-hydroxy{[(.."
#
data_PT6
#
_ligand.id               PT6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-(3-amino-2-methylbenz.."
#
data_PTD
#
_ligand.id               PTD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PENTANEDIAL"
#
data_PTE
#
_ligand.id               PTE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TUNGSTOPTERINCOFACTOR"
#
data_PTY
#
_ligand.id               PTY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHOSPHATIDYLETHANOLAMINE"
#
data_PUB
#
_ligand.id               PUB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHYCOUROBILIN"
#
data_PUG
#
_ligand.id               PUG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(1,3,7-TRIHYDRO-9-D-R.."
#
data_PUT
#
_ligand.id               PUT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,4-DIAMINOBUTANE"
#
data_PV4
#
_ligand.id               PV4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-phenoxy-5-propyl-phenol"
#
data_PVE
#
_ligand.id               PVE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-1-CARBOXY-5-[(3-CA.."
#
data_PVN
#
_ligand.id               PVN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHYCOVIOLOBILIN"
#
data_PX1
#
_ligand.id               PX1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1Z)-7-AMINO-1-(HYDROXY.."
#
data_PX2
#
_ligand.id               PX2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DILAUROYL-SN-GLYCER.."
#
data_PX4
#
_ligand.id               PX4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIMYRISTOYL-SN-GLYC.."
#
data_PX6
#
_ligand.id               PX6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIPALMITOYL-SN-GLYC.."
#
data_PXG
#
_ligand.id               PXG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[O-PHOSPHONOPYRIDOXYL.."
#
data_PXL
#
_ligand.id               PXL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-HYDROXY-5-(HYDROXYMET.."
#
data_PXN
#
_ligand.id               PXN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-1-[3-{[(2R)-2-hydr.."
#
data_PXP
#
_ligand.id               PXP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'PLP-class'
#
data_PXQ
#
_ligand.id               PXQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRIDOXINE-5'-PHOSPHATE"
#
data_PXX
#
_ligand.id               PXX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-1,10-phenanthrolin-5-.."
#
data_PXZ
#
_ligand.id               PXZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-1,9-DICARBONYL-.."
#
data_PY0
#
_ligand.id               PY0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S)-1-amino-1,2-dih.."
#
data_PYB
#
_ligand.id               PYB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-AMINO-(1-METHYLPYRROL.."
#
data_PYC
#
_ligand.id               PYC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRROLE-2-CARBOXYLATE"
#
data_PYE
#
_ligand.id               PYE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAHYDROPYRAN"
#
data_PYG
#
_ligand.id               PYG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZENE-1,2,3-TRIOL"
#
data_PYJ
#
_ligand.id               PYJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHENYLETHANE"
#
data_PYR
#
_ligand.id               PYR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRUVICACID"
#
data_PYV
#
_ligand.id               PYV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-bromo-N-(pyridin-2-yl.."
#
data_PYW
#
_ligand.id               PYW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Pyridomycin"
#
data_PYZ
#
_ligand.id               PYZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-IODOPYRAZOLE"
#
data_PZI
#
_ligand.id               PZI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-oxopyrrolidin-1-yl.."
#
data_PZO
#
_ligand.id               PZO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRAZOLE"
#
data_PZP
#
_ligand.id               PZP
_ligand.analogue_id      PLP
_ligand.priority         y
_ligand.description      'PLP-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 N4A  O4A
2 HN4A .
#
data_Q16
#
_ligand.id               Q16
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-((((3S,5R)-5-(((6-ami.."
#
data_Q21
#
_ligand.id               Q21
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-(naphthalen-1-yl.."
#
data_Q5M
#
_ligand.id               Q5M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(naphthalen-1-yl)-4-o.."
#
data_Q6F
#
_ligand.id               Q6F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(2,4-dichlorophenyl).."
#
data_Q9C
#
_ligand.id               Q9C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(3-aminopropyl)am.."
#
data_QBK
#
_ligand.id               QBK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(3-aminopropyl)am.."
#
data_QBQ
#
_ligand.id               QBQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{4-[(3-aminopropyl)am.."
#
data_QCT
#
_ligand.id               QCT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(3,4-dihydroxyphenyl).."
#
data_QGP
#
_ligand.id               QGP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-amino-3-[2',4'-d.."
#
data_QHC
#
_ligand.id               QHC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QHP
#
_ligand.id               QHP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QHS
#
_ligand.id               QHS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QJB
#
_ligand.id               QJB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QKQ
#
_ligand.id               QKQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QLB
#
_ligand.id               QLB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(8R)-4-(4-chloro-3-f.."
#
data_QMR
#
_ligand.id               QMR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "VARENICLINE"
#
data_QNG
#
_ligand.id               QNG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1S)-1-(3-{4-chloro-.."
#
data_QNJ
#
_ligand.id               QNJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3beta,5beta,14beta,17a.."
#
data_QNP
#
_ligand.id               QNP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-1-(nonanoyloxy)-3-.."
#
data_QPT
#
_ligand.id               QPT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_QQ4
#
_ligand.id               QQ4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_QQ7
#
_ligand.id               QQ7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "cucurbit[7]uril"
#
data_QQJ
#
_ligand.id               QQJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-({4-[4-(4-fluoroph.."
#
data_QQM
#
_ligand.id               QQM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-({4-[4-(4-fluoroph.."
#
data_QR8
#
_ligand.id               QR8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-({4-[4-(4-fluoroph.."
#
data_QRP
#
_ligand.id               QRP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,8aS)-3-(1H-indol-3-.."
#
data_QSC
#
_ligand.id               QSC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-phenylethanamine"
#
data_QST
#
_ligand.id               QST
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-phenylethanamine"
#
data_QT8
#
_ligand.id               QT8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-phenylethanamine"
#
data_QUA
#
_ligand.id               QUA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-HYDROXY-4-(1-HYDROXYE.."
#
data_QUE
#
_ligand.id               QUE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5,7,3',4'-PENTAHYDROX.."
#
data_QUI
#
_ligand.id               QUI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-CARBOXYQUINOXALINE"
#
data_QUJ
#
_ligand.id               QUJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-azanyl-4-(2-methylpro.."
#
data_QUK
#
_ligand.id               QUK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-azanyl-4-(3-azanylpro.."
#
data_QUS
#
_ligand.id               QUS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-2-AMINO-3-(3,5-DIOX.."
#
data_QVE
#
_ligand.id               QVE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-azanyl-4-(2-hydroxy-2.."
#
data_QVR
#
_ligand.id               QVR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2~{R},3~{R},4~{S},5~{R.."
#
data_QVS
#
_ligand.id               QVS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-azanyl-4-oxidanyl-qui.."
#
data_R16
#
_ligand.id               R16
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXADECANE"
#
data_R1T
#
_ligand.id               R1T
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_R2F
#
_ligand.id               R2F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXADECANE"
#
data_R2R
#
_ligand.id               R2R
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXADECANE"
#
data_R3F
#
_ligand.id               R3F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXADECANE"
#
data_R52
#
_ligand.id               R52
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-O-phosphono-D-ribose"
#
data_R5T
#
_ligand.id               R5T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "tert-butyl{(1S)-2-(hydr.."
#
data_R5X
#
_ligand.id               R5X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-amino-N-{(1R)-2-(hydr.."
#
data_R75
#
_ligand.id               R75
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-amino-N-{(1R)-2-(hydr.."
#
data_R78
#
_ligand.id               R78
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[(7R)-8-cyclopentyl-.."
#
data_RAL
#
_ligand.id               RAL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RALOXIFENE"
#
data_RAP
#
_ligand.id               RAP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RAPAMYCINIMMUNOSUPPRESS.."
#
data_RAR
#
_ligand.id               RAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-(3,4-dimethoxy-5-{(1E.."
#
data_RB0
#
_ligand.id               RB0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D-ribitol"
#
data_RB6
#
_ligand.id               RB6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_RBF
#
_ligand.id               RBF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FMN-class, RIBOFLAVIN"
_ligand.name             "Riboflavin"
#
data_RCO
#
_ligand.id               RCO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RESORCINOL"
#
data_RCP
#
_ligand.id               RCP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-1'-(9-ANTHRYLCARBO.."
#
data_RCY
#
_ligand.id               RCY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3'R)-1'-oxyl-2',2',5',.."
#
data_RDC
#
_ligand.id               RDC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RADICICOL"
#
data_RDL
#
_ligand.id               RDL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6,7-DIOXO-5H-8-RIBITYLA.."
#
data_REA
#
_ligand.id               REA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RETINOICACID"
#
data_RED
#
_ligand.id               RED
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DIHYDROLIPOICACID"
#
data_REO
#
_ligand.id               REO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PERRHENATE"
#
data_REP
#
_ligand.id               REP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1,10PHENANTHROLINE)-(T.."
#
data_REQ
#
_ligand.id               REQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4,7-DIMETHYL-1,10-PHEN.."
#
data_RES
#
_ligand.id               RES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-PHOSPHO-D-ERYTHRONOHY.."
#
data_RET
#
_ligand.id               RET
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Retinal"
#
data_RFL
#
_ligand.id               RFL
_ligand.analogue_id      FAD
_ligand.priority         y
_ligand.description      'FAD-class' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CM1 .
2  CM2 .
3  N8M C8M
4  C8F C8
5  C7F C7
6  C6F C6
7  C5A C5X
8  C9F C9
9  C4A C4X
10 C4F C4
11 O4F O4
12 N3F N3
13 C2F C2
14 O2F O2
15 N1F N1
#
data_RFP
#
_ligand.id               RFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RIFAMPICIN"
#
data_RFT
#
_ligand.id               RFT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RIFAMPICIN"
#
data_RGE
#
_ligand.id               RGE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GSH analogue"
#
data_RH3
#
_ligand.id               RH3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RHODIUM(III)ION"
#
data_RHD
#
_ligand.id               RHD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RHODIUMHEXAMINEION"
#
data_RHE
#
_ligand.id               RHE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RHODIUMHEXAMINEION"
#
data_RHQ
#
_ligand.id               RHQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RHODAMINE6G"
#
data_RIM
#
_ligand.id               RIM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RIMANTADINE"
#
data_RIO
#
_ligand.id               RIO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RIBOSTAMYCIN"
#
data_RIS
#
_ligand.id               RIS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-HYDROXY-2-(3-PYRIDINY.."
#
data_RJP
#
_ligand.id               RJP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,5R)-1,5-dihydroxy-4.."
#
data_RKL
#
_ligand.id               RKL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,5R)-1,5-dihydroxy-4.."
#
data_RLZ
#
_ligand.id               RLZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R,5R)-1,5-dihydroxy-4.."
#
data_RMN
#
_ligand.id               RMN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(R)-MANDELICACID"
#
data_ROL
#
_ligand.id               ROL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ROLIPRAM"
#
data_ROP
#
_ligand.id               ROP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROPIONAMIDE"
#
data_RP4
#
_ligand.id               RP4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,4S,5S)-1,4,5-TRIHYD.."
#
data_RRX
#
_ligand.id               RRX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-beta,beta-caroten-.."
#
data_RSA
#
_ligand.id               RSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-PROPARGYL-1(S)-AMINOI.."
#
data_RSF
#
_ligand.id               RSF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,3aS,6aR)-hexahydrof.."
#
data_RSG
#
_ligand.id               RSG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,3aR,6aS)-hexahydrof.."
#
data_RTL
#
_ligand.id               RTL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RETINOL"
#
data_RTZ
#
_ligand.id               RTZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "10-{2-[(2R)-1-methylpip.."
#
data_RU7
#
_ligand.id               RU7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PARA-CYMENERUTHENIUMCHL.."
#
data_RW1
#
_ligand.id               RW1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-phenylpyrimidine"
#
data_RW2
#
_ligand.id               RW2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S)-4-[({3-hydroxy-2-m.."
#
data_RWZ
#
_ligand.id               RWZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(2Z)-3,7-dimethyloct.."
#
data_RX8
#
_ligand.id               RX8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-[4-amino-2-(ethoxymet.."
#
data_RXT
#
_ligand.id               RXT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-cyclopentyl-3-[4.."
#
data_RXY
#
_ligand.id               RXY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R)-3-cyclopentyl-3-[4.."
#
data_S0H
#
_ligand.id               S0H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-2-HYDROXYPROPYLPHOS.."
#
data_S0N
#
_ligand.id               S0N
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C22 C6A
2  N23 N6A
3  N24 N1A
4  C25 C2A
5  N26 N3A
6  C27 C4A
7  C21 C5A
8  N18 N9A
9  C19 C8A
10 N20 N7A 
11 C17 C1B
12 C28 C2B
13 O29 O2B
14 C30 C3B
15 O31 O3B
16 P32 P3B
17 O34 O9A
18 O35 O7A
19 O33 O8A
20 C15 C4B
21 O16 O4B
22 C14 C5B
23 O13 O5B
24 P10 P1A
25 O12 O1A
26 O11 O2A
27 O09 O3A
28 P06 P2A
29 O07 O4A
30 O08 O5A
31 O05 O6A
32 C04 CCP
33 C02 CBP
34 C01 CDP
35 C03 CEP
36 C36 CAP
37 O37 OAP
38 C38 C9P
39 O39 O9P
40 N40 N8P
41 C41 C7P
42 C42 C6P
43 C43 C5P
44 O44 O5P
45 N45 N4P
46 C46 C3P
47 C47 C2P
48 N48 S1P
49 C49 .
50 O50 .
51 C51 .
52 C52 .
53 C53 .
54 O54 .
55 C55 .
56 C56 .
57 C57 .
58 C58 .
59 C59 .
60 C60 .
61 C61 .
62 O62 .
63 O63 .
#
data_S1N
#
_ligand.id               S1N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "o-succinylbenzoyl-N-coe.."
#
data_S1P
#
_ligand.id               S1P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4E)-2-amino-3-hy.."
#
data_S1S
#
_ligand.id               S1S
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(4-((9S,10S,14S,Z)-18.."
#
data_S1T
#
_ligand.id               S1T
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_S3H
#
_ligand.id               S3H
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "trisulfane"
#
data_S3P
#
_ligand.id               S3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SHIKIMATE-3-PHOSPHATE"
#
data_S4M
#
_ligand.id               S4M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-[(S)-(3-AMINOPROPYL).."
#
data_S4P
#
_ligand.id               S4P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Dihydrogentetrasulfide"
#
data_S9L
#
_ligand.id               S9L
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[2-(2-HYDROXYETHOXY)E.."
#
data_SA1
#
_ligand.id               SA1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3AR,6R,6AS)-6-((S)-((S.."
#
data_SA6
#
_ligand.id               SA6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S,4R)-2-[(S)-(1S)-.."
#
data_SA8
#
_ligand.id               SA8
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 ND     SD   
#
data_SAD
#
_ligand.id               SAD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_SAE
#
_ligand.id               SAE
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_SAH
#
_ligand.id               SAH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'SAM_class'
#
data_SAL
#
_ligand.id               SAL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXYBENZOICACID"
#
data_SAM
#
_ligand.id               SAM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_S-Adenosylmethionine'
_ligand.name             "S-Adenosyl methionine"
#
data_SAS
#
_ligand.id               SAS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-HYDROXY-(5-([4-(2-PYR.."
#
data_SB2
#
_ligand.id               SB2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-[5-(4-FLUORO-PHENYL)-.."
#
data_SB4
#
_ligand.id               SB4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(4-FLUOROPHENYL)-1-(4.."
#
data_SBT
#
_ligand.id               SBT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-BUTANOL"
#
data_SBY
#
_ligand.id               SBY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[DODECYL(DIMETHYL)AMM.."
#
data_SCA
#
_ligand.id               SCA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CS1 .
50 OS1 .
51 CS2 .
52 CS3 .
53 CS4 .
54 OS4 .
55 OS5 .
#
data_SCD
#
_ligand.id               SCD
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CPB CCP
33 CPA CBP
34 CP9 CDP
35 CP8 CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 CPS S1P
49 CS1 .
50 OS1 .
51 CS2 .
52 CS3 .
53 CS4 .
54 OS4 .
55 OS5 .
#
data_SCM
#
_ligand.id               SCM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPECTINOMYCIN"
#
data_SCO
#
_ligand.id               SCO
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 O2 O2B
14 "C3'" C3B
15 O3 O3B
16 P3  P3B
17 O9  O9A
18 O7  O7A
19 O8  O8A
20 "C4'" C4B
21 O4 O4B
22 "C5'" C5B
23 O5 O5B
24 P1  P1A
25 "O2'" O2A
26 "O1'" O1A
27 "O3'" O3A
28 P2  P2A
29 "O5'" O4A
30 "O4'" O5A
31 "O6'" O6A
32 C11 CCP
33 C12 CBP
34 C13 CDP
35 C14 CEP
36 C15 CAP
37 O10 OAP
38 C9  C9P
39 O11 O9P
40 N8  N8P
41 C27 C7P
42 C26 C6P
43 C25 C5P
44 O12 O5P
45 N34 N4P
46 C33 C3P
47 C32 C2P
48 N31 S1P
49 C41 .
50 O41 .
51 C42 .
52 C43 .
53 C44 .
54 O44 .
55 O45 .
#
data_SDS
#
_ligand.id               SDS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DODECYLSULFATE"
#
data_SDX
#
_ligand.id               SDX
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CA6  C6A
2  NA6  N6A
3  NA1  N1A
4  CA2  C2A
5  NA3  N3A
6  CA4  C4A
7  CA5  C5A
8  NA9  N9A
9  CA8  C8A
10 NA7  N7A 
11 CB1 C1B
12 CB2 C2B
13 OB2 O2B
14 CB3 C3B
15 OB3 O3B
16 PB3 P3B
17 OA9 O9A
18 OA7 O7A
19 OA8 O8A
20 CB4 C4B
21 OB4 O4B
22 CB5 C5B
23 OB5 O5B
24 PA1 P1A
25 OA2 O2A
26 OA1 O1A
27 OA3 O3A
28 PA2 P2A
29 OA4 O4A
30 OA5 O5A
31 OA6 O6A
32 CQ2 CCP
33 CQ1 CBP
34 CQ4 CDP
35 CQ3 CEP
36 CQ0 CAP
37 OQ0 OAP
38 CP9 C9P
39 OP9 O9P
40 NP8 N8P
41 CP7 C7P
42 CP6 C6P
43 CP5 C5P
44 OP5 O5P
45 NP4 N4P
46 CP3 C3P
47 CP2 C2P
48 C1  S1P
49 C2  .
50 O2 .
51 C2 .
52 C3 .
53 C20 .
54 O20 .
55 C30 .
56 O31 .
57 O32 .
58 C40 .
59 C50 .
60 O51 .
61 O52 .
#
data_SE4
#
_ligand.id               SE4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SELENATEION"
#
data_SEK
#
_ligand.id               SEK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SELENOCYANATEION"
#
data_SEY
#
_ligand.id               SEY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "selenourea"
#
data_SF3
#
_ligand.id               SF3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE4-S3CLUSTER"
#
data_SF4
#
_ligand.id               SF4
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Iron/Sulfur cluster"
#
data_SFD
#
_ligand.id               SFD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'N5 SULFONO FAD, FAD-class' 
_ligand.name             "Sulfono FAD"
#
data_SFG
#
_ligand.id               SFG
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_SFP
#
_ligand.id               SFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5,10,15,20-TETRAKIS(4-S.."
#
data_SFY
#
_ligand.id               SFY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-amino-N-(pyridin-2-yl.."
#
data_SGM
#
_ligand.id               SGM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MONOTHIOGLYCEROL"
#
data_SGP
#
_ligand.id               SGP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "GUANOSINE-2',3'-CYCLOPH.."
#
data_SGV
#
_ligand.id               SGV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SANGIVAMYCIN"
#
data_SH0
#
_ligand.id               SH0
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
#
data_SHF
#
_ligand.id               SHF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "LAEVULINICACID"
#
data_SHH
#
_ligand.id               SHH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OCTANEDIOICACIDHYDROXYA.."
#
data_SHT
#
_ligand.id               SHT
_ligand.analogue_id      TP7
_ligand.priority         y
_ligand.description      "TP7_class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CK  C1
2  OK  O1
3  CK1 C2
4  CK2 C3
5  CK3 C4
6  CK4 C5
7  CK5 C6
8  CK6 C7
9  SK  S7
10 S1  .
11 CC  .
12 CD  .
13 SG2 .
14 OS1 .
15 OS2 .
16 OS3 . 
# 
data_SHV
#
_ligand.id               SHV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEPTANOICACID"
#
data_SIN
#
_ligand.id               SIN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SUCCINICACID"
#
data_SIS
#
_ligand.id               SIS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3R,4S,6R)-4,6-di.."
#
data_SIW
#
_ligand.id               SIW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3R,4S,6R)-4,6-di.."
#
data_SJ5
#
_ligand.id               SJ5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,4R,5R)-4,5-dihydrox.."
#
data_SKE
#
_ligand.id               SKE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-({5-amino-1-[(2,6-dif.."
#
data_SKM
#
_ligand.id               SKM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4S,5R)-3,4,5-TRIHYD.."
#
data_SLA
#
_ligand.id               SLA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Omuralide,openform"
#
data_SLU
#
_ligand.id               SLU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_SLX
#
_ligand.id               SLX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(13aS)-3,10-dimethoxy-5.."
#
data_SM2
#
_ligand.id               SM2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-(2-THIENYLACETYL.."
#
data_SMA
#
_ligand.id               SMA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STIGMATELLINA"
#
data_SMM
#
_ligand.id               SMM
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 CXT .
#
data_SN0
#
_ligand.id               SN0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(3-CARBOXYPROPANOYL)-.."
#
data_SND
#
_ligand.id               SND
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD-class" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 S7N O7N
#
data_SNE
#
_ligand.id               SNE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Sabinene"
#
data_SNL
#
_ligand.id               SNL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPIRONOLACTONE"
#
data_SNO
#
_ligand.id               SNO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(S)-PARA-NITROSTYRENEOX.."
#
data_SO1
#
_ligand.id               SO1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_SO2
#
_ligand.id               SO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SULFURDIOXIDE"
#
data_SO3
#
_ligand.id               SO3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SULFITEION"
#
data_SOA
#
_ligand.id               SOA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ISATOICANHYDRIDE"
#
data_SOP
#
_ligand.id               SOP
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 P3  P3B
17 O31 O9A
18 O32 O7A
19 O33 O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 P1  P1A
25 O12 O2A
26 O11 O1A
27 O6  O3A
28 P2  P2A
29 O22 O4A
30 O21 O5A
31 O7  O6A
32 CP9 CCP
33 CP8 CBP
34 CPB CDP
35 CPA CEP
36 CP7 CAP
37 OP3 OAP
38 CP6 C9P
39 OP2 O9P
40 NP2 N8P
41 CP5 C7P
42 CP4 C6P
43 CP3 C5P
44 OP1 O5P
45 NP1 N4P
46 CP2 C3P
47 CP1 C2P
48 S   S1P
49 CA1 .
50 OA1 .
51 CA2 .
52 CA3 .
#
data_SP2
#
_ligand.id               SP2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,4-DIHYDROSPHEROIDENE"
#
data_SP5
#
_ligand.id               SP5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[3-({4-[(3-aminopropy.."
#
data_SPD
#
_ligand.id               SPD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPERMIDINE"
#
data_SPE
#
_ligand.id               SPE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THERMINE"
#
data_SPH
#
_ligand.id               SPH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPHINGOSINE"
#
data_SPK
#
_ligand.id               SPK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPERMINE(FULLYPROTONATE.."
#
data_SPM
#
_ligand.id               SPM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPERMINE"
#
data_SPN
#
_ligand.id               SPN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPEROIDENONE"
#
data_SPO
#
_ligand.id               SPO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPHEROIDENE"
#
data_SPS
#
_ligand.id               SPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SPARSOMYCIN"
#
data_SPV
#
_ligand.id               SPV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SULFOPYRUVATE"
#
data_SQ0
#
_ligand.id               SQ0
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SULFOPYRUVATE"
#
data_SQU
#
_ligand.id               SQU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,10,23-TRIMETHYL-TETRA.."
#
data_SQX
#
_ligand.id               SQX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "13-DESMETHYLSPIROLIDEC"
#
data_SR7
#
_ligand.id               SR7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{2-[3-(piperazin-1-yl.."
#
data_SRM
#
_ligand.id               SRM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
_ligand.name             "Siroheme"
#
data_SRT
#
_ligand.id               SRT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S,RMESO-TARTARICACID"
#
data_SRY
#
_ligand.id               SRY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STREPTOMYCIN"
#
data_SSA
#
_ligand.id               SSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(N-(L-SERYL)-SULFA.."
#
data_SSN
#
_ligand.id               SSN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-oxobutanoicacid"
#
data_ST9
#
_ligand.id               ST9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STEAROYL-COENZYMEA"
#
data_STE
#
_ligand.id               STE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STEARICACID"
#
data_STI
#
_ligand.id               STI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-(4-METHYL-PIPERAZIN-1.."
#
data_STL
#
_ligand.id               STL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "RESVERATROL"
#
data_STR
#
_ligand.id               STR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROGESTERONE"
#
data_STU
#
_ligand.id               STU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STAUROSPORINE"
#
data_SUE
#
_ligand.id               SUE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_SUZ
#
_ligand.id               SUZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(1Z)-5-fluoro-2-methyl.."
#
data_SV7
#
_ligand.id               SV7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "phenylphosphonicacid"
#
data_SVR
#
_ligand.id               SVR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_SVS
#
_ligand.id               SVS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-deoxy-5'-({[2-(2-hyd.."
#
data_SWA
#
_ligand.id               SWA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1S-8AB-OCTAHYDRO-INDOLI.."
#
data_SX
#
_ligand.id               SX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "SULFUROXIDE"
#
data_SX0
#
_ligand.id               SX0
_ligand.analogue_id      SAM
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_SXA
#
_ligand.id               SXA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIOACETICACIDS-{2-[3-(.."
#
data_SY9
#
_ligand.id               SY9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "STRYCHNINE"
#
data_SYM
#
_ligand.id               SYM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2S,4R-4-METHYLGLUTAMATE"
#
data_SYN
#
_ligand.id               SYN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ethenylbenzene"
#
data_SYW
#
_ligand.id               SYW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ethenylbenzene"
#
data_T1C
#
_ligand.id               T1C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TIGECYCLINE"
#
data_T1G
#
_ligand.id               T1G
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PCA  P3B
17 OAI O9A
18 OAO O7A
19 OAP O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PCB P1A
25 OAJ O2A
26 OAQ O1A
27 OBJ O3A
28 PCC P2A
29 OAP O4A
30 OAK O5A
31 OBG O6A
32 CAZ CCP
33 CBZ CBP
34 CAC CDP
35 CAD CEP
36 CBT CAP
37 OAM OAP
38 CBM C9P
39 OAG O9P
40 NBE N8P
41 CAV C7P
42 CAX C6P
43 CBL C5P
44 OAF O5P
45 NBD N4P
46 CAU C3P
47 CAW C2P
48 SBK S1P
49 CBN .
50 OAH .
51 CBS .
52 CAB .
53 CBR .
54 CAA .
55 OAL .
#
data_T27
#
_ligand.id               T27
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[4-({4-[(E)-2-cyanoe.."
#
data_T3
#
_ligand.id               T3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5,3'TRIIODOTHYRONINE"
#
data_T3F
#
_ligand.id               T3F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4S,5R,6R)-4-amino-3.."
#
data_T3Q
#
_ligand.id               T3Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(3R,4S,5S,6R)-4-amino-.."
#
data_T3Y
#
_ligand.id               T3Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "25,26,27,28-tetrahydrox.."
#
data_T44
#
_ligand.id               T44
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,5,3',5'-TETRAIODO-L-T.."
#
data_T55
#
_ligand.id               T55
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-METHYLNONANOICACID"
#
data_T5A
#
_ligand.id               T5A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "P1-(5'-ADENOSYL)P5-(5'-.."
#
data_T5X
#
_ligand.id               T5X
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_T6C
#
_ligand.id               T6C
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4,6-trichlorophenol"
#
data_T6F
#
_ligand.id               T6F
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_T6J
#
_ligand.id               T6J
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[(methylsulfonyl)meth.."
#
data_T7X
#
_ligand.id               T7X
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Phosphatidylinositol"
#
data_T8T
#
_ligand.id               T8T
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxyguanosine-5'-O-.."
#
data_T99
#
_ligand.id               T99
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-5'-SP-ALPHA-T.."
#
data_TA1
#
_ligand.id               TA1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TAXOL"
#
data_TAC
#
_ligand.id               TAC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRACYCLINE"
#
data_TAD
#
_ligand.id               TAD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "NAD-class" 
#
data_TAK
#
_ligand.id               TAK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-[4-(2-piperidin-1-yle.."
#
data_TAM
#
_ligand.id               TAM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIS(HYDROXYETHYL)AMINO.."
#
data_TAP
#
_ligand.id               TAP
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      "NAD_class"
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 P2B .
2 O1X .
3 O2X .
4 O3X .
5 S7N O7N
#
data_TAQ
#
_ligand.id               TAQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,4,6-TRIAMINOQUINAZOLINE"
#
data_TAR
#
_ligand.id               TAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "D(-)-TARTARICACID"
#
data_TAS
#
_ligand.id               TAS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIHYDROXYARSENITE(III)"
#
data_TAT
#
_ligand.id               TAT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ADENOSINE-5'-RP-ALPHA-T.."
#
data_TAU
#
_ligand.id               TAU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINOETHANESULFONICACID"
#
data_TB2
#
_ligand.id               TB2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(4-tert-butylphenyl)ace.."
#
data_TB6
#
_ligand.id               TB6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2R)-2-hydroxypropyl]p.."
#
data_TBA
#
_ligand.id               TBA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRABUTYLAMMONIUMION"
#
data_TBE
#
_ligand.id               TBE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TAZOBACTAMINTERMEDIATE"
#
data_TBN
#
_ligand.id               TBN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "'2-(4-AMINO-PYRROLO[2,3.."
#
data_TBR
#
_ligand.id               TBR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "HEXATANTALUMDODECABROMIDE"
#
data_TBU
#
_ligand.id               TBU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TERTIARY-BUTYLALCOHOL"
#
data_TC6
#
_ligand.id               TC6
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  CEP CDP
2  CDP CEP
3  C1  .
4  C2  .
5  C3  .
6  C4  .
7  C5  .
8  C6  .
9  O1  .
#
data_TCA
#
_ligand.id               TCA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PHENYLETHYLENECARBOXYLI.."
#
data_TCE
#
_ligand.id               TCE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_TCH
#
_ligand.id               TCH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TAUROCHOLICACID"
#
data_TCL
#
_ligand.id               TCL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRICLOSAN"
#
data_TCU
#
_ligand.id               TCU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-HEXYL-2-(2-METHYLPHEN.."
#
data_TCW
#
_ligand.id               TCW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Tolcapone"
#
data_TD2
#
_ligand.id               TD2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-deoxy-3-[4-(3-fluorop.."
#
data_TD6
#
_ligand.id               TD6
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TD7
#
_ligand.id               TD7
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TD8
#
_ligand.id               TD8
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TD9
#
_ligand.id               TD9
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TDA
#
_ligand.id               TDA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-TRIDECANOICACID"
#
data_TDB
#
_ligand.id               TDB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-METHYL-2(PROPANE-1-SU.."
#
data_TDC
#
_ligand.id               TDC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5A,6-ANHYDROTETRACYCLINE"
#
data_TDI
#
_ligand.id               TDI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3R,4S)-1-[(4-AMINO-5H-.."
#
data_TDK
#
_ligand.id               TDK
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TDL
#
_ligand.id               TDL
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TDM
#
_ligand.id               TDM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TDR
#
_ligand.id               TDR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THYMINE"
#
data_TDT
#
_ligand.id               TDT
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      'NAD_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O3P O3
2  O5M O5D
3  C5M C5D
4  C4M C4D
5  O4M O4D
6  C3M C3D
7  O3M O3D
8  O2M O2D
9  C2M C2D 
10 C1M C1D
11 N3  .
12 N4  .
13 C16 .
14 C17 .
15 C19 .
16 N1  .
17 C15 .
18 C18 .
19 S   .
20 N2  .
21 C   .
22 C1  .
23 O   .
24 N   .
25 C2  .
26 C3  .
27 C4  .
28 C5  .
29 C6  .
30 C7  .
31 C8  .
32 C9  .
33 C10 .
34 C11 .
35 C12 .
36 C13 .
#
data_TDW
#
_ligand.id               TDW
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TE
#
_ligand.id               TE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TELLURIUM"
#
data_TEE
#
_ligand.id               TEE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-AMINO-ETHENETHIOL"
#
data_TEL
#
_ligand.id               TEL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TELITHROMYCIN"
#
data_TEO
#
_ligand.id               TEO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MALATELIKEINTERMEDIATE"
#
data_TEP
#
_ligand.id               TEP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THEOPHYLLINE"
#
data_TES
#
_ligand.id               TES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TESTOSTERONE"
#
data_TEW
#
_ligand.id               TEW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TESTOSTERONE"
#
data_TEX
#
_ligand.id               TEX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,5S)-9-[(3R)-3,7-dim.."
#
data_TF3
#
_ligand.id               TF3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(2-AMINOETHYL)-2-{3-C.."
#
data_TFA
#
_ligand.id               TFA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "trifluoroaceticacid"
#
data_TFB
#
_ligand.id               TFB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAHYDROFURAN-2-CARBO.."
#
data_TFP
#
_ligand.id               TFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "10-[3-(4-METHYL-PIPERAZ.."
#
data_TFX
#
_ligand.id               TFX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[4-(dimethylamino)phe.."
#
data_TG1
#
_ligand.id               TG1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_TGG
#
_ligand.id               TGG
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OT1 O12
2  CO1 C1
3  OC1 O11
4  NN2 N2
5  NN1 N1
6  CO2 C2 
7  OC2 O2
8  NN3 N3
9  CO3 C3
10 OC3 O31
11 OT3 O32
12 CD2 .
13 CE2 .
14 OF2 .
15 OE2 .
16 CF2 .
17 CH2 .
18 OI2 .
19 OJ2 .
#
data_TGS
#
_ligand.id               TGS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-D-xylo-hex-3-ul.."
#
data_TH2
#
_ligand.id               TH2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TESTOSTERONEHEMISUCCINATE"
#
data_TH4
#
_ligand.id               TH4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{(2Z)-3-[(6-chloropyrid.."
#
data_THA
#
_ligand.id               THA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TACRINE"
#
data_THD
#
_ligand.id               THD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_THF
#
_ligand.id               THF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FFO-class, active form Vit.B9"
#
data_THG
#
_ligand.id               THG
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FFO-class"
#
data_THH
#
_ligand.id               THH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "FFO-class"
#
data_THJ
#
_ligand.id               THJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIOSULFATE"
#
data_THU
#
_ligand.id               THU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAHYDRODEOXYURIDINE"
#
data_THV
#
_ligand.id               THV
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_THW
#
_ligand.id               THW
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_THY
#
_ligand.id               THY
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TI9
#
_ligand.id               TI9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(2S)-pyrrolidin-2-yl.."
#
data_TIZ
#
_ligand.id               TIZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1R)-1-[4-(AMINOCARBONY.."
#
data_TKT
#
_ligand.id               TKT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3-ENDO)-8-METHYL-8-AZA.."
#
data_TLA
#
_ligand.id               TLA
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      .
_ligand.name             "Tartaric acid"
#
data_TLM
#
_ligand.id               TLM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIOLACTOMYCIN"
#
data_TLO
#
_ligand.id               TLO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[(S)-hydroxy{[(S)-.."
#
data_TMA
#
_ligand.id               TMA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRAMETHYLAMMONIUMION"
#
data_TME
#
_ligand.id               TME
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PROPANE"
#
data_TMO
#
_ligand.id               TMO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "trimethylamineoxide"
#
data_TMP
#
_ligand.id               TMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THYMIDINE-5'-PHOSPHATE"
#
data_TMQ
#
_ligand.id               TMQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIMETREXATE"
#
data_TNF
#
_ligand.id               TNF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PICRICACID"
#
data_TOD
#
_ligand.id               TOD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-({(2R)-2-[(1S)-1-h.."
#
data_TOE
#
_ligand.id               TOE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[2-(2-METHOXY-ETHOXY).."
#
data_TOL
#
_ligand.id               TOL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TOLRESTAT"
#
data_TON
#
_ligand.id               TON
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{2-[4-(1,1,3,3-TETRAM.."
#
data_TOP
#
_ligand.id               TOP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIMETHOPRIM"
#
data_TOY
#
_ligand.id               TOY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TOBRAMYCIN"
#
data_TP7
#
_ligand.id               TP7
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_CoB'
_ligand.name             "Coenzyme B"
#
data_TP8
#
_ligand.id               TP8
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TP9
#
_ligand.id               TP9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3Z)-4-{[(4-AMINO-2-MET.."
#
data_TPF
#
_ligand.id               TPF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2,4-DIFLUOROPHENYL)-.."
#
data_TPP
#
_ligand.id               TPP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_ThiamineDiphosphate(representative TDPclass)'
_ligand.name             "Thiamine Diphosphate cofactor"
#
data_TPS
#
_ligand.id               TPS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THIAMINPHOSPHATE"
#
data_TPT
#
_ligand.id               TPT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_TPU
#
_ligand.id               TPU
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TPV
#
_ligand.id               TPV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(3-{(1R)-1-[(6R)-4-HY.."
#
data_TPW
#
_ligand.id               TPW
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TPZ
#
_ligand.id               TPZ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TP7_class'
#
data_TQP
#
_ligand.id               TQP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_TRD
#
_ligand.id               TRD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRIDECANE"
#
data_TRH
#
_ligand.id               TRH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-DEOXY-THYMIDINE-BETA.."
#
data_TRT
#
_ligand.id               TRT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FRAGMENTOFTRITONX-100"
#
data_TS5
#
_ligand.id               TS5
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Glutathionylspermidine'
_ligand.name             'Glutathionylspermidine' 
#
data_TS6
#
_ligand.id               TS6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Monothiophosphate"
#
data_TSA
#
_ligand.id               TSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "8-HYDROXY-2-OXA-BICYCLO.."
#
data_TSB
#
_ligand.id               TSB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-(N-(L-THREONYL)-SU.."
#
data_TSL
#
_ligand.id               TSL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRANS-ENAMINEINTERMEDIA.."
#
data_TSN
#
_ligand.id               TSN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRICHOSTATINA"
#
data_TSS
#
_ligand.id               TSS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(1H-INDOL-3-YL)ETHANA.."
#
data_TSU
#
_ligand.id               TSU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PARA-TOLUENESULFONATE"
#
data_TSV
#
_ligand.id               TSV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_TT8
#
_ligand.id               TT8
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "SAM-class" 
#
data_TTN
#
_ligand.id               TTN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TARTRONATE"
#
data_TTP
#
_ligand.id               TTP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THYMIDINE-5'-TRIPHOSPHATE"
#
data_TTT
#
_ligand.id               TTT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-amino-2-methyl-N-[(1R.."
#
data_TUD
#
_ligand.id               TUD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TAUROCHENODEOXYCHOLICACID"
#
data_TUM
#
_ligand.id               TUM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Tunicamycin"
#
data_TX4
#
_ligand.id               TX4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-THREONOHYDROXAMATE4-P.."
#
data_TXD
#
_ligand.id               TXD
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      'NAD_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  O2P O2A
10 O1P O1A
11 "O5'A" O5D
12 "C5'A" C5D
13 "O4'A" O4D
14 "C3'A" C3D
15 "O3'A" O3D
16 "C2'A" C2D
17 "O2'A" O2D
18 "C4'A" C4D
19 "C1'A" C1D
#
data_TXE
#
_ligand.id               TXE
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      'NAD_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  O2P O2A
10 O1P O1A
11 O5B O5D
12 C5B C5D
13 C4B C4D
14 O4B O4D
15 C3B C3D
16 O3B O3D
17 C2B C2D
18 O2B O2D
19 C1B C1D
#
data_TXP
#
_ligand.id               TXP
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description     'NAD_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  "C1'" C1B
2  "C2'" C2B
3  "O2'" O2B
4  "C3'" C3B
5  "O3'" O3B
6  "O4'" O4B
7  "C4'" C4B
8  "O5'" O5B
9  P2  .
10 OP1 .
11 OP2 .
12 OP3 .
13 "O5'A" O5D
14 "C5'A" C5D
15 "O4'A" O4D
16 "C3'A" C3D
17 "O3'A" O3D
18 "C2'A" C2D
19 "O2'A" O2D
20 "C4'A" C4D
21 "C1'A" C1D
#
data_TXZ
#
_ligand.id               TXZ
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TP7_class'
#
data_TYD
#
_ligand.id               TYD
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "THYMIDINE-5'-DIPHOSPHATE"
#
data_TYL
#
_ligand.id               TYL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(4-HYDROXYPHENYL)ACET.."
#
data_TYM
#
_ligand.id               TYM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TRYPTOPHANYL-5'AMP"
#
data_TYZ
#
_ligand.id               TYZ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PARAACETAMIDOBENZOICACID"
#
data_TZ4
#
_ligand.id               TZ4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,8-DIAMINO-6-PHENYL-5-.."
#
data_TZ5
#
_ligand.id               TZ5
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,8-DIAMINO-6-PHENYL-5-.."
#
data_TZD
#
_ligand.id               TZD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_TZE
#
_ligand.id               TZE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(4-METHYL-THIAZOL-5-Y.."
#
data_TZP
#
_ligand.id               TZP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-METHYL-5-HYDROXYETHYL.."
#
data_U0E
#
_ligand.id               U0E
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[[1-[N-ACETAMIDYL]-[1.."
#
data_U10
#
_ligand.id               U10
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UBIQUINONE-10"
#
data_U2F
#
_ligand.id               U2F
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-DIPHOSPHATE-.."
#
data_U3P
#
_ligand.id               U3P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-URIDINEMONOPHOSPHATE"
#
data_U4G
#
_ligand.id               U4G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-URIDINEMONOPHOSPHATE"
#
data_U52
#
_ligand.id               U52
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[6-[[5-chloranyl-2-[(.."
#
data_U5G
#
_ligand.id               U5G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "boceprevir(boundform)"
#
data_U5P
#
_ligand.id               U5P
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-MONOPHOSPHATE"
#
data_U5Y
#
_ligand.id               U5Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-MONOPHOSPHATE"
#
data_U8Q
#
_ligand.id               U8Q
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-MONOPHOSPHATE"
#
data_U94
#
_ligand.id               U94
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UAG
#
_ligand.id               UAG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-DIPHOSPHATE-.."
#
data_UAH
#
_ligand.id               UAH
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'PLP-class'
#
data_UAM
#
_ligand.id               UAM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AmicoumacinA"
#
data_UD1
#
_ligand.id               UD1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-DIPHOSPHATE-N-A.."
#
data_UD2
#
_ligand.id               UD2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-DIPHOSPHATE-N-A.."
#
data_UDA
#
_ligand.id               UDA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3'-1-CARBOXY-1-PHOSPHON.."
#
data_UDH
#
_ligand.id               UDH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-AMINOHEXYL-URIDINE-C1.."
#
data_UDP
#
_ligand.id               UDP
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   "Uridine-5'-diphosphate"
#
data_UDX
#
_ligand.id               UDX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-DIPHOSPHATE-.."
#
data_UGA
#
_ligand.id               UGA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UGB
#
_ligand.id               UGB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S,3R,4S,5R,6R)-6-[[[(.."
#
data_UHB
#
_ligand.id               UHB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-[4-[(2S,3S,4R,5R)-5-(.."
#
data_UMC
#
_ligand.id               UMC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UMP
#
_ligand.id               UMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UMQ
#
_ligand.id               UMQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UNDECYL-MALTOSIDE"
#
data_UN9
#
_ligand.id               UN9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1-CHLORO-4-HYDROXYI.."
#
data_UND
#
_ligand.id               UND
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UNDECANE"
#
data_UNL
#
_ligand.id               UNL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UNDECANE"
#
data_UNU
#
_ligand.id               UNU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BENZAMIDE"
#
data_UOQ
#
_ligand.id               UOQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "undeca-2-onecoenzymeA"
#
data_UP6
#
_ligand.id               UP6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UPG
#
_ligand.id               UPG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE-5'-DIPHOSPHATE-.."
#
data_UPL
#
_ligand.id               UPL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UNKNOWNBRANCHEDFRAGMENT.."
#
data_UQ
#
_ligand.id               UQ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CoenzymeQ10,(2Z,6E,10Z,.."
#
data_UQ1
#
_ligand.id               UQ1
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'Cofactor_Ubiquinone'
_ligand.name             "Ubiquinone 1"
#
data_UQ2
#
_ligand.id               UQ2
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'UQ1-class'
_ligand.name             "Ubiquinone 2"
#
data_UQ5
#
_ligand.id               UQ5
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'UQ1-class'
#
data_UQ6
#
_ligand.id               UQ6
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'UQ1-class'
#
data_UQ8
#
_ligand.id               UQ8
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Ubiquinone-8"
#
data_UQ9
#
_ligand.id               UQ9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Ubiquinone-9"
#
data_URA
#
_ligand.id               URA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URACIL"
#
data_URC
#
_ligand.id               URC
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "Uric acid" 
#
data_URE
#
_ligand.id               URE
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "UREA"
#
data_URF
#
_ligand.id               URF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-FLUOROURACIL"
#
data_URI
#
_ligand.id               URI
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "URIDINE"
#
data_URP
#
_ligand.id               URP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(AMINOCARBONYL)-BETA-.."
#
data_URS
#
_ligand.id               URS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-PHENYLTHIOUREA"
#
data_UTP
#
_ligand.id               UTP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_UUL
#
_ligand.id               UUL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{[4-(4-chlorophenyl)-.."
#
data_UUU
#
_ligand.id               UUU
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3S,4S,5R,6R)-5-a.."
#
data_UVW
#
_ligand.id               UVW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ACETYLPHOSPHATE"
#
data_V14
#
_ligand.id               V14
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(cyclooctylamino)-2,5.."
#
data_V1A
#
_ligand.id               V1A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-(1-oxyl-2,2,5,5-tetra.."
#
data_V55
#
_ligand.id               V55
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-hydroxy-3-methoxybenz.."
#
data_V5Z
#
_ligand.id               V5Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-hydroxy-3-methoxybenz.."
#
data_V7O
#
_ligand.id               V7O
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "METAVANADATE"
#
data_V90
#
_ligand.id               V90
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(cyclooctylamino)-3,5.."
#
data_V9Y
#
_ligand.id               V9Y
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(cyclooctylamino)-3,5.."
#
data_VCA
#
_ligand.id               VCA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "VACCENICACID"
#
data_VD3
#
_ligand.id               VD3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,3Z)-3-[(2E)-2-[(1R,.."
#
data_VDM
#
_ligand.id               VDM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(1S,2S,3R,6S)-4-(HYDROX.."
#
data_VDX
#
_ligand.id               VDX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-{2-[1-(5-HYDROXY-1,5-.."
#
data_VDY
#
_ligand.id               VDY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-{2-[1-(5-HYDROXY-1,5-.."
#
data_VES
#
_ligand.id               VES
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Pyrrolidine"
#
data_VFS
#
_ligand.id               VFS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Pyrrolidine"
#
data_VFV
#
_ligand.id               VFV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(1R)-1-(3,4'-difluor.."
#
data_VGH
#
_ligand.id               VGH
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-[(1R)-1-(2,6-dichloro.."
#
data_VGL
#
_ligand.id               VGL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "PYRAZINE-2-CARBOXYLICACID"
#
data_VIA
#
_ligand.id               VIA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5-{2-ETHOXY-5-[(4-METHY.."
#
data_VIB
#
_ligand.id               VIB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(4-AMINO-2-METHYL-PYR.."
#
data_VIV
#
_ligand.id               VIV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-2,5,7,8-TETRAMETHY.."
#
data_VK3
#
_ligand.id               VK3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "MENADIONE"
#
data_VN4
#
_ligand.id               VN4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "oxido(dioxo)vanadium"
#
data_VNL
#
_ligand.id               VNL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXY-3-METHOXYBENZ.."
#
data_VNS
#
_ligand.id               VNS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-HYDROXY-3-METHOXYBENZ.."
#
data_VO4
#
_ligand.id               VO4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "VANADATEION"
#
data_VOR
#
_ligand.id               VOR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Voriconazole"
#
data_VOV
#
_ligand.id               VOV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Voriconazole"
#
data_VRB
#
_ligand.id               VRB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Phycoviolobilin,bluelig.."
#
data_VRT
#
_ligand.id               VRT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-(L-NORVALYL)AMINO-2'.."
#
data_VU2
#
_ligand.id               VU2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-[(4-CHLOROBENZYL.."
#
data_VU3
#
_ligand.id               VU3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-(4-PHENYLPIPERIDIN.."
#
data_VVA
#
_ligand.id               VVA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[(S)-(2-aminoethoxy).."
#
data_VVO
#
_ligand.id               VVO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-{[(S)-(2-aminoethoxy).."
#
data_VWW
#
_ligand.id               VWW
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  OXT O12
2  C   C1
3  O   O11
4  CA  CA1
5  N   N1
6  CB  CB1
7  CG  CG1
8  CD  CD1
9  N1  N2
10 CA1 CA2
11 CB1 CB2
12 SG  SG2
13 C1  C2 
14 O1  O2
15 N2  N3
16 CA2 CA3
17 C2  C3
18 O2  O31
19 OXT1 O32
20 CB2 .
21 CG1 .
22 CD11 .
23 CE1 .
24 CD2 .
25 CG2 .
26 CD1 .
27 CE  .
28 CZ1 .
29 CT1 .
30 CH  .
31 CT2 .
32 CZ2 .
#
data_VX
#
_ligand.id               VX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "O-ETHYLMETHYLPHOSPHONIC.."
#
data_VX6
#
_ligand.id               VX6
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOPROPANECARBOXYLICA.."
#
data_VXS
#
_ligand.id               VXS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOPROPANECARBOXYLICA.."
#
data_VXV
#
_ligand.id               VXV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOPROPANECARBOXYLICA.."
#
data_VYJ
#
_ligand.id               VYJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CYCLOPROPANECARBOXYLICA.."
#
data_WAA
#
_ligand.id               WAA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_WCA
#
_ligand.id               WCA
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C6  C6A
2  N6  N6A
3  N1  N1A
4  C2  C2A
5  N3  N3A
6  C4  C4A
7  C5  C5A
8  N9  N9A
9  C8  C8A
10 N7  N7A 
11 "C1'" C1B
12 "C2'" C2B
13 "O2'" O2B
14 "C3'" C3B
15 "O3'" O3B
16 PCE P3B
17 OAN O9A
18 OAG O7A
19 OAM O8A
20 "C4'" C4B
21 "O4'" O4B
22 "C5'" C5B
23 "O5'" O5B
24 PCF P1A
25 OAO O2A
26 OAH O1A
27 OBN O3A
28 PCG P2A
29 OAI O4A
30 OAP O5A
31 OBK O6A
32 CBD CCP
33 CCD CBP
34 CAB CDP
35 CAA CEP
36 CBX CAP
37 OAK OAP
38 CBR C9P
39 OAF O9P
40 NBI N8P
41 CAZ C7P
42 CBB C6P
43 CBQ C5P
44 OAE O5P
45 NBH N4P
46 CAY C3P
47 CBA C2P
48 SBO S1P
49 CBP .
50 OAD .
51 CAQ .
52 CAR .
53 CBT .
54 CAV .
55 CAT .
56 CBS .
57 OAJ .
58 CAU .
59 CAW .
#
data_WCC
#
_ligand.id               WCC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(3)-NI(1)-S(4)CLUSTER"
#
data_WEV
#
_ligand.id               WEV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(3)-NI(1)-S(4)CLUSTER"
#
data_WO2
#
_ligand.id               WO2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OCTADECATUNGSTENYLDIPHO.."
#
data_WO4
#
_ligand.id               WO4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TUNGSTATE(VI)ION"
#
data_WSD
#
_ligand.id               WSD
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'H4B-class'
#
data_WSS
#
_ligand.id               WSS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TUNGSTATE(VI)ION"
#
data_WWF
#
_ligand.id               WWF
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'TDP-class, intermediate state'
#
data_WWO
#
_ligand.id               WWO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(benzylamino)-2,5,6-t.."
#
data_WWX
#
_ligand.id               WWX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2,3,6-trifluoro-5-{[(1R.."
#
data_WY1
#
_ligand.id               WY1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-({4-CHLORO-6-[(2,3-DI.."
#
data_WZO
#
_ligand.id               WZO
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(2~{R},3~{R},4~{R},5~{.."
#
data_X22
#
_ligand.id               X22
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,6S,7S,9aS)-6-{[(2S).."
#
data_X23
#
_ligand.id               X23
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,6S,7R,9aS)-6-{[(2S).."
#
data_X2N
#
_ligand.id               X2N
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "POSACONAZOLE"
#
data_X5M
#
_ligand.id               X5M
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "POSACONAZOLE"
#
data_X7A
#
_ligand.id               X7A
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[(5R)-5-amino-5-carboxy.."
#
data_X8Z
#
_ligand.id               X8Z
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "L-CAPTOPRIL"
#
data_XAN
#
_ligand.id               XAN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      "Xanthine" 
#
data_XAT
#
_ligand.id               XAT
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name   "Violaxanthin"
#
data_XAX
#
_ligand.id               XAX
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'MGD-class'
#
data_XCC
#
_ligand.id               XCC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "FE(4)-NI(1)-S(4)CLUSTER"
#
data_XCG
#
_ligand.id               XCG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(2-BENZOFURANYL)-2-IM.."
#
data_XDS
#
_ligand.id               XDS
_ligand.analogue_id      URC
_ligand.priority         y
_ligand.description      "Uric acid derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C      .   
2  O1     .
3  O2     .
4  O      O24
5  C1     C8
6  N1     N7
7  C2     C5
8  C3     C6
9  O3     O13
10 N2     N1
11 C4     C2
12 O4     O11
13 C5     C4
#
data_XEB
#
_ligand.id               XEB
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "7-[[4-chloranyl-3-(meth.."
#
data_XEG
#
_ligand.id               XEG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,3S)-2-(3,4-dihydrox.."
#
data_XFJ
#
_ligand.id               XFJ
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6,6'-(pyridine-3,5-diyl.."
#
data_XFK
#
_ligand.id               XFK
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(2-{5-[2-(2-amino-6-m.."
#
data_XFN
#
_ligand.id               XFN
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6,6'-[(5-aminobenzene-1.."
#
data_XG4
#
_ligand.id               XG4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxy-5'-O-[(R)-hydr.."
#
data_XGS
#
_ligand.id               XGS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2'-deoxy-5'-O-[(R)-hydr.."
#
data_XHP
#
_ligand.id               XHP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-amino-6-methylidene-6.."
#
data_XI7
#
_ligand.id               XI7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-4-DIOXO-4-PHENYLBUTAN.."
#
data_XL3
#
_ligand.id               XL3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "propane-1-thiol"
#
data_XMP
#
_ligand.id               XMP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "XANTHOSINE-5'-MONOPHOSP.."
#
data_XP4
#
_ligand.id               XP4
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1,2-DIMYRISTOYL-SN-GLYC.."
#
data_XP8
#
_ligand.id               XP8
_ligand.analogue_id      TP7
_ligand.priority         y
_ligand.description      'TP7_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C8 S7
2 S8 .
#
data_XP9
#
_ligand.id               XP9
_ligand.analogue_id      TP7
_ligand.priority         y
_ligand.description      'TP7_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C8 S7
2 C9 .
3 S9 .
#
data_XRS
#
_ligand.id               XRS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R)-N,N-dimethyl-4-(1-.."
#
data_XRX
#
_ligand.id               XRX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(dimethylamino)butyld.."
#
data_Y01
#
_ligand.id               Y01
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "CHOLESTEROLHEMISUCCINATE"
#
data_Y19
#
_ligand.id               Y19
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-{[(5S)-2,6-di.."
#
data_Y3G
#
_ligand.id               Y3G
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-{[(5S)-2,6-di.."
#
data_Y6V
#
_ligand.id               Y6V
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "1-deoxy-1-{[(5S)-2,6-di.."
#
data_Y70
#
_ligand.id               Y70
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "S-Pomalidomide"
#
data_Y7Y
#
_ligand.id               Y7Y
_ligand.analogue_id      .
_ligand.priority         n
_ligand.description      'Carboxy-biotin analogue'
#
data_YBT
#
_ligand.id               YBT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "BIS-(2-HYDROXYETHYL)AMI.."
#
data_YE1
#
_ligand.id               YE1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_YE2
#
_ligand.id               YE2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_YF2
#
_ligand.id               YF2
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{1-[1,1-di(pyridin-2-.."
#
data_YFP
#
_ligand.id               YFP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-{1-[1,1-di(pyridin-2-.."
#
data_YNC
#
_ligand.id               YNC
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  C  C6A
2  N  N6A
3  N1  N1A
4  C1  C2A
5  N2  N3A
6  C2  C4A
7  C3  C5A
8  N4  N9A
9  C4  C8A
10 N3  N7A 
11 C5  C1B
12 C6 C2B
13 O  O2B
14 C7 C3B
15 O1 O3B
16 P  P3B
17 O2 O9A
18 O3 O7A
19 O4 O8A
20 C8 C4B
21 O16 O4B
22 C9  C5B
23 O5  O5B
24 P1  P1A
25 O6  O2A
26 O15 O1A
27 O7  O3A
28 P2  P2A
29 O8  O4A
30 O14 O5A
31 O9  O6A
32 C10 CCP
33 C11 CBP
34 C12 CDP
35 C13 CEP
36 C14 CAP
37 O13 OAP
38 C15 C9P
39 O12 O9P
40 N5  N8P
41 C16 C7P
42 C17 C6P
43 C18 C5P
44 O11 O5P
45 N6  N4P
46 C19 C3P
47 C20 C2P
48 S   S1P
49 C21 .
50 O10 .
51 C22 .
52 C23 .
53 C24 .
54 C25 .
55 C26 .
56 C27 .
57 C28 .
58 C29 .
59 C30 .
60 C31 .
61 C32 .
62 C33 .
63 C34 .
#
data_YNP
#
_ligand.id               YNP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "TETRADEC-13-YNOICACID-C.."
#
data_YPG
#
_ligand.id               YPG
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "[3-[(3~{R},4~{R})-3-(2-.."
#
data_YPP
#
_ligand.id               YPP
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Hydrolyzedpiperacillin"
#
data_YQM
#
_ligand.id               YQM
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "Hydrolyzedpiperacillin"
#
data_YSA
#
_ligand.id               YSA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[N-(L-TYROSYL)SULF.."
#
data_YSY
#
_ligand.id               YSY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "5'-O-[N-(L-TYROSYL)SULF.."
#
data_YT3
#
_ligand.id               YT3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "YTTRIUM(III)ION"
#
data_YUV
#
_ligand.id               YUV
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "YTTRIUM(III)ION"
#
data_YUY
#
_ligand.id               YUY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "YTTRIUM(III)ION"
#
data_YY3
#
_ligand.id               YY3
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-(2-{[2-(dimethylamino.."
#
data_YYY
#
_ligand.id               YYY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "DEOXYCYTIDINEDIPHOSPHATE"
#
data_YZS
#
_ligand.id               YZS
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-sulfonatepropionyl.."
#
data_YZY
#
_ligand.id               YZY
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2S)-2-(hexadecanoyloxy.."
#
data_Z80
#
_ligand.id               Z80
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3-(2-chloro-10H-phenoth.."
#
data_Z82
#
_ligand.id               Z82
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-bromobenzoicacid"
#
data_ZAR
#
_ligand.id               ZAR
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(4-DIFLUOROMETHOXY-3-.."
#
data_ZBF
#
_ligand.id               ZBF
_ligand.analogue_id      GSH
_ligand.priority         y
_ligand.description      'Glutathione analog' 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O1  O12
2  C8  C1
3  O2  O11
4  C7  CA1
5  N2  N1
6  C6  CB1
7  C5  CG1
8  C4  CD1
9  N1  N2
10 C3  CA2
11 C2  CB2
12 C1  SG2
13 C9  C2 
14 O6  O2
15 C   .
16 C10 CA3
17 C11 C3
18 O5  O31
19 O4  O32
20 O3  OE1
21 O7  .
22 N   .
23 O   .
24 C12 .
25 C13 .
26 C14 .
27 C15 .
28 C16 .
29 C17 .
30 C18 .
31 C19 .
#
data_ZCW
#
_ligand.id               ZCW
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "2-(1H-indol-3-yl)ethanol"
#
data_ZEA
#
_ligand.id               ZEA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2E)-2-methyl-4-(9H-pur.."
#
data_ZEM
#
_ligand.id               ZEM
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      'HEA-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 ZN FE
2 OZ .
#
data_ZER
#
_ligand.id               ZER
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(3S,11E)-14,16-dihydrox.."
#
data_ZEX
#
_ligand.id               ZEX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      .
#
data_ZID
#
_ligand.id               ZID
_ligand.analogue_id      NAD
_ligand.priority         y
_ligand.description      'NAD_class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 C7Z .
2 O7Z .
3 C4Z .
4 C3Z .
5 C2Z .
6 N1Z .
7 C6Z .
8 C5Z .
#
data_ZIL
#
_ligand.id               ZIL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "N-[(benzyloxy)carbonyl].."
#
data_ZIT
#
_ligand.id               ZIT
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "AZITHROMYCIN"
#
data_ZK1
#
_ligand.id               ZK1
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "{[7-morpholin-4-yl-2,3-.."
#
data_ZMA
#
_ligand.id               ZMA
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "4-{2-[(7-amino-2-furan-.."
#
data_ZN
#
_ligand.id               ZN
_ligand.analogue_id      .
_ligand.priority         y
_ligand.description      .
_ligand.name             "Zinc ion"
#
data_ZNH
#
_ligand.id               ZNH
_ligand.analogue_id      HEM
_ligand.priority         y
_ligand.description      'HEA-class'
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1 ZN FE
#
data_ZOF
#
_ligand.id               ZOF
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-({5-[(2E,3aS,4S,6aR)-.."
#
data_ZOL
#
_ligand.id               ZOL
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "ZOLEDRONICACID"
#
data_ZOZ
#
_ligand.id               ZOZ
_ligand.analogue_id      COA
_ligand.priority         y
_ligand.description      "COA-derivative" 
#
loop_
_modification.id
_modification.atom1
_modification.atom2
1  O8A O7A
2  O7A O8A
3  O4A O5A
4  O5A O4A
5  CEP CDP
6  CDP CEP
7  "O1'" .
8  "C4'" .
9  "C5'" .
10 "C6'" . 
11 "C1'" .
12 "C2'" .
13 "C7'" .
14 "C3'" .
15 "O3'" .
16 "C8'" .
17 "C9'" .
18 C10 .
#
data_ZPC
#
_ligand.id               ZPC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(5R)-6-(5-chloropyridin.."
#
data_ZRC
#
_ligand.id               ZRC
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "OXOZIRCONIUM(IV)CLUSTER"
#
data_ZST
#
_ligand.id               ZST
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "3,4-DIHYDRO-4-OXO-3-((5.."
#
data_ZY9
#
_ligand.id               ZY9
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "6-(aminomethyl)pyridine.."
#
data_ZZ7
#
_ligand.id               ZZ7
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(2R,4S)-2-[(R)-{[(2R)-2.."
#
data_ZZX
#
_ligand.id               ZZX
_ligand.analogue_id      .
_ligand.priority         .
_ligand.description      "(6S)-2-(3-chloro-4-fluo.."
#