global_
_lib_name         mon_lib
_lib_version      4.11
_lib_update       15/04/05
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
ALA      ALA 'ALANINE                             ' L-peptide          10   5 .
ARG      ARG 'ARGININE                            ' L-peptide          24  11 .
ASN      ASN 'ASPARAGINE                          ' L-peptide          14   8 .
ASP      ASP 'ASPARTIC-ACID                       ' L-peptide          12   8 .
CSH      CSH 'CYSTEINE                            ' L-peptide          11   6 .
CYS      CYS 'CYSTINE                             ' L-peptide          10   6 .
GLN      GLN 'GLUTAMINE                           ' L-peptide          17   9 .
GLU      GLU 'GLUTAMIC-ACID                       ' L-peptide          15   9 .
GLY      GLY 'GLYCINE                             ' L-peptide           7   4 .
HIS      HIS 'HISTIDINE                           ' L-peptide          18  10 .
ILE      ILE 'ISOLEUCINE                          ' L-peptide          19   8 .
LEU      LEU 'LEUCINE                             ' L-peptide          19   8 .
LYS      LYS 'LYSINE                              ' L-peptide          22   9 .
MET      MET 'METHIONINE                          ' L-peptide          17   8 .
MSE      MSE 'SELENOMETHIONINE                    ' L-peptide          17   8 .
ORN      ORN 'ORNITHINE                           ' L-peptide          18   8 .
PHE      PHE 'PHENYLALANINE                       ' L-peptide          20  11 .
PRO      PRO 'PROLINE                             ' L-peptide          14   7 .
SER      SER 'SERINE                              ' L-peptide          11   6 .
THR      THR 'THREONINE                           ' L-peptide          14   7 .
TRP      TRP 'TRYPTOPHAN                          ' L-peptide          24  14 .
TYR      TYR 'TYROSINE                            ' L-peptide          21  12 .
VAL      VAL 'VALINE                              ' L-peptide          16   7 .
ACE      ACE 'acetyl                              ' polymer             6   3 .
FOR      FOR 'Formyl                              ' polymer             2   2 .
ABA      ABA 'ALPHA-AMINOBUTYRIC ACID             ' L-peptide          13   6 .
BOC      BOC 'TERT-BUTYLOXYCARBONYL GROUP         ' polymer            16   7 .
BMT      BMT '4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREO' L-peptide          31  13 .
SAR      SAR 'SARCOSINE                           ' L-peptide          11   5 .
MLE      MLE 'N-METHYLLEUCINE                     ' L-peptide          23   9 .
MVA      MVA 'N-METHYLVALINE                      ' L-peptide          20   8 .
IVA      IVA 'Isovaleric_acid                     ' polymer            15   6 .
DFO      DFO '2,2-difluoro-3-hydrostatone         ' polymer            27  14 .
NME      NME 'N-methylamide                       ' polymer             6   2 .
AHT      AHT '2-amino-2-hydroxyethyl-tyrosine     ' non-polymer        27  16 .
PTR      PTR 'PHOSPHOTYROSINE                     ' L-peptide          26  16 .
PCA      PCA '5-pyrrolidone-2-carboxylic_acid     ' L-peptide          14   8 .
HYP      HYP '4-Hydroxyproline                    ' L-peptide          14   8 .
INI      INI 'Amidinated_lysine_with_methyl_isonic' L-peptide          35  17 .
NLE      NLE 'NORLEUCINE                          ' L-peptide          19   8 .
TYS      TYS 'SULFONATED TYROSINE                 ' L-peptide          24  16 .
CGU      CGU 'GAMMA-CARBOXY-GLUTAMIC ACID         ' L-peptide          17  12 .
STA      STA 'STATINE                             ' polymer            26  11 .
ILG      ILG 'GLUTAMYL GROUP                      ' L-peptide          17   9 .
OCS      OCS 'CYSTEINESULFONIC ACID               ' L-peptide          13   9 .
KCX      KCX 'LYSINE NZ-CARBOXYLIC ACID           ' L-peptide          23  12 .
SAH      SAH 'S-ADENOSYL-L-HOMOCYSTEINE           ' L-peptide          43  25 .
SAM      SAM 'S-ADENOSYLMETHIONINE                ' L-peptide          47  26 .
SEP      SEP 'PHOSPHOSERINE                       ' L-peptide          14  10 .
LLP      LLP 'LYSINE-PYRIDOXAL-5*-PHOSPHATE       ' L-peptide          38  24 .
5HP      5HP '5-Hydroxyproline                    ' L-peptide          14   8 .
CSO      CSO 'S-HYDROXYCYSTINE                    ' L-peptide          12   7 .
ETA      ETA 'ethanolamine                        ' polymer             9   4 .
TFA      TFA 'TRIFLUOROACETYL GROUP               ' polymer             6   6 .
ANI      ANI '4-TRIFLUOROMEHYLANILINE             ' polymer            17  11 .
MPR      MPR 'BETA-MERCAPTOPROPIONATE             ' polymer             9   5 .
DAM      DAM 'N-METHYL-ALPHA-BETA-DEHYDROALANINE  ' polymer            12   6 .
ACB      ACB '2-AMINO-3-CARBONYLBUTANOIC ACID     ' polymer            16   9 .
ADD      ADD '2,6,8-TRIMETHYL-3-AMINO-9-BENZYL-9-M' polymer            54  23 .
CXM      CXM 'N-CARBOXYMETHIONINE                 ' polymer            20  11 .
DIP      DIP 'DIPENTYLAMINE                       ' polymer            11  11 .
BAL      BAL 'BETA-ALANINE                        ' polymer            10   5 .
Ad       A   'Adenosine                           ' DNA                32  21 .
Cd       C   'Cytidine                            ' DNA                30  19 .
Gd       G   'Guanosine                           ' DNA                33  22 .
Td       T   'Thymidine                           ' DNA                32  20 .
Ar       A   'Adenosine                           ' RNA                33  22 .
Cr       C   'Cytidine                            ' RNA                31  20 .
Gr       G   'Guanosine                           ' RNA                34  23 .
Ur       U   'Uridine                             ' RNA                30  20 .
YG       YG  'Wybutosine                          ' RNA                65  39 .
PSU      PSU 'Pseudouridine                       ' RNA                29  20 .
Ir       I   'Inosine                             ' RNA                32  22 .
MAN-b-D  MAN 'beta_D_mannose                      ' D-pyranose         24  12 .
NAG-b-D  NAG 'beta_D_N-acetyl-Glucose             ' D-pyranose         30  15 .
SIA      SIA 'sialic-acid                         ' L-saccharide       39  21 .
FUC-a-L  FUC 'alpha_L_fucose                      ' L-pyranose         23  11 .
GAL-b-D  GAL 'beta_D_galactose                    ' D-pyranose         24  12 .
GLC-b-D  GLC 'beta_D_glucose                      ' D-pyranose         24  12 .
XYL      XYL 'xylose                              ' D-furanose         20  10 .
DRB      DRB 'deoxyribose                         ' D-furanose         19   9 .
RIB      RIB 'ribose                              ' D-furanose         20  10 .
FRC      FRC 'alpha_fructose                      ' D-furanose         24  12 .
FRU      FRU 'beta_fructose                       ' D-furanose         24  12 .
XYS      XYS 'D-Xylose                            ' D-pyranose         18  10 .
XLS      XLS 'D-Xylose_(open_chain_form)          ' D-saccharide       20  10 .
ARB      ARB 'beta_L_arabinose                    ' L-pyranose         20  10 .
RIP      RIP 'RIBOSE(PYRANOSE FORM)               ' L-pyranose         20  10 .
ABE      ABE 'ABEQUOSE                            ' L-pyranose         22  10 .
RAM      RAM 'RHAMNOSE                            ' L-pyranose         23  11 .
MAL      MAL 'MALTOSE                             ' D-saccharide       45  23 .
LAT      LAT 'LACTOSE                             ' D-saccharide       45  23 .
SUC      SUC 'SUCROSE                             ' D-saccharide       45  23 .
GCU-b-D  GCU 'D-GLUCURONIC ACID                   ' D-pyranose         22  13 .
CEG-b-D  CEG '4,6-O-(1_cagboxyethylidene-beta-d-GL' non-polymer        26  16 .
FE       .   'ferrum                              ' non-polymer         1   1 .
CEL      .   'carbon                              ' non-polymer         1   1 .
P        .   'phosphorus                          ' non-polymer         1   1 .
S        .   'sulfur                              ' non-polymer         1   1 .
BR       .   'bromine                             ' non-polymer         1   1 .
CL       .   'chlorine                            ' non-polymer         1   1 .
CA       .   'calcium                             ' non-polymer         1   1 .
NO       .   'No                                  ' non-polymer         1   1 .
CO       .   'cobalt                              ' non-polymer         1   1 .
CU       .   'copper                              ' non-polymer         1   1 .
ZN       .   'zinc                                ' non-polymer         1   1 .
MG       .   'magnesium                           ' non-polymer         1   1 .
MN       .   'manganese                           ' non-polymer         1   1 .
CD       .   'cadmium                             ' non-polymer         1   1 .
F        .   'fluorine                            ' non-polymer         1   1 .
NA       .   'sodium                              ' non-polymer         1   1 .
B        .   'boron                               ' non-polymer         1   1 .
HG       .   'mercury                             ' non-polymer         1   1 .
V        .   'vanadium                            ' non-polymer         1   1 .
PB       .   'lead                                ' non-polymer         1   1 .
HOH      .   'water                               ' solvent             3   1 .
SO3      .   'SULFITE ION                         ' non-polymer         4   4 .
SO4      .   'sulphate-(SO4)                      ' non-polymer         5   5 .
PO3      .   'PHOSPHITE ION                       ' non-polymer         4   4 .
PO4      .   'phosphate-(PO4)                     ' non-polymer         5   5 .
CH2      .   'Methylene                           ' non-polymer         3   1 .
SCN      .   'THIOCYANATE ION                     ' non-polymer         3   3 .
CYN      .   'CYANIDE ION                         ' non-polymer         2   2 .
CMO      .   'CARBON MONOXIDE                     ' non-polymer         2   2 .
GD       .   'GADOLINIUM ATOM                     ' non-polymer         1   1 .
TB       .   'Tb                                  ' non-polymer         1   1 .
DY       .   'Dy                                  ' non-polymer         1   1 .
NH4      .   'AMMONIUM ION                        ' non-polymer         5   1 .
NH2      .   'AMINO GROUP                         ' non-polymer         3   1 .
OH       .   'HYDROXIDE ION                       ' non-polymer         2   1 .
HO       .   'HOLMIUM ATOM                        ' non-polymer         1   1 .
ER       .   'Er                                  ' non-polymer         1   1 .
TM       .   'Tm                                  ' non-polymer         1   1 .
DOD      .   'DEUTERATED WATER                    ' non-polymer         3   1 .
OXY      .   'OXYGEN MOLECULE                     ' non-polymer         2   2 .
C2O      .   'CU-O-CU LINKAGE                     ' non-polymer         3   3 .
C1O      .   'CU-O LINKAGE                        ' non-polymer         2   2 .
IN       .   'INDIUM (III) ION                    ' non-polymer         1   1 .
NI       .   'NICKEL (II) ION                     ' non-polymer         1   1 .
NO3      .   'NITRATE ION                         ' non-polymer         4   4 .
NO2      .   'NITRITE ION                         ' non-polymer         3   3 .
IOD      .   'IODIDE ION                          ' non-polymer         1   1 .
MTO      .   'BOUND WATER                         ' non-polymer         3   1 .
SR       .   'STRONTIUM ION                       ' non-polymer         1   1 .
YB       .   'YTTERBIUM (III) ION                 ' non-polymer         1   1 .
LU       .   'Lu                                  ' non-polymer         1   1 .
TH       .   'Th                                  ' non-polymer         1   1 .
PA       .   'Pa                                  ' non-polymer         1   1 .
AL       .   'ALUMINUM  ION                       ' non-polymer         1   1 .
HYD      .   'HYDROXY GROUP                       ' non-polymer         2   1 .
IUM      .   'URANYL(VI) ION                      ' non-polymer         3   3 .
UEL      .   'U                                   ' non-polymer         1   1 .
FLO      .   'FLUORO GROUP                        ' non-polymer         1   1 .
TE       .   'te                                  ' non-polymer         1   1 .
K        .   'POTASSIUM ION                       ' non-polymer         1   1 .
LI       .   'LITHIUM ION                         ' non-polymer         1   1 .
RB       .   'RUBIDIUM ION                        ' non-polymer         1   1 .
FE2      .   'FE(II) ION                          ' non-polymer         1   1 .
NMO      .   'NITROGEN MONOXIDE                   ' non-polymer         2   2 .
OXO      .   'OXO GROUP                           ' non-polymer         1   1 .
CO2      .   'CARBON DIOXIDE                      ' non-polymer         3   3 .
BA       .   'BARIUM ION                          ' non-polymer         1   1 .
LA       .   'La                                  ' non-polymer         1   1 .
HF       .   'Hf                                  ' non-polymer         1   1 .
TA       .   'Ta                                  ' non-polymer         1   1 .
O        .   'OXYGEN ATOM                         ' non-polymer         1   1 .
N        .   'Nitrogen atom                       ' non-polymer         1   1 .
PER      .   'PEROXIDE ION                        ' non-polymer         2   2 .
SM       .   'SAMARIUM (III) ION                  ' non-polymer         1   1 .
EU       .   'Eu                                  ' non-polymer         1   1 .
CS       .   'CESIUM ION                          ' non-polymer         1   1 .
MN3      .   'MANGANESE (III) ION                 ' non-polymer         1   1 .
CU1      .   'COPPER (I) ION                      ' non-polymer         1   1 .
H        .   'HYDROGEN ATOM                       ' non-polymer         1   0 .
TL       .   'THALLIUM (I) ION                    ' non-polymer         1   1 .
BI       .   'Bismut                              ' non-polymer         1   1 .
PO       .   'Po                                  ' non-polymer         1   1 .
AT       .   'At                                  ' non-polymer         1   1 .
RN       .   'Rn                                  ' non-polymer         1   1 .
FR       .   'Fr                                  ' non-polymer         1   1 .
RA       .   'Ra                                  ' non-polymer         1   1 .
AC       .   'Ac                                  ' non-polymer         1   1 .
CE       .   'Ce                                  ' non-polymer         1   1 .
PR       .   'Pr                                  ' non-polymer         1   1 .
ND       .   'Nd                                  ' non-polymer         1   1 .
PM       .   'Pm                                  ' non-polymer         1   1 .
H2S      .   'HYDROSULFURIC ACID                  ' non-polymer         3   1 .
BRO      .   'BROMO GROUP                         ' non-polymer         1   1 .
IDO      .   'IODO GROUP                          ' non-polymer         1   1 .
PT       .   'PLATINUM (II) ION                   ' non-polymer         1   1 .
SI       .   '.                                   ' non-polymer         1   1 .
GE       .   '.                                   ' non-polymer         1   1 .
SN       .   '.                                   ' non-polymer         1   1 .
SB       .   '.                                   ' non-polymer         1   1 .
BE       .   '.                                   ' non-polymer         1   1 .
SC       .   '.                                   ' non-polymer         1   1 .
TI       .   '.                                   ' non-polymer         1   1 .
ZR       .   '.                                   ' non-polymer         1   1 .
NB       .   '.                                   ' non-polymer         1   1 .
NP       .   '.                                   ' non-polymer         1   1 .
CMA      .   '.                                   ' non-polymer         1   1 .
Y        .   '.                                   ' non-polymer         1   1 .
PU       .   '.                                   ' non-polymer         1   1 .
AM       .   '.                                   ' non-polymer         1   1 .
BK       .   '.                                   ' non-polymer         1   1 .
CF       .   '.                                   ' non-polymer         1   1 .
ES       .   '.                                   ' non-polymer         1   1 .
FM       .   '.                                   ' non-polymer         1   1 .
MD       .   '.                                   ' non-polymer         1   1 .
LR       .   '.                                   ' non-polymer         1   1 .
CR       .   '.                                   ' non-polymer         1   1 .
MO       .   '.                                   ' non-polymer         1   1 .
TC       .   '.                                   ' non-polymer         1   1 .
RU       .   '.                                   ' non-polymer         1   1 .
RH       .   '.                                   ' non-polymer         1   1 .
PD       .   '.                                   ' non-polymer         1   1 .
W        .   '.                                   ' non-polymer         1   1 .
RE       .   '.                                   ' non-polymer         1   1 .
OS       .   '.                                   ' non-polymer         1   1 .
AG       .   '.                                   ' non-polymer         1   1 .
AU       .   '.                                   ' non-polymer         1   1 .
AS       .   '.                                   ' non-polymer         1   1 .
SE       .   '.                                   ' non-polymer         1   1 .
HE       .   '.                                   ' non-polymer         1   1 .
NE       .   '.                                   ' non-polymer         1   1 .
AR       .   '.                                   ' non-polymer         1   1 .
KR       .   '.                                   ' non-polymer         1   1 .
IR       .   '.                                   ' non-polymer         1   1 .
GA       .   '.                                   ' non-polymer         1   1 .
XE       .   '.                                   ' non-polymer         1   1 .
DUM      .   'dummy atom                          ' non-polymer         1   1 .
OLA      .   'OLEIC ACID                          ' non-polymer  53  20 .
PLM      .   'PALMITIC ACID                       ' non-polymer  49  18 .
5GP      .   'GUANOSINE-5*-MONOPHOSPHATE          ' non-polymer  35  23 .
MTX      .   'METHOTREXATE                        ' non-polymer  53  33 .
RTL      .   'RETINOL                             ' non-polymer  51  21 .
2GP      .   'GUANOSINE-2*-MONOPHOSPHATE          ' non-polymer  36  24 .
3GP      .   'GUANOSINE-3*-MONOPHOSPHATE          ' non-polymer  36  24 .
ADP      .   'ADENOSINE-5*-DIPHOSPHATE            ' non-polymer  41  27 .
2AM      .   'ADENOSINE-2*-MONOPHOSPHATE          ' non-polymer  35  23 .
AMP      .   'ADENOSINE MONOPHOSPHATE             ' non-polymer  36  22 .
ATP      .   'ADENOSINE-5*-TRIPHOSPHATE           ' non-polymer  45  31 .
BEN      .   'BENZYLDIAMINE                       ' non-polymer  18   9 .
BNZ      .   'BENZENE                             ' non-polymer  12   6 .
BTN      .   'BIOTIN                              ' non-polymer  31  16 .
CAC      .   'CACODYLATE ION                      ' non-polymer  11   5 .
CAM      .   'CAMPHOR                             ' non-polymer  27  11 .
CAP      .   '2-CARBOXYARABINITOL-1,5-DIPHOSPHATE ' non-polymer  30  21 .
CBX      .   'CARBOXY GROUP                       ' non-polymer   3   3 .
CBZ      .   'CARBOBENZOXY GROUP                  ' non-polymer  17  10 .
CB3      .   '10-PROPARGYL-5,8-DIDEAZAFOLIC ACID  ' non-polymer  56  35 .
CIT      .   'CITRIC ACID                         ' non-polymer  18  13 .
CMP      .   'ADENOSINE-3*,5*-CYCLIC-MONOPHOSPHATE' non-polymer  33  22 .
COA      .   'COENZYME A                          ' non-polymer  80  48 .
CO3      .   'CARBONATE ION                       ' non-polymer   4   4 .
DCE      .   '1,2-DICHLOROETHANE(ETHYLENE DICHLORI' non-polymer   8   4 .
DM1      .   'DAUNOMYCIN                          ' non-polymer  67  38 .
DMF      .   'DIMETHYLFORMAMIDE                   ' non-polymer  12   5 .
DMS      .   'DIMETHYL SULFOXIDE                  ' non-polymer  10   4 .
DMY      .   'DISTAMYCIN A                        ' non-polymer  62  35 .
EOH      .   'ETHANOL                             ' non-polymer   9   3 .
FAD      .   'FLAVIN-ADENINE DINUCLEOTIDE         ' non-polymer  84  53 .
FBP      .   'FRUCTOSE-1,6-DISPHOSPHATE           ' non-polymer  30  20 .
FMN      .   'FLAVIN MONONUCLEOTIDE               ' non-polymer  50  31 .
FMT      .   'FORMIC ACID                         ' non-polymer   5   3 .
FOL      .   'FOLIC ACID                          ' non-polymer  49  32 .
F6P      .   'FRUCTOSE-6-PHOSPHATE                ' non-polymer  27  16 .
G3P      .   '3-PHOSPHOGLYCEROL                   ' non-polymer  17  10 .
CH3      .   'METHYL GROUP                        ' non-polymer   4   1 .
ETH      .   'ETHYL GROUP                         ' non-polymer   7   2 .
EDO      .   '1,2-ETHANEDIOL [ETHYLEN GLYCOL]     ' non-polymer  10   4 .
BEZ      .   'BENZOIC ACID                        ' non-polymer  14   9 .
ATA      .   '3-AMINO-1H-1,2,4-TRIAZOL            ' non-polymer  10   6 .
HMD      .   'heme-D                              ' non-polymer  75  44 .
HEC      .   'heme-C                              ' non-polymer  75  43 .
SRM      .   'SIROHEME                            ' non-polymer  97  63 .
PRX      .   'PEROXIDE                            ' non-polymer   4   2 .
HEM      .   'heme-(porphirin-IX)                 ' non-polymer  73  43 .
AZI      .   'azide                               ' non-polymer   3   3 .
VO4      .   'Vanadate                            ' non-polymer   5   5 .
WO4      .   'TUNGSTATE(VI)ION                    ' non-polymer   5   5 .
MOH      .   'Methanol                            ' non-polymer   6   2 .
ACN      .   'Acetone                             ' non-polymer  10   4 .
FEO      .   'mu-oxo-diiron                       ' non-polymer   3   3 .
GDP      .   'GUANOSINE-5*-DIPHOSPHATE            ' non-polymer  40  28 .
GTP      .   'GUANOSINE-5*-TRIPHOSPHATE           ' non-polymer  44  32 .
HT       .   'HOECHST 33258                       ' non-polymer  56  32 .
ICT      .   'ISOCITRIC ACID                      ' non-polymer  18  13 .
IMD      .   'IMIDAZOLE                           ' non-polymer  10   5 .
IMP      .   'INOSINE-5*-MONOPHOSPHATE            ' non-polymer  33  22 .
IPA      .   'ISOPROPYL ALCOHOL                   ' non-polymer  12   4 .
LDA      .   'LAURYL DIMETHYLAMINE-OXIDE          ' non-polymer  48  16 .
MES      .   'N-(EHTYLSULFITE)MORPHOLINE          ' non-polymer  24  12 .
MPD      .   '2-METHYL-2,4-PENTANEDIOL            ' non-polymer  22   8 .
MYR      .   'MYRISTIC ACID                       ' non-polymer  43  16 .
NAD      .   'NICOTINAMIDE-ADENINE-DINUCLEOTIDE   ' non-polymer  70  44 .
NAP      .   'NADP  NICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer  73  48 .
NDP      .   'NADPH DIHYDRO-NICOTINAMIDE-ADENINE-D' non-polymer  75  48 .
NT       .   'NETROPSIN                           ' non-polymer  57  31 .
OAA      .   'OXALOACETATE ION                    ' non-polymer  11   9 .
OXM      .   'OXAMIC ACID                         ' non-polymer   8   6 .
PGA      .   '2-PHOSPHOGLYCOLIC ACID              ' non-polymer  11   9 .
PGH      .   'PHOSPHOGLYCOLOHYDROXAMIC ACID       ' non-polymer  14  10 .
PLP      .   'PYRIDOXAL-5*-PHOSPHATE              ' non-polymer  24  16 .
PMP      .   '4*-DEOXY-4*-AMINOPYRIDOXAL-5*-PHOSPH' non-polymer  27  16 .
PYR      .   'PYRUVIC ACID                        ' non-polymer   9   6 .
RET      .   'RETINAL                             ' non-polymer  49  21 .
SOR      .   'D-SORBITOL                          ' non-polymer  26  12 .
SPH      .   'SPHINGOSINE                         ' non-polymer  58  21 .
SPM      .   'SPERMINE                            ' non-polymer  40  14 .
THP      .   'THYMIDINE-3*,5*-DIPHOSPHATE         ' non-polymer  36  25 .
TRS      .   'TROMETHAMINE                        ' non-polymer  19   8 .
UFP      .   '5-FLUORO-2*-DEOXYURIDINE-5*-MONOPHOS' DNA          30  20 .
UMP      .   '2*-DEOXYURIDINE 5*-MONOPHOSPHATE    ' DNA          30  19 .
BCT      .   'BICARBONATE ION                     ' non-polymer   5   4 .
ACT      .   'ACETATE ION                         ' non-polymer   7   4 .
PXZ      .   '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer  34  22 .
AHG      .   '2,5-ANHYDROGLUCITOL-1,6-DIPHOSPHATE ' non-polymer  29  19 .
GOL      .   'GLYCEROL                            ' non-polymer  14   6 .
HCA      .   '3-HYDROXY-3-CARBOXY-ADIPIC ACID     ' non-polymer  21  14 .
DAN      .   '2-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMI' non-polymer  36  20 .
SIN      .   'SUCCINIC ACID                       ' non-polymer  12   8 .
GPS      .   '(9S,10S)-9-(S-GLUTATHIONYL)-20-HYDRO' non-polymer  60  35 .
FK5      .   'ASCOMYCIN                           ' non-polymer 126  57 .
CTP      .   'CYTIDINE-5*-TRIPHOSPHATE            ' non-polymer  41  29 .
OME      .   'METHOXY GROUP                       ' non-polymer   5   2 .
AP5      .   'BIS(ADENOSINE)-5*-PENTAPHOSPHATE    ' non-polymer  81  57 .
MAE      .   'MALEIC ACID                         ' non-polymer  10   8 .
MLT      .   'MALATE ION                          ' non-polymer  13   9 .
GTT      .   'GLUTATHIONE                         ' non-polymer  35  20 .
NBN      .   'N-BUTYL ISOCYANIDE                  ' non-polymer  15   6 .
PTL      .   'PENTANAL                            ' non-polymer  16   6 .
TOS      .   'P-SULFINOTOLUENE                    ' non-polymer  18  10 .
GNP      .   '5*-GUANOSYL-IMIDO-TRIPHOSPHATE      ' non-polymer  45  32 .
TPP      .   'THIAMIN DIPHOSPHATE                 ' non-polymer  42  26 .
AZM      .   '5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULF' non-polymer  19  13 .
REA      .   'RETINOIC ACID                       ' non-polymer  49  22 .
FES      .   'FE2/S2 (INORGANIC) CLUSTER          ' non-polymer   4   4 .
FS3      .   'FE3-S4 CLUSTER                      ' non-polymer   7   7 .
FS4      .   'IRON/SULFUR CLUSTER                 ' non-polymer   8   8 .
CLF      .   'FE(8)-S(7) CLUSTER                  ' non-polymer  15  15 .
MO4      .   'MAGNESIUM ION, 4 WATERS COORDINATED ' non-polymer   9   5 .
MO5      .   'MAGNESIUM ION, 5 WATERS COORDINATED ' non-polymer  11   6 .
MO6      .   'MAGNESIUM ION, 6 WATERS COORDINATED ' non-polymer  13   7 .
NCO      .   'COBALT HEXAMMINE ION                ' non-polymer  25   7 .
XUL      .   'D-XYLULOSE                          ' non-polymer  20  10 .
PHB      .   'P-HYDROXYBENZOIC ACID               ' non-polymer  15  10 .
UDP      .   'URIDINE-5*-DIPHOSPHATE              ' non-polymer  36  25 .
DCT      .   '2*,3*-DIDEOXYCYTIDINE 5*-TRIPHOSPHAT' non-polymer  39  27 .
GSP      .   'GUANOSINE DIPHOSPHATE MONOTHIOPHOSPH' non-polymer  46  32 .
C8E      .   '(HYDROXYETHYLOXY)TRI(ETHYLOXY)OCTANE' non-polymer  55  21 .
GTX      .   'S-HEXYLGLUTATHIONE                  ' non-polymer  53  26 .
BCL      .   'BACTERIOCHLOROPHYLL A               ' non-polymer 140  66 .
BPH      .   'BACTERIOPHEOPHYTIN A                ' non-polymer 141  65 .
U10      .   'UBIQUINONE-10                       ' non-polymer 153  63 .
INH      .   'N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHE' non-polymer  70  35 .
EQP      .   '(4-ACETAMIDO-2,4-DIDEOXY-D-GLYCERO-A' non-polymer  39  21 .
ALF      .   'TETRAFLUOROALUMINATE ION            ' non-polymer   5   5 .
SGN      .   'N,O6-DISULFO-GLUCOSAMINE            ' D-pyranose   31  20 .
BME      .   'BETA-MERCAPTOETHANOL                ' non-polymer  10   4 .
PHS      .   'PHOSPHONO GROUP                     ' non-polymer   6   4 .
HED      .   '2-HYDROXYETHYL DISULFIDE            ' non-polymer  18   8 .
DDF      .   '5,10-DIDEAZAFOLIC ACID              ' non-polymer  51  32 .
POP      .   'PYROPHOSPHATE 2-                    ' non-polymer   9   9 .
B12      .   'COBALAMIN                           ' non-polymer 178  91 .
NGM      .   'NOGALAMYCIN                         ' non-polymer 105  56 .
EPE      .   '4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHA' non-polymer  33  15 .
HPA      .   'HYPOXANTHINE                        ' non-polymer  14  10 .
IPH      .   'PHENOL                              ' non-polymer  13   7 .
ACY      .   'ACETIC ACID                         ' non-polymer   7   4 .
DMP      .   'DMP323(INHIBITOR)                   ' non-polymer  80  42 .
GAC      .   'DIHYDRO-ACARBOSE                    ' non-polymer  89  44 .
U0E      .   'U89360E                             ' non-polymer  94  42 .
EST      .   'ESTRADIOL                           ' non-polymer  44  20 .
UPG      .   'URIDINE-5*-DIPHOSPHATE-GLUCOSE      ' non-polymer  58  36 .
TTP      .   '2*-deoxy-thymidine-5*-tryphosphate  ' non-polymer  42  29 .
DTT      .   '2,3-DIHYDROXY-1,4-DITHIOBUTANE      ' non-polymer  18   8 .
DTT_OXD  .   '2,3-DIHYDROXY-1,4-DITHIOBUTANE (oxd)' non-polymer  16   8 .
061      .   '2-BUTYL-6-HYDROXY-3-[2"-(1H-TETRAZOL' non-polymer  58  34 M
072      .   '(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)B' non-polymer  89  44 M
100      .   '1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(' non-polymer  28  20 M
101      .   '3"-MONOPHOSPHAT                     ' non-polymer  34  22 M
102      .   'GAMMA-DEOXY-GAMMA-SULFO-GUANOSINE-5"' non-polymer  46  32 M
103      .   '3"-MONOPHOSPHAT                     ' non-polymer  33  21 M
104      .   'N,N"-BIS(2-AMINOETHYL)-1,2-ETHANEDIA' non-polymer  28  10 M
13P      .   '1,3-DIHYDROXYACETONEPHOSPHATE       ' non-polymer  15  10 M
146      .   '[4R-(4ALPHA,5ALPHA,6ALPHA,7ALPHA)]-3' non-polymer 106  62 M
15P      .   'POLYETHYLENE GLYCOL (N=34)          ' non-polymer 244 104 M
1AP      .   '2,6-DIAMINOPURINE NUCLEOTIDE        ' non-polymer  36  23 M
1AR      .   '4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-AL' D-pyranose   30  14 M
1BH      .   'N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-' non-polymer  67  34 M
1C5      .   '[[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GL' non-polymer  77  41 M
1CU      .   'COPPER ION, 1 WATER COORDINATED     ' non-polymer   4   2 M
1DA      .   '1-DEAZA-ADENOSINE                   ' non-polymer  33  19 M
1GL      .   '4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALAC' D-pyranose   25  11 M
1GN      .   '2-DEOXY-2-AMINOGALACTOSE            ' D-pyranose   25  12 M
1IN      .   '1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL-C' non-polymer  96  45 M
1MC      .   '1-METHYLCYTOSINE                    ' non-polymer  16   9 M
1MG      .   '1N-METHYLGUANOSINE-5"-MONOPHOSPHATE ' RNA          38  24 M
1MZ      .   '1-METHYLIMIDAZOLE                   ' non-polymer  13   6 M
1NB      .   '2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENA' non-polymer  28  12 M
1NI      .   '4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-Y' non-polymer 116  58 M
1PA      .   'PHENYLMETHYLACETIC ACID ALANINE     ' L-peptide    25  15 M
1PC      .   '1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE   ' non-polymer  43  18 M
1PG      .   '2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY' non-polymer  41  17 M
1PI      .   '3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L' non-polymer  32  15 M
1PN      .   '(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM' non-polymer  37  20 M
1PY      .   '2-OXO-3-PHENYLPROPIONIC ACID        ' non-polymer  19  12 M
1UN      .   '2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-B' non-polymer  85  40 M
216      .   '[4-R-(4-ALPHA,6-BETA,7-BETA]-HEXAHYD' non-polymer  60  30 M
24T      .   '2-AMINO-4-METHYLTHIAZOLE            ' non-polymer  13   7 M
25T      .   '2-AMINO-5-METHYLTHIAZOLE            ' non-polymer  14   7 M
26P      .   '2-AMINO-6-OXOPIMELIC ACID           ' non-polymer  22  13 M
2AB      .   '4-(2-AMINOETHYL)BENZENESULFONIC ACID' non-polymer  22  12 M
2AN      .   '1-ANILINO-8-NAPHTHALENE SULFONATE   ' non-polymer  34  21 M
2AP      .   '2-AMINOPYRIDINE                     ' non-polymer  14   7 M
2AS      .   'BETA-METHYL-ASPARTIC ACID           ' L-peptide    16   9 M
2BL      .   '(3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-' non-polymer  34  20 .
2CP      .   '2-CARBOXYPROPYL-COENZYME A          ' non-polymer  91  54 M
2DA      .   '2",3"-DIDEOXYADENOSINE-5"-MONOPHOSPH' non-polymer  33  21 M
2DP      .   '3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHO' non-polymer 156  60 M
2DT      .   '3"-DEOXYTHYMIDINE-5"-MONOPHOSPHATE  ' non-polymer  33  20 M
2EP      .   '2-ETHYLPIPERIDINE                   ' non-polymer  23   8 M
2EZ      .   '2-ETHYLIMIDAZOLE                    ' non-polymer  15   7 M
2FP      .   '1,6-FRUCTOSE DIPHOSPHATE (LINEAR FOR' non-polymer  30  20 M
2FU      .   'BUT-2-ENEDIAL                       ' non-polymer  10   6 M
2GL      .   '4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALAC' D-pyranose   27  13 M
2HP      .   'DIHYDROGENPHOSPHATE ION             ' non-polymer   7   5 M
2IB      .   '2-IODOBENZYL GROUP                  ' non-polymer  14   8 M
2MA      .   '2-METHYLADENOSINE-5"-MONOPHOSPHATE  ' RNA          37  23 M
2MD      .   'MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3' non-polymer  73  47 M
2ME      .   'METHOXYETHYL                        ' non-polymer  11   4 M
2MO      .   'MOLYBDENUM (IV)OXIDE ION            ' non-polymer   3   3 M
2MZ      .   '2-METHYLIMIDAZOLE                   ' non-polymer  12   6 M
2NO      .   'NITROGEN DIOXIDE                    ' non-polymer   3   3 M
2OG      .   '2-OXO-GLUTARIC ACID                 ' non-polymer  14  10 M
2PA      .   'DIAMIDOPHOSPHATE                    ' non-polymer   9   5 M
2PE      .   'NONAETHYLENE GLYCOL                 ' non-polymer  66  28 M
2PG      .   '2-PHOSPHOGLYCERIC ACID              ' non-polymer  15  11 M
2PH      .   '[7,8-DIHYDRO-PTERIN-6-YL METHANYL]-P' non-polymer  30  22 M
2PL      .   'PHOSPHOGLYCOLIC ACID                ' non-polymer  11   9 M
2PP      .   '2-PROPYL-PENTANOIC ACID             ' non-polymer  25  10 M
2TB      .   '1,3-DIAMINO-4,5,6-TRIHYDROXY-CYCLOHE' non-polymer  27  11 M
345      .   '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer  48  28 M
35G      .   'GUANOSINE-3",5"-MONOPHOSPHATE       ' non-polymer  34  23 M
3AP      .   '3-AMINOPYRIDINE                     ' non-polymer  14   7 M
3CN      .   '3-AMINOPROPYL                       ' non-polymer  12   4 M
3CP      .   '3-CARBOXYPROPYL-COENZYME A          ' non-polymer  91  54 M
3DR      .   '1",2"-DIDEOXYRIBOFURANOSE-5"-PHOSPHA' DNA          20  11 M
3FM      .   '3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSID' D-pyranose   28  15 M
3GA      .   '3-PIPERIDYL-N-GUANIDINO-L-ALANINE   ' L-peptide    30  14 M
3HB      .   '3-HYDROXYBENZOIC ACID               ' non-polymer  15  10 M
3HP      .   '3-HYDROXYPHENYLACETATE              ' non-polymer  18  11 M
3IB      .   '3-INDOLEBUTYRIC ACID                ' non-polymer  27  15 M
3IN      .   'N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R' non-polymer 106  51 M
3MA      .   '6-AMINO-3-METHYLPURINE              ' non-polymer  19  11 M
3MB      .   '3-METHYLBENZAMIDE                   ' non-polymer  20  11 M
3MC      .   '3-METHYLCYTOSINE                    ' non-polymer  17   9 M
3MF      .   '3-O-METHYLFRUCTOSE IN LINEAR FORM   ' non-polymer  27  13 M
3MP      .   '3-METHYLPYRIDINE                    ' non-polymer  14   7 M
3MT      .   '3-METHYLTHIAZOLIUM ION              ' non-polymer  12   6 M
3PG      .   '3-PHOSPHOGLYCERIC ACID              ' non-polymer  15  11 M
3PO      .   'TRIPHOSPATE                         ' non-polymer  13  13 M
3PY      .   '3-HYDROXYPYRUVIC ACID               ' non-polymer  10   7 M
450      .   '[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA ' non-polymer  78  40 M
478      .   '3-[(4-AMINO-BENZENESULFONYL)-ISOBUT ' non-polymer  70  35 M
4AB      .   '2,4-DIAMINO-6-[2,3-DIHYDROXY-PROP-3-' non-polymer  33  17 M
4AM      .   '4-AMINO-2-DEOXY-2,3-DEHYDRO-N-NEURAM' non-polymer  37  20 M
4AN      .   '6-AMINO-BENZO[DE]ISOQUINOLINE-1,3-DI' non-polymer  24  16 M
4AP      .   '4-AMINOPYRIDINE                     ' non-polymer  14   7 M
4HP      .   '4-HYDROXYPHENYLACETATE              ' non-polymer  18  11 M
4IP      .   'INOSITOL-(1,3,4,5)-TETRAKISPHOSPHATE' non-polymer  36  28 M
4MZ      .   '4-METHYLIMIDAZOLE                   ' non-polymer  12   6 M
4NC      .   '4-NITROCATECHOL                     ' non-polymer  16  11 M
4PB      .   'N-HYDROXY-4-PHOSPHONO-BUTANAMIDE    ' non-polymer  19  11 M
4PP      .   '(2S)-(3"-AMIDINO-3-BIPHENYL)-5-(4-PY' non-polymer  52  29 M
4SC      .   '4"-THIO-2"-DEOXYCYTIDINE-5"-MONOPHOS' non-polymer  36  20 M
4SU      .   '4-THIOURIDINE-5"-MONOPHOSPHATE      ' RNA          31  20 M
4TB      .   '4-(2-THIENYL)BUTYRIC ACID           ' non-polymer  20  11 M
577      .   '4-[5-(4-FLUORO-PHENYL)-2-[4-METHANES' non-polymer  43  27 M
587      .   'C32-O-(1-METHYL-INDOL-5-YL) 18-HYDRO' non-polymer 143  67 M
5AD      .   '5"-DEOXYADENOSINE                   ' non-polymer  31  18 M
5AT      .   '5"-AMINO-5"-DEOXYTHYMIDINE          ' non-polymer  32  17 M
5CM      .   '5-METHYL-2"-DEOXY-5"-CYTIDYLIC ACID ' DNA          34  20 M
5IT      .   '5-IODO-THYMIDINE-5"-PHOSPHATE       ' DNA          30  20 M
5IU      .   '5-IODO-2"-DEOXYURIDINE-5"-MONOPHOSPH' DNA          30  20 M
5NC      .   '5-AZA-CYTIDINE-5"MONOPHOSPHATE      ' DNA          30  19 M
5PA      .   'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer  36  22 M
5PV      .   '5-PHENYLVALERIC ACID                ' non-polymer  26  13 M
638      .   '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer  92  54 M
6CT      .   'MONO-[5-HYDROXYMETHYL-2-METHYL-3-THY' non-polymer  38  21 M
6MP      .   '6-METHYLPURINE                      ' non-polymer  16  10 M
6PG      .   '6-PHOSPHOGLUCONIC ACID              ' non-polymer  27  17 M
7MQ      .   'MENAQUINONE-7 (ALTERED)             ' non-polymer 112  48 M
818      .   '18-HYDROXYASCOMYCIN                 ' non-polymer 126  57 .
846      .   '[4R--(1ALPHA,5ALPHA,7BETA)]-3-[(CYCL' non-polymer  79  43 .
858      .   'C32-O-(1-ETHYL-INDOL-5-YL)ASCOMYCIN ' non-polymer 145  67 .
8BR      .   '8-BROMO-ADENOSINE-5"-MONOPHOSPHATE  ' RNA          34  23 M
8IG      .   '8-IODO-GUANINE                      ' non-polymer  16  12 M
961      .   '3-FLUORO-4-[2-HYDROXY-2-(5,5,8,8-TET' non-polymer  54  29 M
9AD      .   '9-AMINO-(N-(2-DIMETHYLAMINO)ETHYL)AC' non-polymer  43  23 M
9DI      .   '9-DEAZAINOSINE                      ' non-polymer  32  19 M
A15      .   '3"-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE' non-polymer  44  30 M
A23      .   'ADENOSINE-5"-PHOSPHATE-2",3"-CYCLIC ' RNA          35  25 M
A2G      .   'N-ACETYL-2-DEOXY-2-AMINO-GALACTOSE  ' non-polymer  30  15 M
A2P      .   'ADENOSINE-2"-5"-DIPHOSPHATE         ' non-polymer  38  27 M
A3P      .   'ADENOSINE-3"-5"-DIPHOSPHATE         ' non-polymer  38  27 M
A70      .   '(2S)-2-[(3R)-3-BENZYL-4-N-(4-METHYLP' non-polymer 123  53 M
A76      .   'N-{1-BENZYL-(2R,3R)-2,3-DIHYDROXY-4-' non-polymer 116  58 M
A77      .   'N-{1-BENZYL-(2R,3S)-2,3-DIHYDROXY-4-' non-polymer 116  58 M
A78      .   'N-{1-BENZYL-3-HYDROXY-4-[3-METHYL-2-' non-polymer 117  57 M
A79      .   'N-{1-BENZYL-(2S,3S)-2,3-DIHYDROXY-4-' non-polymer 116  58 M
A80      .   'N-(5,5,8,8-TETRAMETHYL-5,8-DIHYDRO-N' non-polymer  48  26 M
A85      .   'N-{1-BENZYL-2,2-DIFLUORO-3,3-DIHYDRO' non-polymer 116  60 M
A88      .   '(5R,6R)-2,4-BIS-(4-HYDROXY-3-METHOXY' non-polymer  80  43 M
A9A      .   '1-(SULFOGLYCOLOYL-LEUCYL-THREONYL-VA' non-polymer 143  72 M
AAA      .   '(2-ACETYL-5-METHYLANILINO)(2,6-DIBRO' non-polymer  39  23 M
#AAB      .   '2-DEOXY-5-PHOSPHORIBOSE GROUP       ' non-polymer  21  12 M
AAC      .   'ACETYLAMINO-ACETIC ACID             ' non-polymer  14   8 M
AAH      .   '1-[N-4"-NITROBENZYL-N-4"-CARBOXYBUTY' non-polymer  39  23 .
AAN      .   '2-(4-NITROPHENYL)ACETIC ACID        ' non-polymer  19  13 M
AAP      .   'ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-' non-polymer  39  23 M
AAR      .   'ARGININEAMIDE                       ' non-polymer  27  12 M
AAS      .   '3-ACTOXYMERCURI-4-AMINOBENZENESULFON' non-polymer  26  16 .
ABC      .   'MODIFIED ACARBOSE HEXASACCHARIDE    ' non-polymer 127  64 M
ABH      .   '2(S)-AMINO-6-BORONOHEXANOIC ACID    ' L-peptide    26  13 M
ABN      .   'BENZYLAMINE                         ' non-polymer  17   8 M
ABP      .   '8-BROMOADENOSINE-5"-DIPHOSPHATE     ' non-polymer  39  28 M
ABU      .   'GAMMA-AMINO-BUTANOIC ACID           ' non-polymer  15   7 M
AC2      .   '9-HYROXYETHOXYMETHYLGUANINE         ' non-polymer  27  16 M
ACA      .   '6-AMINOHEXANOIC ACID                ' non-polymer  21   9 M
ACD      .   'ARACHIDONIC ACID                    ' non-polymer  53  22 M
ACH      .   'ACETYLCHOLINE                       ' non-polymer  26  10 M
ACI      .   '6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-E' non-polymer  25  12 M
ACM      .   'ACETAMIDE                           ' non-polymer   9   4 M
ACO      .   'ACETYL COENZYME *A                  ' non-polymer  85  51 M
ACP      .   'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLA' non-polymer  45  31 M
ACR      .   'ACARBOSE                            ' non-polymer  87  44 M
ACV      .   'L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-V' non-polymer  47  24 M
ACX      .   'ALPHA-CYCLODEXTRIN (CYCLOHEXA-AMYLOS' non-polymer 126  66 M
ADC      .   '(1"R,2"S)-9-(2-HYDROXY-3"-KETO-CYCLO' non-polymer  28  17 M
ADE      .   'ADENINE                             ' non-polymer  15  10 M
ADG      .   'O-3-AMINO-3-DEOXY-ALPHA-D-GLUCOPYRAN' non-polymer  26  12 M
ADM      .   'ADAMANTANE                          ' non-polymer  26  10 M
ADN      .   'ADENOSINE                           ' non-polymer  32  19 M
ADR      .   '2,6-DIAMINO-2,3,6-TRIDEOXY-ALPHA-D-R' non-polymer  24  10 M
ADS      .   'ADENOSINE-5'-(DITHIO)PHOSPHATE      ' non-polymer  37  23 M
ADT      .   '3"-DEOXY-3"-ACETAMIDO-THYMIDINE     ' non-polymer  37  20 M
ADU      .   '3"-DEOXY-3"-ACETAMIDO-URIDINE       ' non-polymer  35  20 M
ADW      .   'ADENOSINE-5"-DITUNGSTATE            ' non-polymer  42  27 M
AE2      .   'AETIOCHOLANOLONE                    ' non-polymer  51  21 M
AEB      .   'AERUGINOSIN 98-B                    ' non-polymer  90  45 M
AEI      .   'THREONINE-ASPARTIC ESTER            ' L-peptide    28  15 M
AEN      .   '5-(1-SULFONAPHTHYL)-ACETYLAMINO-ETHY' non-polymer  36  21 M
AET      .   'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' RNA          53  33 M
AF       .   '2-AMINOFLUORENE                     ' non-polymer  25  14 .
AF1      .   '4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-TR' D-pyranose   45  22 M
AF3      .   'ALUMINUM FLUORIDE                   ' non-polymer   4   4 M
AFA      .   'N-(1-OXO-7-METHYLOCTADIEN-2,3-4,5-YL' non-polymer  36  18 M
AFP      .   'ALPHA FRUCTOSE 1,6-DIPHOSPHATE      ' non-polymer  30  20 M
AG7      .   '4-{2-(4-FLUORO-BENZYL)-6-METHYL-5-[(' non-polymer  84  43 M
AGF      .   'O-(((1R)-((N-(PHENYL-METHOXY-CARBONY' non-polymer  55  32 M
AGL      .   '4,6-DIDEOXY-4-AMINO-ALPHA-D-GLUCOSE ' D-pyranose   24  11 M
AGM      .   '4-METHYL-ARGININE                   ' L-peptide    27  12 M
AGN      .   'PHOSPHOAMINOPHOSPHONIC ACID 3"-O-(N-' non-polymer  61  41 M
AGP      .   '2-DEOXY-2-AMINO GLUCITOL-6-PHOSPHATE' non-polymer  30  16 M
AGS      .   'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer  44  31 M
AGU      .   'AMINOGUANIDINE                      ' non-polymer  11   5 M
AH0      .   '2-(2-ACETYLAMINO-4-HYDROXY-6,8-DIOXA' D-pyranose   35  19 M
AH1      .   'AHA001                              ' non-polymer  74  40 M
AHA      .   '6-AMINO HEXANOIC ACID               ' non-polymer  21   9 M
AHB      .   'BETA-HYDROXYASPARAGINE              ' L-peptide    15   9 M
AHC      .   '4-AMINOHYDROCINNAMIC ACID           ' non-polymer  22  12 M
AHH      .   'AMINO-HYDROXYHEPTANOIC ACID         ' non-polymer  25  11 M
AHM      .   '2,5-ANHYDROMANNITOL-1,6-DIPHOSPHATE ' non-polymer  29  19 M
AHS      .   '(3-AMINO-4-CYCLOHEXYL-2-HYDROXY-BUTY' non-polymer  49  20 M
AHU      .   '1",5"-ANHYDRO-2",3"-DIDEOXY-2"-(5-IO' non-polymer  31  18 M
AHX      .   'SERYL-HYDROXAMATE-ADENOSINE MONOPHOS' non-polymer  49  30 M
AIB      .   'ALPHA-AMINOISOBUTYRIC ACID          ' non-polymer  15   7 M
AIP      .   'ANTIPAIN                            ' non-polymer  86  43 M
AIR      .   'N5-CARBOXYAMINOIMIDAZOLE RIBONUCLEOT' non-polymer  31  19 M
AJ3      .   '3-(PROP-2-ENE-1-SULFINYL)-PROPENE-1-' non-polymer  19   9 M
AKG      .   '2-OXYGLUTARIC ACID                  ' non-polymer  14  10 M
AL1      .   '3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-' non-polymer  37  23 M
AL2      .   '3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPH' non-polymer  38  24 M
AL3      .   '3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMET' non-polymer  34  22 M
AL4      .   '(R)-4-ETHYLAMINO-3,4-DIHYDRO-2-(2-ME' non-polymer  41  22 M
AL5      .   'THIOPHENE-2,5-DISULFONIC ACID 2-AMID' non-polymer  35  21 M
AL6      .   '2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E' non-polymer  35  23 M
AL7      .   '(S)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer  42  25 M
AL8      .   '(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer  42  25 M
AL9      .   'N-[(4-METHOXYPHENYL)METHYL]2,5-THIOP' non-polymer  36  22 M
ALD      .   'CARBOBENZYLOXYLEUCINYL-LEUCINYL-LEUC' non-polymer  77  34 M
ALE      .   'ADR L-EPINEPHRINE                   ' non-polymer  26  13 M
#ALG      .   'GUANIDINOBUTYRYL GROUP              ' non-polymer  19   9 M
ALL      .   'D-ALLOPYRANOSE                      ' non-polymer  24  12 M
ALM      .   '3-AMINO-BUTAN-2-ONE                 ' non-polymer  14   6 M
ALN      .   'NAPHTHALEN-2-YL-3-ALANINE           ' non-polymer  26  15 M
ALO      .   'ALLO-THREONINE                      ' L-peptide    14   7 M
ALP      .   '2-(1-CARBOXY-2-HYDROXY-ETHYL)-5,5-DI' non-polymer  29  16 M
ALR      .   'ALRESTATIN                          ' non-polymer  27  19 M
ALS      .   '2-AMINO-3-OXO-4-SULFO-BUTYRIC ACID  ' non-polymer  15  12 M
ALT      .   'THIOALANINE                         ' non-polymer  13   6 M
ALZ      .   'BENZYL                              ' non-polymer  50  24 M
AMA      .   '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  40  24 M
AMC      .   'AMINOMETHYLCYCLOHEXANE              ' non-polymer  24   8 M
AMD      .   'ASPARTYL-2"-DEOXY-ADENOSINE-5"-MONOP' non-polymer  46  29 M
AMG      .   'ALPHA-METHYL-D-GALACTOSIDE          ' D-pyranose   27  13 M
AMH      .   'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CAR' non-polymer  25  11 M
AMI      .   'ALLOSAMIZOLINE                      ' non-polymer  31  15 M
AMN      .   '9-DEOXY-9-AMINO-2-O-METHYL-5-N-ACETY' non-polymer  43  22 M
AMS      .   '3-MERCURI-4-AMINOBENZENESULFONAMIDE ' non-polymer  19  12 M
AMU      .   'N-ACETYLMURAMIC ACID                ' D-pyranose   38  20 M
AMW      .   'ADENOSINE MONOTUNGSTATE             ' non-polymer  37  23 M
AMX      .   'AMIDOCARBOXYMETHYLDETHIA COENZYME *A' non-polymer  86  51 M
AMY      .   'ANTIMYCIN                           ' non-polymer  76  38 M
ANA      .   '4-O-ACETYL-ALPHA-2-OMETHYL-5-N-ACETY' non-polymer  47  25 M
AND      .   '3-BETA-HYDROXY-5-ANDROSTEN-17-ONE   ' non-polymer  49  21 M
ANE      .   'ADENINE                             ' non-polymer  15  10 M
ANL      .   'ANILINE                             ' non-polymer  14   7 M
ANO      .   '5-BETA-ANDROSTANE-3,17-DIONE        ' non-polymer  49  21 M
ANP      .   'PHOSPHOAMINOPHOSPHONIC ACID-ADENYLAT' non-polymer  44  31 M
ANS      .   '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer  29  17 M
ANT      .   'ANTHRAMYCIN                         ' non-polymer  40  23 M
AOP      .   'PENTYLOXYAMINO-ACETALDEHYDE         ' non-polymer  25  10 M
AP       .   'N-1-AMINOPYRENE                     ' non-polymer  28  17 M
AP1      .   '3-[3-(3,4-DIMETHOXY-PHENYL)-1-(1-{1 ' non-polymer  96  50 M
AP2      .   'PHOSPHOMETHYLPHOSPHONIC ACID ADENOSY' non-polymer  41  27 M
AP3      .   '2-(1-CARBOXY-2-HYDROXY-2-METHYL-PROP' non-polymer  35  18 M
APA      .   'AMIDO PHENYL PYRUVIC ACID           ' non-polymer  24  15 M
APB      .   'M-AMINOPHENYLBORONIC ACID           ' non-polymer  18  10 M
APC      .   'DIPHOSPHOMETHYLPHOSPHONIC ACID ADENO' non-polymer  45  31 M
APE      .   'MODIFIED PHENYLALANINE              ' non-polymer  24  13 M
APF      .   '1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL' non-polymer  30  18 M
APG      .   'ATROLACTIC ACID (2-PHENYL-LACTIC ACI' non-polymer  21  12 M
APH      .   'P-AMIDINOPHENYL-3-ALANINE           ' L-peptide    25  14 M
API      .   '2,6-DIAMINOPIMELIC ACID             ' non-polymer  25  13 M
APM      .   'M-AMIDINOPHENYL-3-ALANINE           ' non-polymer  25  14 M
APN      .   '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer  36  21 M
APP      .   '1-ACETYL-2-CARBOXYPIPERIDINE        ' non-polymer  24  12 M
APR      .   'ADENOSINE-5-DIPHOSPHORIBOSE         ' non-polymer  57  36 M
APT      .   '2-AMINO-6-[(4-CARBOXY-PHENYLAMINO)-M' non-polymer  35  23 M
APU      .   'ADENYLYL-3"-5"-PHOSPHO-URIDINE-3"-MO' non-polymer  65  43 M
APY      .   '2-AMINOMETHYL-PYRIDINE              ' non-polymer  16   8 M
AQS      .   'N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINO' non-polymer  53  28 M
AR1      .   '(2-{[4-({4-[(4-FORMYLAMINO-1-METHYL-' non-polymer  63  35 M
ARA      .   'ALPHA-L-ARABINOSE                   ' D-pyranose   20  10 M
ARC      .   '3,7,11,15-TETRAMETHYL-HEXADECAN-1-OL' non-polymer  63  21 M
ARI      .   '[O4]-ACETOXY-2,3-DIDEOXYFUCOSE      ' non-polymer  26  12 M
ARM      .   'DEOXY-METHYL-ARGININE               ' non-polymer  27  12 M
#ARN      .   '1-IMINO-5-PENTANONE                 ' non-polymer  16   7 M
ARQ      .   'BENZOYLAMINO-BENZYL-METHYL-[2-HYDROX' non-polymer  75  37 M
AS1      .   'NAG(A)-NAG(B)-GLC(C)-GLC(D)-GLC(G)  ' non-polymer 119  61 M
AS2      .   'NAG(A)-NAG(B)-GLC(C)=GLC(D)-GLC(E)-G' non-polymer 182  94 M
ASC      .   'ASCORBIC ACID                       ' non-polymer  20  12 M
ASE      .   'N-ACETYL SEROTONIN                  ' non-polymer  30  16 M
ASG      .   '2-DEOXY-2-ACETAMIDO-BETA-D-GALACTOSE' D-pyranose   33  19 M
ASK      .   'DEHYDROXYMETHYLASPARTIC ACID        ' non-polymer  16   9 M
ASL      .   'ASPARTIC ACID-4-CARBOXYETHYL ESTER  ' L-peptide    21  13 M
ASM      .   'ASPARTIC ACID-4-CARBOXYMETHYL ESTER ' L-peptide    18  12 M
ASO      .   '1,5-ANHYDROSORBITOL                 ' D-pyranose   23  11 M
ASQ      .   'PHOSPHOASPARTATE                    ' L-peptide    16  12 M
#ASX      .   'ASP/ASN AMBIGUOUS                   ' L-peptide     9   8 M
ATC      .   '9-(N,N-DIMETHYLGLYCYLAMIDO)-6-DEOXY-' non-polymer  67  37 .
ATF      .   'PHOSPHODIFLUOROMETHYLPHOSPHONIC ACID' non-polymer  45  33 M
ATG      .   'PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE' non-polymer  44  31 M
ATH      .   '4-HYDROXY-ACONITATE ION             ' non-polymer  16  13 M
ATM      .   '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-MONOPH' non-polymer  35  23 M
ATR      .   '2"-MONOPHOSPHOADENOSINE-5"-DIPHOSPHA' non-polymer  42  31 M
ATT      .   '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer  37  22 M
ATZ      .   '2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMI' non-polymer  28  14 M
AUC      .   'GOLD (I) CYANIDE ION                ' non-polymer   5   5 M
AUR      .   'AUROVERTIN B                        ' non-polymer  65  33 .
AXP      .   '4-ACETAMIDO-2,4-DIDEXOY-D-GLYCERO-BE' non-polymer  39  21 M
AYA      .   'N-ACETYLALANINE                     ' non-polymer  17   8 M
AZA      .   '8-AZAXANTHINE                       ' non-polymer  14  11 M
AZD      .   '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-DIPHOS' non-polymer  39  27 M
AZE      .   'ALL-TRANS AXEROPHTHENE              ' non-polymer  50  20 M
AZL      .   '1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINO' non-polymer  63  30 M
AZT      .   '3"-AZIDO-3"-DEOXYTHYMIDINE-5"-TRIPHO' non-polymer  43  31 M
B3I      .   '2,3,5-TRIIODOBENZOIC ACID           ' non-polymer  15  12 M
B3P      .   '2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-' non-polymer  45  19 M
B7G      .   'HEPTYL-BETA-D-GLUCOPYRANOSIDE       ' D-pyranose   45  19 M
BA1      .   'BALANOL                             ' non-polymer  65  40 M
BAA      .   '(TERT-BUTYLOXYCARBONYL)-ALANYL-ALANY' non-polymer  39  18 M
BAB      .   'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer  41  25 M
BAC      .   'N-(4-IODO-BENZYL)-FORMAMIDE         ' non-polymer  19  11 M
BAF      .   '(TERT-BUTYLOXYCARBONYL)-ALANYL-AMINO' non-polymer  39  18 M
BAO      .   'BIS(5-AMIDINO-2-BENZIMIDAZOLYL)METHA' non-polymer  40  26 M
BAP      .   '1,2,3-TRIHYDROXY-1,2,3,4-TETRAHYDROB' non-polymer  39  23 M
BAR      .   '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer  26  16 .
BAT      .   '4-(N-HYDROXYAMINO)-2R-ISOBUTYL-2S-(2' non-polymer  63  32 M
BAY      .   'N-(1-BENZYL-2,3-DIHYDROXY-4-{3-METHY' non-polymer 162  80 M
BAZ      .   'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANE' non-polymer  42  26 M
BBA      .   '2,7-BIS-(4-AMIDINOBENZYLIDENE)-CYCLO' non-polymer  56  28 M
BCA      .   '4-HYDROXYBENZOYL COENZYME A         ' non-polymer  93  57 M
BCB      .   'BACTERIOCHLOROPHYLL B               ' non-polymer 138  66 M
BCC      .   '6-AMINO-6-BENZYL-5-OXO-OCTAHYDRO-IND' non-polymer  40  20 .
BCD      .   'BETA-CYCLODEXTRIN                   ' non-polymer 147  77 M
BCN      .   'BICINE                              ' non-polymer  23  11 M
BCS      .   'BENZYLCYSTEINE                      ' L-peptide    24  13 M
BCY      .   'CARBOXYAMINO[4.3.0]BICYCLO1,6-DIAZAN' non-polymer  29  14 M
BDA      .   '4-METHYLBENZYL-N-BIS[DAUNOMYCIN]    ' non-polymer 148  84 M
BDG      .   'O-2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GL' D-pyranose   26  12 M
BDK      .   '2-[5-AMINO-6-OXO-2-(2-THIENYL)-1,6-D' non-polymer  67  37 M
BDM      .   'BRODIMOPRIM-4,6-DICARBOXYLATE       ' non-polymer  55  31 M
BDN      .   'BENZAMIDINE                         ' non-polymer  17   9 M
BDR      .   'BETA-D-RIBOFURANOSYL                ' non-polymer  20  10 M
BE2      .   '2-AMINOBENZOIC ACID                 ' non-polymer  16  10 M
BEA      .   '5-METHYL-1,2,4-TRIAZOLO[3,4-B]BENZOT' non-polymer  21  13 .
BEF      .   'BERYLLIUM TRIFLUORIDE ION           ' non-polymer   4   4 M
BEO      .   'BUTENOIC ACID                       ' non-polymer  11   6 M
BET      .   'TRIMETHYL GLYCINE                   ' non-polymer  19   8 M
BF2      .   'BERYLLIUM DIFLUORIDE                ' non-polymer   3   3 M
BFP      .   'BETA FRUCTOSE 1,6-DIPHOSPHATE       ' non-polymer  30  20 M
BFS      .   'N-[1-(4-BROMOPHENYL)ETHYL]-5-FLUORO ' non-polymer  33  20 M
BGF      .   '2,5-BIS(4-GUANYLPHENYL)FURAN        ' non-polymer  41  23 M
BGL      .   'B-2-OCTYLGLUCOSIDE                  ' D-pyranose   48  20 M
BGP      .   'BETA-GALACTOSE-6-PHOSPHATE          ' D-pyranose   27  16 M
BH4      .   'TETRAHYDROBIOPTERI                  ' non-polymer  32  17 M
BHA      .   '2-HYDROXY-4-AMINOBENZOIC ACID       ' non-polymer  17  11 M
BHC      .   'BENZENE HEXACARBOXYLIC ACID         ' non-polymer  24  24 M
BHD      .   'BETA-HYDROXYASPARTIC ACID           ' L-peptide    13   9 M
BHO      .   'BENZHYDROXAMIC ACID                 ' non-polymer  17  10 M
BIC      .   '3-AMINO-3-BENZYL-9-CARBOXAMIDE[4.3.0' non-polymer  39  20 M
BIN      .   '2,3-DICARBOXY-4-(2-CHLORO-PHENYL)-1-' non-polymer  47  28 M
BIO      .   'BIOPTERIN                           ' non-polymer  28  17 M
BIP      .   '2-BENZYL-3-IODOPROPANOIC ACID       ' non-polymer  23  13 M
BIS      .   '1,1,5,5-TETRAFLUOROPHOSPHOPENTYLPHOS' non-polymer  57  39 M
BIZ      .   'BIZELESIN                           ' non-polymer  94  56 M
BLA      .   'BILIVERDINE IX ALPHA                ' non-polymer  75  43 M
BLG      .   '4-O-(4-O-SULFONYL-N-ACETYLGLUCOSAMIN' D-pyranose   63  35 M
BLV      .   'BILIVERDIN IX GAMMA CHROMOPHORE     ' non-polymer  75  43 M
BM2      .   '-2-[(2-NAPHTHALENYLSUL              ' non-polymer  67  35 M
BM9      .   '[S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[' non-polymer  71  37 M
BMA      .   'BETA-D-MANNOSE                      ' D-pyranose   24  12 M
BMD      .   'BUTYRAMIDE                          ' non-polymer  15   6 M
BNA      .   'BIS-(NAPHTHYL-1-METHYL) ACETIC ACID ' non-polymer  45  26 .
BNG      .   'B-NONYLGLUCOSIDE                    ' D-pyranose   51  21 M
BNN      .   'ACETYL-P-AMIDINOPHENYLALANINE       ' non-polymer  29  17 M
BNO      .   'NORLEUCINE BORONIC ACID             ' non-polymer  23   9 M
BNS      .   '4-SULFONYLBENZENE GROUP             ' non-polymer  14   9 M
BO3      .   'BORIC ACID                          ' non-polymer   7   4 M
BO4      .   'BORATE ION                          ' non-polymer   9   5 M
BOG      .   'B-OCTYLGLUCOSIDE                    ' D-pyranose   48  20 M
BOT      .   'BENZOTHIAZOLE                       ' non-polymer  14   9 M
BOZ      .   'BIS(5-AMIDINO-BENZIMIDAZOLYL)METHANO' non-polymer  45  27 M
BP       .   '(-)-7S,8R,9R-TRIHYDROXY-7,8,9,10-TET' non-polymer  39  23 M
BPB      .   'BACTERIOPHEOPHYTIN B                ' non-polymer 141  65 M
BPG      .   '9-(4-HYDROXYBUTYL)-N2-PHENYLGUANINE ' non-polymer  39  22 M
BPM      .   '4-PHOSPHONOOXY-PHENYL-METHYL-[4-PHOS' non-polymer  33  23 M
BPN      .   'PARANITROBENZYL ALCOHOL             ' non-polymer  18  11 M
BPP      .   '(4-BENZYL-PIPERIDIN-1-YL)-(5-AMIDINO' non-polymer  51  27 M
BPT      .   'BIS(TRANS-PLATINUM ETHYLENEDIAMINE D' non-polymer  38  14 M
BRB      .   'PARA-BROMOBENZYL ALCOHOL            ' non-polymer  16   9 M
BRC      .   '12-BROMODODECANOIC ACID             ' non-polymer  37  15 M
BRI      .   '(O4)-METHYL-2-DEOXYFUCOSE           ' non-polymer  25  11 M
BRL      .   '5-[[4-[2-(METHYL-2-PYRIDINYLAMINO)ET' non-polymer  44  25 M
BRM      .   '2-BROMOACETYL GROUP                 ' non-polymer   7   5 M
BRN      .   'BERENIL                             ' non-polymer  36  21 M
BRU      .   '5-BROMO-2"-DEOXYURIDINE-5"-MONOPHOSP' DNA          30  20 M
BSP      .   '[6-HYDROXYBENZE                     ' non-polymer  44  36 M
BTA      .   '4-DEMETHYL-LEUCINE                  ' L-peptide    16   7 M
BTB      .   '2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HY' non-polymer  33  14 M
BTC      .   'CYSTEINE                            ' L-peptide    11   6 M
BTD      .   '5-BROMOTHIENYLDEOXYURIDINE          ' non-polymer  35  22 M
BTP      .   '2-THIOMETHYL-3-PHENYLPROPANOIC ACID ' non-polymer  24  13 M
BTR      .   '6-BROMO-TRYPTOPHAN                  ' L-peptide    24  15 M
BU1      .   '1,4-BUTANEDIOL                      ' non-polymer  16   6 M
BUA      .   'BUTANOIC ACID                       ' non-polymer  13   6 M
BUB      .   '1-BUTANE BORONIC ACID               ' non-polymer  18   7 M
BUC      .   'S,S-BUTYLTHIOCYSTEINE               ' L-peptide    24  11 M
BUL      .   'BULGECIN A                          ' non-polymer  62  35 M
BUQ      .   '4-HYDROXY-2-BUTANONE                ' non-polymer  14   6 M
BUT      .   'BUTYL GROUP                         ' non-polymer  13   4 M
BVD      .   '5-BROMOVINYLDEOXYURIDINE            ' non-polymer  32  19 M
BX3      .   '(+)-2-[4-[(-1-ACETIMIDOYL-4-PIPERIDI' non-polymer  64  34 M
BZ1      .   '(+)-4-ETHYLAMINO-3,4-DIHYDRO-2-(METH' non-polymer  44  23 M
BZA      .   '1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHR' non-polymer  37  21 M
BZB      .   'BENZO[B]THIOPHENE-2-BORONIC ACID    ' non-polymer  19  12 M
BZF      .   'BENZOFURAN                          ' non-polymer  15   9 M
BZI      .   'BENZIMIDAZOLE                       ' non-polymer  15   9 M
BZO      .   'CARBOBENZOXY GROUP                  ' non-polymer  17  10 M
BZP      .   'N1-CARBOXYPIPERAZINE                ' non-polymer  18   9 M
BZS      .   'L-BENZYLSUCCINIC ACID               ' non-polymer  25  15 M
C20      .   'ACETYL-NH-VAL-CYCLOHEXYL-CH2[NCH2CHO' non-polymer  92  41 M
C2F      .   '5-METHYLENE-5,6,7,8-TETRAHYDROFOLIC ' non-polymer  56  33 M
C2P      .   'CYTIDINE-2'-MONOPHOSPHATE           ' non-polymer  33  21 M
C3P      .   'CYTIDINE-3'-MONOPHOSPHATE           ' non-polymer  33  21 M
C3X      .   '2,3-EPOXYPROPYL-BETA-D-XYLOSIDE     ' D-pyranose   28  14 .
C4X      .   '3,4-EPOXYBUTYL-BETA-D-XYLOSIDE      ' D-pyranose   31  15 .
C5C      .   'S-CYCLOPENTYL THIOCYSTEINE          ' L-peptide    24  12 M
C5P      .   'CYTIDINE-5"-MONOPHOSPHATE           ' RNA          32  20 M
C5X      .   '4,5-EPOXYPENTYL-BETA-D-XYLOSIDE     ' D-pyranose   34  16 .
C60      .   '[[[3-(2-METHYL-PROPANE-2-SULFONYL)-1' non-polymer 112  51 M
C6C      .   'S-CYCLOHEXYL THIOCYSTEINE           ' L-peptide    27  13 M
C78      .   '[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLCA' non-polymer  86  46 M
CAA      .   'ACETOACETYL-COENZYME A              ' non-polymer  90  54 M
CAB      .   '4-CARBOXY-4-AMINOBUTANAL            ' non-polymer  17   9 M
CAG      .   'PHOSPHONO-1-[2-NITROPHENYL]ETHYL-PHO' non-polymer  63  43 M
CAH      .   '5-EXO-HYDROXYCAMPHOR                ' non-polymer  28  12 M
CAL      .   '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer  50  20 M
CAN      .   'CANALINE                            ' L-peptide    16   8 M
CAO      .   'OXIDIZED COENZYME A                 ' non-polymer  81  49 M
CAR      .   'ARABINOSE-5"-PHOSPHAT               ' RNA          32  20 M
CAS      .   'S-(DIMETHYLARSENIC)CYSTEINE         ' L-peptide    19   9 M
CAT      .   'DODECANE-TRIMETHYLAMINE             ' non-polymer  50  16 M
CAV      .   '5-AMINO-6-CYCLOHEXYL-3,4-DIHYDROXY-2' non-polymer  48  20 M
CAY      .   'CARBOXYMETHYLENECYSTEINE            ' L-peptide    17  10 M
CBA      .   '(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer  40  26 M
CBD      .   'CIBACRON BLUE                       ' non-polymer  68  51 M
CBG      .   'DIMETHYLENE CARBONYL GROUP          ' non-polymer   8   4 M
CBI      .   'CELLOBIOSE                          ' D-pyranose   45  23 M
CBL      .   'CHLORAMBUCIL                        ' non-polymer  37  19 M
CBM      .   'CARBOXYMETHYL GROUP                 ' non-polymer   7   4 M
CBO      .   'CARBENOXOLONE                       ' non-polymer  89  41 .
CBS      .   'DI(N-ACETYL-D-GLUCOSAMINE)          ' non-polymer  57  29 M
CCH      .   '[7-ETHENYL-12-FORMYL-3,8,13,17-TERTR' non-polymer  71  43 M
CCI      .   'CALICHEAMICIN GAMMA-1-I             ' non-polymer 120  59 M
CCM      .   '1-METHYL-1-CARBOXY-CYCLOPENTANE     ' non-polymer  20   9 M
CCN      .   'ACETONITRILE                        ' non-polymer   6   3 M
CCP      .   'BUTYLPHOSPHONATE                    ' non-polymer  17   8 M
CCS      .   'CARBOXYMETHYLATED CYSTEINE          ' L-peptide    16  10 M
CCY      .   '2-(1-AMINO-2-MERCAPTO-ETHYL)-5-(4-HY' non-polymer  40  22 M
CD1      .   'CADMIUM ION, 1 WATER COORDINATED    ' non-polymer   4   2 M
CDE      .   '1,2-DIMETHYL-PROPYLAMINE            ' non-polymer  19   6 M
CDL      .   'CARDIOLIPIN                         ' non-polymer 256 100 M
CDP      .   'CYTIDINE-5"-DIPHOSPHATE             ' non-polymer  37  25 M
CDR      .   '2,3-DIDEOXYFUCOSE                   ' non-polymer  21   9 M
CE9      .   'DODECYL NONA ETHYLENE GLYCOL ETHER  ' non-polymer 102  40 M
CEA      .   'S-HYDROXY-CYSTEINE                  ' L-peptide    12   7 M
CEB      .   '2-CHLORO-4-ETHYLAMINO-6-(S(-)-2"-CYA' non-polymer  32  17 M
CEC      .   'CHLOROETHYLCARBAMOYL GROUP          ' non-polymer  11   6 M
CEF      .   'CEFOTAXIME GROUP                    ' non-polymer  46  30 M
CEM      .   'N-(1-CARBOXY-2-HYDROXY-4-OXO-BUTYL)-' non-polymer  24  14 M
CEP      .   'CEPHALOTHIN GROUP                   ' non-polymer  41  26 M
CER      .   '(2S, 3R)-3-HYDROXY-4-OXO-7,10-TRANS,' non-polymer  35  16 M
CET      .   '2-CHLORO-4-ETHYLAMINO-6-(R(+)-2"-CYA' non-polymer  32  17 M
CFO      .   'CHLORO DIIRON-OXO MOIETY            ' non-polymer   4   4 M
CGP      .   '2"-DEOXYCYTIDINE-2"-DEOXYGUANOSINE-3' non-polymer  62  38 M
CGS      .   'N-HYDROXY-2(R)-[[(4-METHOXYPHENYL)SU' non-polymer  50  27 M
CH       .   'CYTIDINE-5"-MONOPHOSPHAT            ' RNA          33  20 M
CHA      .   '1-HYDROXY-2-AMINO-3-CYCLOHEXYLPROPAN' non-polymer  30  11 M
CHB      .   '3-CHLORO-4-HYDROXYBENZOIC ACID      ' non-polymer  15  11 M
CHF      .   'CYCLOHEXYLFLUOROSTATONE             ' non-polymer  36  18 M
CHG      .   'CYCLOHEXYL-GLYCINE                  ' non-polymer  25  11 M
CHI      .   '[1-(4-FLUOROBENZYL)-2-(4-HYDROXYPIPE' non-polymer  54  31 M
CHO      .   'GLYCOCHENODEOXYCHOLIC ACID          ' non-polymer  74  32 M
CHP      .   '3-CHLORO-4-HYDROXYPHENYLGLYCINE     ' L-peptide    17  12 M
CHR      .   'NEOCARZINOSTATIN-CHROMOPHORE        ' non-polymer  81  48 M
CHS      .   '4-AMINO-5-CYCLOHEXYL-3-HYDROXY-PENTA' non-polymer  35  15 M
CHX      .   'CYCLOHEXANE                         ' non-polymer  18   6 M
CIC      .   'CITRYL-THIOETHER-COENZYME *A        ' non-polymer  97  59 M
CIN      .   '4-CARBOXYCINNAMIC ACID              ' non-polymer  20  14 M
CIP      .   'INOSITOL-2-METHYLENE-1,2-CYCLIC-MONO' non-polymer  27  15 M
CIR      .   'CITRULLINE                          ' non-polymer  24  12 M
CKI      .   'N-(2-AMINOETHYL)-5-CHLOROISOQUINOLIN' non-polymer  30  18 M
CLA      .   'CHLOROPHYLL A                       ' non-polymer 137  65 M
CLB      .   'D-PARA-CHLOROPHENYL-1-ACETAMIDOBORON' L-peptide    37  22 M
CLD      .   'D-PARA-CHLOROPHENYL-1-ACTEAMIDOBORON' L-peptide    37  22 M
CLL      .   'CHOLESTERYL LINOLEATE               ' non-polymer 123  47 M
CLM      .   'CHLORAMPHENICOL                     ' non-polymer  32  20 M
CLN      .   'SULFUR SUBSTITUTED PROTOPORPHYRIN IX' non-polymer  74  44 .
CLP      .   'FE-S CLUSTER                        ' non-polymer  16  16 M
CLQ      .   'N4-(7-CHLORO-QUINOLIN-4-YL)-N1,N1-DI' non-polymer  48  22 M
CLT      .   '4-PHENYL-BUTANOIC ACID              ' non-polymer  23  12 M
CLX      .   'TRI-CHLORO-ACETALDEHYDE             ' non-polymer   7   6 M
CM       .   'CARBOXYMETHYL GROUP BOUND TO CYS B 1' non-polymer   7   4 M
CMC      .   'CARBOXYMETHYL COENZYME *A           ' non-polymer  85  52 M
CMD      .   '3"-DESAMINO-3"-(3-CYANO-4-MORPHOLINY' non-polymer  80  46 M
CME      .   'S,S-(2-HYDROXYETHYL)THIOCYSTEINE    ' L-peptide    19  10 M
CMS      .   'CARBAMOYL SARCOSINE                 ' non-polymer  16   9 M
CMT      .   'O-METHYLCYSTEINE                    ' non-polymer  15   7 M
CMX      .   'CARBOXYMETHYLDETHIA COENZYME *A     ' non-polymer  84  51 M
CN       .   'CYANIDE GROUP                       ' non-polymer   2   2 M
CNA      .   'CARBA-NICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer  72  44 M
CND      .   '5-BETA-D-RIBOFURANOSYLNICOTINAMIDE A' non-polymer  70  44 M
CNM      .   'ACETAMIDE                           ' non-polymer   9   4 M
CNP      .   '2-PROPENYL-N-ACETYL-NEURAMIC ACID   ' non-polymer  45  23 M
CO8      .   'OCTANOYL-COENZYME A                 ' non-polymer 103  57 M
COB      .   'CO-METHYLCOBALAMIN                  ' non-polymer 182  92 M
COD      .   'DEPHOSPHO COENZYME A                ' non-polymer  77  44 M
COE      .   'FURO[2,3D]PYRIMIDINE ANTIFOLATE     ' non-polymer  52  32 M
COF      .   'TRIFLUOROACETONYL COENZYME A        ' non-polymer  88  55 M
COH      .   'PROTOPORPHYRIN IX CONTAINING CO     ' non-polymer  73  43 .
COI      .   '2-OXO-4-METHYLPENTANOIC ACID        ' non-polymer  18   9 M
COM_COM  .   '1-THIOETHANESULFONIC ACID           ' non-polymer  12   7 M
COP      .   'N-(4-CARBOXY-4-{4-[(2,4-DIAMINO-PTER' non-polymer  67  42 M
COR      .   '2,4-DIAMINO-1,5-DIPHENYL-3-HYDROXYPE' non-polymer  42  20 M
COS      .   'COENZYME A PERSULFIDE               ' non-polymer  81  49 M
COT      .   'COA-S-ACETYL TRYPTAMINE             ' non-polymer 107  63 M
CPA      .   '2"-DEOXYCYTIDINE-2"-DEOXYADENOSINE-3' non-polymer  61  37 M
CPC      .   '2-METHYL-1-METHYLAMINO-CYCLOPROPANE ' L-peptide    19   8 M
CPD      .   '[1-(3-DIMETHYLAMINO-PROPYL)-3-ETHYL-' non-polymer  84  48 M
CPG      .   'GUANOSINE-5"-PHOSPHATE              ' non-polymer  36  24 M
CPH      .   '1,8-DIHYDROXY-7-METHYL-3-(1,3,4-TRIH' non-polymer  52  28 M
CPI      .   '6-CARBOXYPIPERIDINE                 ' non-polymer  19   9 M
CPM      .   'S-(2-CARBOXY-3-PHENYLPROPYL)THIODIIM' non-polymer  31  16 M
CPN      .   '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer  34  19 M
CPP      .   '2-CYCLOPROPYLMETHYLENEPROPANAL      ' non-polymer  20   8 M
CPR      .   '5"-MONOPHOSPHAT                     ' RNA          33  22 M
CPS      .   '3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMINO' non-polymer 100  42 M
CPT      .   'CIS-PLATINUM-(NH3)2                 ' non-polymer   9   3 M
CPU      .   'N-CYCLOHEXYL-N"-(PROPYL)PHENYL UREA ' non-polymer  43  19 M
CPV      .   '5-AMINO-6-CYCLOHEXYL-4-HYDROXY-2-ISO' non-polymer  47  19 M
CRB      .   '[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-(' non-polymer  29  17 M
CRH      .   '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer  52  28 M
CRO      .   '[2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-H' non-polymer  39  22 M
CRP      .   '((1RS,3SR)-2,2-DICHLORO-N-[(R)-1-(4-' non-polymer  38  20 M
CRS      .   'M-CRESOL                            ' non-polymer  16   8 M
CRT      .   'SPIRILLOXANTHIN                     ' non-polymer 104  44 M
CRY      .   'PROPANE-1,2,3-TRIOL                 ' non-polymer  14   6 M
CSB      .   'CYS BOUND TO LEAD ION               ' L-peptide    11   7 M
CSD      .   '3-SULFINOALANINE                    ' L-peptide    13   8 M
CSE      .   'SELENOCYSTEINE                      ' L-peptide    11   6 M
CSP      .   'S-PHOSPHOCYSTEINE                   ' L-peptide    14  10 M
CSS      .   'S-MERCAPTOCYSTEINE                  ' L-peptide    12   7 M
CST      .   '[[PHENYLALANINE-CARBONYL-AMINO-2-(2-' non-polymer  84  45 M
CSW      .   'CYSTEINE-S-DIOXIDE                  ' L-peptide    13   8 M
CSX      .   'S-OXY CYSTEINE                      ' L-peptide    12   7 M
CSY      .   '[4-(4-HYDROXY-BENZYL)-2-(2-HYDROXY-1' non-polymer  40  22 M
CTA      .   'CYCLOTHEONAMIDE A                   ' non-polymer  98  53 M
CTC      .   '7-CHLOROTETRACYCLINE                ' non-polymer  56  33 M
CTD      .   '3-DEAZACYTIDINE                     ' non-polymer  31  17 M
CTH      .   '4-CHLOROTHREONINE                   ' L-peptide    14   8 M
CTO      .   'TRIACETYLCHITOTRIOSE                ' non-polymer  84  43 M
CTR      .   'CELLOTRIOSE                         ' non-polymer  66  34 M
CUA      .   'DINUCLEAR COPPER ION                ' non-polymer   2   2 M
CUC      .   'CYCLOHEXYLGLYCYL                    ' non-polymer  23  10 M
CUL      .   'COPPER (II) CHLORIDE                ' non-polymer   3   3 M
CXF      .   'CYCLOHEXYLFORMAMIDE                 ' non-polymer  22   9 M
CXL      .   'CYCLOHEXANOL                        ' non-polymer  19   7 M
CXP      .   'CYCLOHEXANE PROPIONIC ACID          ' non-polymer  26  11 M
CXS      .   '3-CYCLOHEXYL-1-PROPYLSULFONIC ACID  ' non-polymer  32  14 M
CYB      .   'PHYCOCYANOBILIN                     ' non-polymer  79  43 M
CYC      .   'PHYCOCYANOBILIN                     ' non-polymer  79  43 M
CYF      .   '5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFA' non-polymer  58  36 M
CYG      .   '2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANY' L-peptide    26  15 M
CYH      .   'CYCLOHEXANONE                       ' non-polymer  17   7 M
CYL      .   '3-AMINO-5-HYDROXYMETHYL-CYCLOHEXANE-' non-polymer  26  11 M
CYM      .   'S-METHYLCYSTEINE                    ' L-peptide    14   7 M
CYP      .   '9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,1' non-polymer  60  35 M
CYY      .   '2-DEOXYSTREPTAMINE                  ' non-polymer  25  11 M
D12      .   'DODECANE                            ' non-polymer  38  12 M
D13      .   '4-[5-(3-IODO-PHENYL)-2-(4-METHANESUL' non-polymer  43  27 M
D16      .   'TOMUDEX (ZD1694)                    ' non-polymer  52  32 M
D18      .   '2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHY' non-polymer  61  29 M
D19      .   '2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETH' non-polymer  57  29 M
D1P      .   '2"-DEOXY-RIBOFURANOSE-5"-PHOSPHATE  ' DNA          21  12 M
D24      .   '2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YL' non-polymer  61  33 M
D3       .   '1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(' DNA          51  31 M
D6G      .   '2-DEOXY-GLUCOSE-6-PHOSPHATE         ' D-pyranose   26  15 M
DA3      .   '(2S,5",S)-2-AMINO-3-(3-CARBOXY-2-ISO' non-polymer  22  14 M
DA6      .   '6-BROMO-9-AMINO-N-ETHYL(DIAMINOMETHY' non-polymer  45  24 M
DAB      .   '2,4-DIAMINOBUTYRIC ACID             ' L-peptide    15   7 M
DAC      .   '2-DECENOYL N-ACETYL CYSTEAMINE      ' non-polymer  43  18 M
DAD      .   '2",3"-DIDEOXYADENOSINE-5"-TRIPHOSPHA' non-polymer  41  29 M
DAE      .   'O,P-DINITROPHENYL AMINOETHYLDIPHOSPH' non-polymer  36  28 M
DAF      .   '1,4-DEOXY-4-((5-HYDROXYMETHYL-2,3,4-' D-pyranose   44  21 M
DAG      .   '4,6-DIDEOXY-4-AMINO-BETA-D-GLUCOPYRA' D-pyranose   24  11 M
DAH      .   '3,4-DIHYDROXYPHENYLALANINE          ' non-polymer  24  14 M
DAO      .   'LAURIC ACID                         ' non-polymer  37  14 M
DAP      .   '6-AMIDINE-2-(4-AMIDINO-PHENYL)INDOLE' non-polymer  36  21 M
DAQ      .   'O,P-DINITROPHENYL AMINOPROPYLDIPHOSP' non-polymer  39  29 M
DAR      .   'D-ARGININE                          ' D-peptide    24  11 M
DAS      .   'D-ASPARTIC ACID                     ' D-peptide    12   8 M
DAV      .   'DELTA-AMINO VALERIC ACID            ' non-polymer  19   8 M
DBA      .   '(2,6-DIMETHYL-PHENOXY)-ACETIC ACID  ' non-polymer  24  13 M
DBG      .   'ACID-GUANYLATE                      ' non-polymer  71  47 M
DBV      .   '15,16-DIHYDROBILIVERDIN             ' non-polymer  77  43 M
DBY      .   '3,5 DIBROMOTYROSINE                 ' L-peptide    21  14 M
DCA      .   'DESULFO-COENZYME A                  ' non-polymer  79  47 M
DCB      .   '2,4-DINITROPHENYL-2-DEOXY-2-FLUORO-B' non-polymer  58  35 M
DCF      .   '2"-DEOXYCOFORMYCIN                  ' non-polymer  35  19 .
DCG      .   '2"-DEOXY-GUANOSINE-5"-MONOPHOSPHATE ' DNA          34  22 M
DCH      .   '3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-' non-polymer  63  32 M
DCI      .   '2-METHYL-BUTYLAMINE                 ' non-polymer  19   6 M
DCM      .   '2"-DEOXYCYTIDINE-5"-MONOPHOSPHATE   ' DNA          31  19 M
DCP      .   '2"-DEOXYCYTIDINE-5"-TRIPHOSPHATE    ' non-polymer  40  28 M
DCS      .   'D-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer  37  22 M
DCY      .   'D-CYSTEINE                          ' D-peptide    11   6 M
DDA      .   '2,6-DIDEOXY-BETA-D-GLUCOSE          ' D-pyranose   22  10 M
DDB      .   '3-METHYL-2,6-DIDEOXY-BETA-D-ALLOPYRA' D-pyranose   25  11 M
DDG      .   '2",3"-DIDEOXY-GUANOSINE-5"-MONOPHOSP' non-polymer  34  22 M
DDH      .   '[7,12-DEACETYL-3,8,13,17-TETRAMETHYL' non-polymer  75  45 M
DDL      .   '2,6-DIDEOXY-BETA-D-GALACTOSE        ' D-pyranose   22  10 M
DDU      .   '2"-5'DIDEOXYURIDINE                 ' non-polymer  27  15 M
DEB      .   '6-DEOXYERYTHRONOLIDE B              ' non-polymer  65  27 M
DEC      .   'SEBACIC ACID                        ' non-polymer  30  14 M
DEN      .   'INDENE                              ' non-polymer  17   9 M
DEP      .   'DIETHYLPHOSPHONO GROUP              ' non-polymer  18   8 M
DES      .   'DIETHYLSTILBESTROL                  ' non-polymer  40  20 M
DET      .   'UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE   ' non-polymer  44  15 M
DFI      .   '2,2-DIFLUOROSTATINE                 ' non-polymer  28  14 M
DFP      .   'DIISOPROPYLPHOSPHONO GROUP          ' non-polymer  24  10 M
DFR      .   '3-DEOXY-3-METHYL-D-FRUCTOSE         ' non-polymer  26  12 M
DFX      .   '1,2-DEOXY-2-FLUORO-XYLOSE           ' D-pyranose   18   9 M
DG2      .   '2,3-DIPHOSPHOGLYCERIC ACID          ' non-polymer  18  15 M
DG3      .   '2"-3"DIDEOXYGUANOSINE-5"-TRIPHOSPHAT' non-polymer  42  30 M
DGD      .   'DIGALACTOSYL DIACYL GLYCEROL (DGDG) ' non-polymer 162  66 M
DGG      .   '1-[GLYCEROLYLPHOSPHONYL]-2-[8-(2-HEX' non-polymer 124  50 M
DGL      .   'D-GLUTAMIC ACID                     ' D-peptide    15   9 M
DGN      .   'D-GLUTAMINE                         ' D-peptide    17   9 M
DGP      .   '2"-DEOXYGUANOSINE-5"-MONOPHOSPHATE  ' DNA          34  22 M
DGT      .   '2"-DEOXYGUANOSINE-5"-TRIPHOSPHATE   ' non-polymer  43  31 M
DGX      .   'DIGOXIN                             ' non-polymer 119  55 M
DHB      .   '3,4-DIHYDROXYBENZOIC ACID           ' non-polymer  16  11 M
DHD      .   '2,4-DIOXO-PENTANEDIOIC ACID         ' non-polymer  13  11 M
DHE      .   'HEME D                              ' non-polymer  77  49 .
DHF      .   'DIHYDROFOLIC ACID                   ' non-polymer  51  32 M
DHG      .   'PHOSPHONIC ACID 2-DODECANOYLAMINO-HE' non-polymer  69  28 M
DHI      .   'D-HISTIDINE                         ' D-peptide    18  10 M
DHN      .   '5-HYDROXY NORVALINE                 ' L-peptide    17   8 M
DHP      .   '3-DECYL-2,5-DIOXO-4-HYDROXY-3-PYRROL' non-polymer  41  18 M
DHQ      .   '3,4-DIHYDRO-5-METHYL-ISOQUINOLINONE ' non-polymer  23  12 M
DHT      .   'DIHYDROTESTOSTERONE                 ' non-polymer  51  21 M
DHU      .   '5,6-DIHYDROURIDINE-5"-PHOSPHATE     ' RNA          33  20 M
DHY      .   '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID  ' non-polymer  19  12 M
DHZ      .   '3,4-DIHYDRO-1H-PYRIMIDIN-2-ONE NUCLE' non-polymer  30  16 M
DI2      .   'AC-(D)PHE-PRO-BOROLYS-OH            ' non-polymer  64  31 M
DI3      .   'AC-(D)PHE-PRO-BORO-N-BUTYL-AMIDINO-G' non-polymer  67  33 M
DI4      .   'AC-(D)PHE-PRO-BOROHOMOLYS-OH        ' non-polymer  67  32 M
DI5      .   'AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH  ' non-polymer  61  30 M
DIC      .   'ISOCOUMARIN                         ' non-polymer  20  13 M
DIG      .   '2,5-DIDEOXY-2,5-IMINO-D-GLUCITOL    ' non-polymer  24  11 M
DIL      .   'D-ISOLEUCINE                        ' D-peptide    19   8 M
DIM      .   'DIIMIDAZOLE LEXITROPSIN             ' non-polymer  46  26 M
DIO      .   '1,4-DIETHYLENE DIOXIDE              ' non-polymer  14   6 M
DIQ      .   '2-METHYL-DECAHYDRO-ISOQUINOLINE-3-CA' non-polymer  32  14 .
DIT      .   'DITERCALINIUM                       ' non-polymer 104  54 M
DIV      .   'D-ISOVALINE                         ' D-peptide    16   7 M
DIX      .   'METHYL(CYCLOPENTYL-PROPYL)AMINE     ' non-polymer  29  10 M
DIY      .   '5-BUTYLPIPERIDINE                   ' non-polymer  29  10 M
DLF      .   '2-DEOXY-ALPHA-L-FUCOPYRANOSIDE      ' D-pyranose   22  10 M
DLY      .   'D-LYSINE                            ' D-peptide    21   9 M
DM2      .   'DOXORUBICIN                         ' non-polymer  68  39 M
DM3      .   '6-DEOXYDAUNOMYCIN                   ' non-polymer  66  37 .
DM4      .   '1-O-DEMETHYL-6-DEOXYDOXORUBICIN     ' non-polymer  64  37 M
DM5      .   'IDARUBICIN                          ' non-polymer  63  36 M
DM6      .   '4"-EPIDOXORUBICIN                   ' non-polymer  69  39 M
DM7      .   '4"-DEOXY-4"-IODODOXORUBICIN         ' non-polymer  68  39 M
DM8      .   '2"-BROMO-4"-EPIDAUNORUBICIN         ' non-polymer  67  39 M
DM9      .   'N-HYDROXYMETHYL-N-(2-METHOXYETHYL)-D' non-polymer  83  44 M
DMA      .   'DIMETHYLALLYL DIPHOSPHATE           ' non-polymer  23  14 M
DMB      .   '2-((3",5"-DIMETHYL-4"-HYDROXYPHENYL)' non-polymer  33  20 M
DMC      .   '3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-' non-polymer  36  18 M
DMD      .   '5,6-DIMETHYLBENZIMIDAZOLE           ' non-polymer  21  11 M
DME      .   'DECAMETHONIUM ION                   ' non-polymer  56  18 M
DMI      .   '2,3-DIMETHYLIMIDAZOLIUM ION         ' non-polymer  16   7 M
DMM      .   '3"-DESAMINO-3"-(2-METHOXY-4-MORPHOLI' non-polymer  83  46 .
DMN      .   'DIMETHYLAMINE                       ' non-polymer  10   3 M
DMO      .   'ALPHA-DIFLUOROMETHYLORNITHINE       ' non-polymer  23  12 M
DMQ      .   '[4-R-(-4-ALPHA,5-ALPHA,6-BETA,7-BETA' non-polymer  78  40 M
DMT      .   '3-HYDROXY-4,4-DIMETHYL-2-(METHYLAMIN' L-peptide    35  14 M
DNC      .   '3,5-DINITROCATECHOL                 ' non-polymer  18  14 M
DNJ      .   '1-DEOXY-NOJIRIMYCIN                 ' non-polymer  24  11 M
DNN      .   '7,8-DIAMINO-NONANOIC ACID           ' non-polymer  32  13 M
DNP      .   '3-AMINO-ALANINE                     ' L-peptide    13   6 M
DO2      .   '2-AMINO-6-OXO-HEXANOIC ACID         ' L-peptide    18   9 M
DOB      .   '2,4-DIHYDROXYBENZOIC ACID           ' non-polymer  16  11 M
DOC      .   '2",3"-DIDEOXYCYTIDINE-5"-MONOPHOSPHA' non-polymer  31  19 M
DOH      .   'BETA-HYDROXY ASPARTIC ACID          ' L-peptide    13   9 M
DOM      .   '2"-DEOXYMALTOSE                     ' D-pyranose   44  22 M
DOX      .   'DIOXANE                             ' non-polymer  14   6 M
DP5      .   '1,4-DIMERCAPTO-ALPHA-D-GLUCOPYRANOSY' non-polymer  66  34 M
DP7      .   'AC-(D)PHE-PRO-BOROARG-OH            ' non-polymer  66  33 M
DPA      .   'ANTHRANILATE                        ' non-polymer  34  19 M
DPC      .   '5-ACETYLAMINO-4-AMINO-6-(PHENETHYL-P' non-polymer  54  28 M
DPE      .   'N-UNDECANYLPHOSPHONATE METHYL ESTER ' non-polymer  41  15 M
DPG      .   'PHOSPHORIC ACID 2,3-BIS-(3,7,11,15-T' non-polymer 152  59 M
DPH      .   'DEAMINO-METHYL-PHENYLALANINE        ' non-polymer  23  12 M
DPM      .   'DIPYRROMETHANE COFACTOR             ' non-polymer  50  30 M
DPP      .   'DIAMMINOPROPANOIC ACID              ' L-peptide    12   6 M
DPS      .   '3-(1H-INDOL-3-YL)-2-[4-(4-PHENYL-PIP' non-polymer  64  36 M
DPX      .   'MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDIN' non-polymer  43  26 M
DQN      .   'DUROQUINONE                         ' non-polymer  24  12 M
DRI      .   '4-O-METHYL-2,6-DIDEOXY-BETA-D-GLUCOS' D-pyranose   25  11 M
DSA      .   '4-HYDROXY-8-METHYL-6-(4,5,6-TRIMETHO' non-polymer  60  35 M
DSC      .   'DODECANESULFONATE ION               ' non-polymer  41  16 M
DSD      .   '7-(CARBOXYAMINO)-8-AMINO-NONANOIC AC' non-polymer  34  16 M
DSE      .   'N-METHYL-D-SERINE                   ' L-peptide    13   7 M
DSI      .   '4-HYDROXY-6-(1H-INDOLE-2-CARBONYL)-8' non-polymer  48  29 M
DSN      .   'D-SERINE                            ' D-peptide    11   6 M
DSP      .   'D-ASPARTIC ACID                     ' D-peptide    12   8 M
DSR      .   '2,6-DIDEOXY-4-THIO-BETA-D-ALLOSEPYRA' D-pyranose   22  10 M
DSS      .   'METHYL METHYLSULFINYLMETHYL SULFIDE ' non-polymer  14   6 M
DSX      .   'BATIMASTAT (BB-99)                  ' non-polymer  63  32 M
DSY      .   '5-(DIMETHYLAMINO)-2-NAPHTHALENESULFO' non-polymer  29  17 M
DTO      .   '1-HYDROXYSULFANYL-4-MERCAPTO-BUTANE-' non-polymer  19   9 M
DTP      .   '5"-TRIPHOSPHAT                      ' non-polymer  42  30 M
DTY      .   'D-TYROSINE                          ' D-peptide    21  12 M
DUD      .   'DEOXYURIDINE-5"-DIPHOSPHATE         ' non-polymer  35  24 M
DUO      .   '4-HYDROXY-2,8-DIMETHYL-1-OXO-6-(4,5,' non-polymer  64  37 M
DUR      .   '2"-DEOXYURIDINE                     ' non-polymer  28  16 M
DX9      .   '(+)-2-[4-[((S)-1-ACETIMIDOYL-3-PYRRO' non-polymer  59  33 M
DXA      .   '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer  61  31 M
DXB      .   '1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHO' non-polymer  52  28 M
DXX      .   'METHYLMALONIC ACID                  ' non-polymer  12   8 M
DZF      .   '5-DEAZAFOLIC ACID                   ' non-polymer  50  32 M
E        .   'N-((-)-(7S,8R,9S,10R)[7,8,9-TRIHYDRO' DNA          70  44 .
E20      .   '1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON' non-polymer  57  28 M
E3G      .   'ESTRONE BETA-D-GLUCURONIDE          ' non-polymer  61  32 .
E4N      .   'TETRAETHYLAMMONIUM ION              ' non-polymer  29   9 M
E4P      .   'ERYTHOSE-4-PHOSPHATE                ' non-polymer  19  12 M
E64      .   'N-[N-[1-HYDROXYCARBOXYETHYL-CARBONYL' non-polymer  54  25 M
E6C      .   'N-[1-HYDROXYCARBOXYETHYL-CARBONYL]LE' non-polymer  49  22 M
EAA      .   'ETHACRYNIC ACID                     ' non-polymer  30  19 M
EBP      .   'DIETHYL 4-METHYLBENZYLPHOSPHONATE   ' non-polymer  35  16 M
EDC      .   'N3,N4-ETHENO-2"-DEOXYCYTIDINE-5"-MON' DNA          34  21 M
EDR      .   'EDROPHONIUM ION                     ' non-polymer  28  12 M
EEB      .   'URIDINE-DIPHOSPHATE-3(N-ACETYLGLUCOS' D-pyranose   75  45 M
EEE      .   'ETHYL ACETATE                       ' non-polymer  14   6 M
EFC      .   'S,S-(2-FLUOROETHYL)THIOCYSTEINE     ' L-peptide    18  10 M
EG1      .   'AMINOMETHYLENECARBONYLAMINODI(ETHYLO' non-polymer  50  26 M
EG2      .   'AMINODI(ETHYLOXY)ETHYLAMINOCARBONYLB' non-polymer  43  22 M
EG3      .   'BENZENESULFONAMIDEAMINOCARBONYLBENZE' non-polymer  63  33 M
EHP      .   '3-HYDROXYPHENYLALANINE              ' L-peptide    21  12 M
EJT      .   '1,3-DI(N-PROPYLOXY-A-MANNOPYRANOSYL)' D-pyranose   87  46 M
ELA      .   '9-OCTADECENOIC ACID                 ' non-polymer  53  20 M
EMC      .   'ETHYL MERCURY ION                   ' non-polymer   8   3 M
EMP      .   '2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHY' D-pyranose   29  12 M
EMR      .   'N-AMINOETHYLMORPHOLINE              ' non-polymer  23   9 M
ENC      .   'ETHYL ISOCYANIDE                    ' non-polymer  10   4 M
ENO      .   '3-(4-HYDROXY-PHENYL)PYRUVIC ACID    ' non-polymer  20  13 M
EOA      .   'N-PHENETHYL-FORMAMIDE               ' non-polymer  22  11 M
EOT      .   '[(1-[(BIS-CARBOXYMETHYL-AMINO)-METHY' non-polymer  58  34 M
EOX      .   'ETHYLOXY GROUP                      ' non-polymer   8   3 M
EPI      .   '4-ETHYLPIPERIDINE                   ' non-polymer  23   8 M
EPN      .   '3-(4-NITRO-PHENOXY)-PROPAN-1-OL     ' non-polymer  25  14 M
EPO      .   '1-OXO-(2-HYDROXYBUTYL)-4-OXO GROUP  ' non-polymer  11   7 M
EPT      .   'HEPTANYL-P-PHENOL                   ' non-polymer  34  14 M
EPU      .   'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' D-pyranose   70  44 M
EQU      .   'EQUILENIN                           ' non-polymer  38  20 M
ERG      .   'ERGOSTEROL                          ' non-polymer  73  29 M
ERI      .   '(4O)-ACETOXY-2-DEOXY-3-METHYLFUCOSE ' non-polymer  30  14 M
ESO      .   'O3-PHOSPHONOESTRONE                 ' non-polymer  45  24 M
ETD      .   'ETHENYLENE GROUP                    ' non-polymer   4   2 M
ETF      .   'TRIFLUOROETHANOL                    ' non-polymer   9   6 M
ETN      .   'METHYLETHYLAMINE                    ' non-polymer  13   4 M
ETO      .   'ETHOXYCARBONYL GROUP                ' non-polymer  10   5 M
ETR      .   'N-ETHYL RETINAMIDE                  ' non-polymer  57  24 M
ETS      .   '(4S-TRANS)-4-(ETHYLAMINO)-5,6-DIHYDR' non-polymer  35  19 M
EUG      .   '2-METHOXY-4-VINYL-PHENOL            ' non-polymer  21  11 M
EYS      .   'S-SELANYLCYSTEINAL                  ' non-polymer  12   7 M
F43      .   'FACTOR 430                          ' non-polymer 106  62 M
F89      .   'S)-2-(5(((1,2-DIHYDRO-3-METHYL-1-OXO' non-polymer  59  37 M
FAA      .   'N5-(4-HYDROXYBENZYL)FLAVIN-ADENINE D' non-polymer  99  61 M
FAB      .   'FLAVIN-ADENINE DINUCLEOTIDE-N5-ISOBU' non-polymer  96  58 M
FAC      .   '1,1,1,3,3,3-HEXAFLUOROPROPANEDIOL   ' non-polymer  13  11 M
FAG      .   '[1",2"-DIDEOXY[2-AMINO-5-([9-HYDROXY' DNA          73  47 M
FAM      .   'ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHI' non-polymer  86  52 M
FAN      .   'FORMANILIDE                         ' non-polymer  16   9 M
FAR      .   'FARNESYL                            ' non-polymer  41  15 M
FAS      .   'ARABINO-FLAVIN-ADENINE DINUCLEOTIDE ' non-polymer  84  53 M
FAT      .   '1-HEXYLDECANOIC ACID                ' non-polymer  49  18 M
FBA      .   '4-FLUOROBENZYLAMINE                 ' non-polymer  18   9 M
FBE      .   '1-FORMYL-4-AMINO-2-BUTENE           ' non-polymer  16   7 M
FCA      .   'ALPHA-D-FUCOSE                      ' D-pyranose   23  11 M
FCB      .   'BETA-D-FUCOSE                       ' D-pyranose   23  11 M
FCI      .   'FERRICROCIN-IRON                    ' non-polymer  95  51 .
FCN      .   'FOSFOMYCIN                          ' non-polymer  13   8 M
FCO      .   'CARBONMONOXIDE-(DICYANO) IRON       ' non-polymer   7   7 M
FCT      .   'DEOXY-2-FLUORO-B-D-CELLOTRIOSIDE    ' non-polymer  65  34 M
FCX      .   'ALPHA-FLUORO-CARBOXYMETHYLDETHIA COE' non-polymer  84  52 M
FCY      .   'FREE CYSTEINE                       ' L-peptide    11   6 M
FDA      .   'DIHYDROFLAVINE-ADENINE DINUCLEOTIDE ' non-polymer  86  53 M
FDI      .   '4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTAN' non-polymer  40  21 M
FDP      .   'FRUCTOSE-2,6-DIPHOSPHATE            ' non-polymer  30  20 M
FDS      .   'FLUORESCIN                          ' non-polymer  38  25 M
FEA      .   'MONOAZIDO-MU-OXO-DIIRON             ' non-polymer   6   6 M
FEL      .   'HYDRATED FE                         ' non-polymer  10   4 M
FEN      .   'N-(4-HYDROXYPHENYL)ALL-TRANS RETINAM' non-polymer  62  29 M
FER      .   '3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROP' non-polymer  23  14 M
FFC      .   '2-DEOXY-2-FLUORO-B-D-CELLOBIOSIDE   ' non-polymer  43  22 M
FFF      .   'TRIFLUOROFURNESYL DIPHOSPHATE       ' non-polymer  49  27 M
FFO      .   '5-FORMYL-6-HYDROFOLIC ACID          ' non-polymer  53  34 M
FGL      .   'L-2-AMINO-3-OXOPROPIONIC ACID       ' L-peptide     9   6 M
FHB      .   '3-FLUORO-4-HYDROXYBENZOIC ACID      ' non-polymer  15  11 M
FHC      .   '2-FLUORO-3-(4-HYDROXYPHENYL)-2E-PROP' non-polymer  19  13 M
FHP      .   '1-HYDROXY-3,7,11-TRIMETHYLDODECA-2,6' non-polymer  45  20 M
FII      .   '[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRI' non-polymer  52  24 M
FIP      .   '5-FLUOROINDOLE PROPANOL PHOSPHATE   ' non-polymer  29  18 M
FKA      .   'BENZYL-CARBAMIC ACID [8-DEETHYL-ASCO' non-polymer 143  67 M
FKP      .   'METHYLPIPERAZINOFORSKOLIN           ' non-polymer  89  39 .
FL9      .   'AURON                               ' non-polymer  31  23 M
FLA      .   'TRIFLUOROALANINE                    ' L-peptide    10   8 M
FLC      .   'CITRATE ANION                       ' non-polymer  18  13 M
FLD      .   'BIS-(N-ETHYLPYRIDINIUM-(3-METHOXYCAR' non-polymer  98  50 M
FLE      .   'FUROYL-LEUCINE                      ' non-polymer  30  15 M
FLP      .   'FLURBIPROFEN                        ' non-polymer  30  18 M
FLU      .   '2-(6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)-' non-polymer  36  25 M
FLX      .   'N-[(FURAN-2-YL)CARBONYL]-(S)-LEUCYL-' non-polymer  55  31 M
FMA      .   '6-(3-TETRADECANOIC ACID) FLAVINE MON' non-polymer  91  47 M
FMB      .   'FORMYCIN B                          ' non-polymer  31  19 M
FMC      .   'FORMYCIN                            ' non-polymer  32  19 M
FME      .   'N-FORMYLMETHIONINE                  ' L-peptide    21  10 M
FMP      .   'FORMYCIN-5"-MONOPHOSPHATE           ' RNA          34  22 M
FMR      .   'FUMARATE                            ' non-polymer  10   8 M
FMS      .   'TRIFLUOROMETHANE SULFONAMIDE        ' non-polymer  10   8 M
FNS      .   'N-SULFO-FLAVIN MONONUCLEOTIDE       ' non-polymer  54  35 M
FOC      .   'FUCITOL                             ' non-polymer  25  11 M
FOE      .   '2-(2-AMINO-3-OXO-PROPYLSULFANYL)-N-(' L-peptide    37  20 M
FOG      .   '1-HYDROXY-3-PHENYLALANINE-PROPYLENE ' non-polymer  30  15 M
FOK      .   'FORSKOLIN                           ' non-polymer  63  29 .
FON      .   'FOLINIC ACID                        ' non-polymer  55  34 M
FOS      .   '[[N-(BENZYLOXYCARBONYL)AMINO]METHYL]' non-polymer  26  16 M
FPA      .   '1,1 DIFLUORO-N-PHENYLETHYL ACETAMIDE' non-polymer  25  14 M
FPI      .   'N-FORMYLPIPERIDINE                  ' non-polymer  19   8 M
FPO      .   'FLUORO-PHOSPHITE ION                ' non-polymer   5   5 M
FPP      .   'FARNESYL DIPHOSPHATE                ' non-polymer  49  24 M
FRA      .   'BICYCLO[2.2.2]OCTENE DERIVATIVE     ' non-polymer  53  31 M
FRD      .   '1-METHYL-2-PHENYL-ETHYLAMINE GROUP  ' non-polymer  19  10 M
FTR      .   'FLUOROTRYPTOPHANE                   ' L-peptide    24  15 M
FTY      .   'DEOXY-DIFLUROMETHELENE-PHOSPHOTYROSI' L-peptide    26  18 M
FUA      .   'FUSIDIC ACID                        ' non-polymer  84  37 M
FUM      .   'FUMARIC ACID                        ' non-polymer  10   8 M
FUP      .   '2",3"-DIDEOXY-3"-FLUORO-URIDIDINE-5"' non-polymer  34  24 M
FVF      .   'ALANYL-CARBONYL)AMINO)-ISOBUTYL)HYDR' non-polymer  74  41 M
FYA      .   'PHENYLALANINYL-ADENOSINE-5"-PHOSPHAT' non-polymer  56  32 M
G16      .   'ALPHA-D-GLUCOSE 1,6-BISPHOSPHATE    ' D-pyranose   30  20 M
G1P      .   'ALPHA-D-GLUCOSE-1-PHOSPHATE         ' D-pyranose   27  16 M
G20      .   '4-ACETYL-4-GUANIDINO-6-METHYL(PROPYL' non-polymer  46  24 M
G21      .   '5-ACETYLAMINO-4-AMINO-6-(PHENETHYLPR' non-polymer  56  28 .
G23      .   '(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENY' non-polymer  57  31 M
G26      .   '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer  79  41 M
G28      .   '5-N-ACETYL-4-AMINO-6-DIETHYLCARBOXAM' non-polymer  43  21 M
G2F      .   '2-DEOXY-2FLUORO-GLUCOSE             ' D-pyranose   23  12 M
G37      .   '2-(BENZYLCARBAMOYL-PHENYLACETYLAMINO' non-polymer 102  55 M
G39      .   '5-N-ACETYL-3-(1-ETHYLPROPYL)-1-CYCLO' non-polymer  43  20 M
G4D      .   '4-DEOXY-ALPHA-D-GLUCOSE             ' D-pyranose   23  11 M
G4S      .   'D-GALACTOSE-4-SULFATE GROUP         ' D-pyranose   27  16 M
G6P      .   'ALPHA-D-GLUCOSE-6-PHOSPHATE         ' D-pyranose   27  16 M
G7M      .   'N7-METHYL-GUANOSINE-5"-MONOPHOSPHATE' RNA          39  24 M
GA2      .   '9-(1,3-DIHYDROXY-PROPOXYMETHANE)GUAN' non-polymer  31  18 M
GAA      .   'METANITROPHENYL-ALPHA-D-GALACTOSIDE ' D-pyranose   36  21 M
GAB      .   'GABACULINE                          ' non-polymer  16  10 M
GAI      .   'GUANIDINE                           ' non-polymer   9   4 M
GAM      .   'ALPHA-METHYL-L-GLUTAMIC ACID        ' L-peptide    18  10 M
GAN      .   '2-[3-BENZYL-5-(1-ALANYL-AMINOETHYL)-' non-polymer  93  42 .
GAP      .   'GLYCYL-ADENOSINE-5"-PHOSPHATE       ' non-polymer  42  27 M
GAR      .   'GLYCINAMIDE RIBONUCLEOTIDE          ' non-polymer  31  18 M
GAS      .   'N-(P-CYANOPHENYL)-N"-DIPHENYLMETHYL-' non-polymer  48  29 M
GB       .   'METHYLPHOSPHONIC ACID ESTER GROUP   ' non-polymer   8   4 M
GBC      .   'GABACULINE                          ' non-polymer  20  10 M
GBI      .   'S-(3-IODOBENZYL)GLUTATHIONE         ' non-polymer  48  28 M
GBP      .   'S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)' non-polymer  52  31 M
GBS      .   '4-GUANIDINOBENZOIC ACID             ' non-polymer  21  13 M
GBX      .   '2-AMINO-4-[1-(CARBOXYMETHYL-CARBAMOY' non-polymer  68  43 M
GC4      .   '4-DEOXY-D-GLUCURONIC ACID           ' D-pyranose   21  12 M
GCG      .   'BIS(GAMMA-GLUTAMYL-CYSTEINYL-GLYCINY' non-polymer  95  48 M
GCL      .   '1-CYCLOHEXYL-2-AMINO-3,4-DIHYDROXY-6' non-polymer  46  17 M
GCM      .   'GLYCYLMETHYLENE GROUP               ' non-polymer  10   5 M
GCN      .   '3-DEOXY-D-GLUCOSAMINE               ' D-pyranose   24  11 M
GCO      .   'GLUCONIC ACID                       ' non-polymer  24  13 M
GCP      .   'PHOSPHOMETHYLPHOSPHONIC ACID GUANYLA' non-polymer  46  32 M
GDB      .   '1-(S-GLUTATHIONYL)-2,4-DINITROBENZEN' non-polymer  49  32 M
GDM      .   'GELDANAMYCIN                        ' non-polymer  80  40 M
GDN      .   'GLUTATHIONE S-(2,4 DINITROBENZENE)  ' non-polymer  49  32 M
GDS      .   'OXIDIZED GLUTATHIONE DISULFIDE      ' non-polymer  68  40 M
GDU      .   'GALACTOSE-URIDINE-C1,5"-DIPHOSPHATE ' non-polymer  58  36 M
GE1      .   '3,4-DIDEOXY-2,6-AMINO-ALPHA-D GALACT' non-polymer  24  10 M
GE2      .   '3,5-DIAMINO-CYCLOHEXANOL            ' non-polymer  23   9 M
GE3      .   '5-METHYL-4-METHYLAMINO-TETRAHYDRO-PY' non-polymer  27  12 M
GEL      .   '1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYC' non-polymer  74  31 M
GEP      .   'N-METHYL-N-(PARA-GLUTARAMIDOPHENYL-E' non-polymer  52  24 M
GER      .   'GERAN-8-YL GERAN                    ' non-polymer  54  20 M
GFP      .   '2-DEOXY-2-FLUORO-ALPHA-D-GLUCOSE-1-P' D-pyranose   26  16 M
GGL      .   'GAMMA-GLUTAMIC ACID                 ' non-polymer  17  10 M
GHP      .   '4-HYDROXYPHENYLGLYCINE              ' L-peptide    16  11 M
GIP      .   'S-(N-HYDROXY-N-IODOPHENYLCARBAMOYL)G' non-polymer  52  31 M
GIS      .   'ETHYL-(2-CARBOXY-4-GUANIDINIUM-PHENY' non-polymer  33  20 M
GL3      .   'THIOGLYCIN                          ' non-polymer   9   5 M
GLA      .   'ALPHA D-GALACTOSE                   ' D-pyranose   24  12 M
GLB      .   'BETA-D-GALACTOSE                    ' D-pyranose   24  12 M
GLD      .   '4,6-DIDEOXYGLUCOSE                  ' D-pyranose   22  10 M
GLE      .   '1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO' non-polymer  58  26 M
GLF      .   '1-FLUORO-ALPHA-1-DEOXY-D-GLUCOSE    ' D-pyranose   23  12 M
GLI      .   'ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VA' non-polymer  88  41 M
GLL      .   'GLYCOLURIL                          ' non-polymer  16  10 M
GLM      .   '1-AMINO-PROPAN-2-ONE                ' non-polymer  11   5 M
GLO      .   'D-GLUCOSE IN LINEAR FORM            ' non-polymer  24  12 M
GLP      .   'GLUCOSAMINE 6-PHOSPHATE             ' D-pyranose   28  16 M
GLS      .   'BETA-D-GLUCOPYRANOSE SPIROHYDANTOIN ' D-pyranose   29  17 M
GLT      .   '5-DEOXY-5-THIO-ALPHA-D-GLUCOSE      ' non-polymer  24  12 M
GLV      .   'GLYOXYLIC ACID                      ' non-polymer   7   5 M
#GLX      .   'GLU/GLN AMBIGUOUS                   ' L-peptide    10   9 M
GLZ      .   'AMINO-ACETALDEHYDE                  ' non-polymer   7   4 M
GM1      .   'AMINOMETHYLAMIDE                    ' non-polymer  11   5 M
GMA      .   '4-AMIDO-4-CARBAMOYL-BUTYRIC ACID    ' non-polymer  18  10 M
GMH      .   'L-GLYCERO-D-MANNO-HEPTOPYRANOSE     ' D-pyranose   28  14 M
GMY      .   'GELDANAMYCIN                        ' non-polymer  80  40 .
GN7      .   'N7-2-DEOXY-GUANOSINE-5"-MONOPHOSPHAT' DNA          34  22 M
GNA      .   '2,4-DEOXY-4-GUANIDINO-5-N-ACETYL-NEU' non-polymer  44  23 M
GNB      .   'S-P-NITROBENZYLOXYCARBONYLGLUTATHION' non-polymer  55  33 M
GNH      .   'AMINOPHOSPHONIC ACID-GUANYLATE ESTER' non-polymer  42  28 M
GNT      .   '(-)-GALANTHAMINE                    ' non-polymer  42  21 .
GP3      .   'DIGUANOSINE-5"-TRIPHOSPHATE         ' non-polymer  75  51 M
GP6      .   '1-(4-AMIDINOPHENYL)-3-(4-CHLOROPHENY' non-polymer  33  20 M
GP8      .   '1-(2-AMIDINOPHENYL)-3-(PHENOXYPHENYL' non-polymer  44  26 M
GPC      .   '2"-FLUOROGUANYLYL-(3"-5")-PHOSPHOCYT' non-polymer  63  40 M
GPE      .   'L-ALPHA-GLYCEROPHOSPHORYLETHANOLAMIN' non-polymer  26  13 M
GPG      .   'GUANYLYL-2",5"-PHOSPHOGUANOSINE     ' non-polymer  67  43 M
GPL      .   'GUANOSINE-5"-MONOPHOSPHAT           ' non-polymer  57  33 M
GPM      .   'GLUCOPYRANOSYL-1-METHYL-PHOSPHONIC A' D-pyranose   29  16 M
GPN      .   '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer  37  22 M
GPP      .   'GERANYL DIPHOSPHATE                 ' non-polymer  36  19 M
GPR      .   '(9R,10R)-9-(S-GLUTATHIONYL)-10-HYDRO' non-polymer  60  35 M
GPX      .   'MONOPHOSPHAT                        ' non-polymer  41  31 M
GR3      .   '3-ACETOXY-17-(1-FORMYL-5-METHYL-3-OX' non-polymer  84  39 M
GR4      .   'R3-ACETOXY-17-(1-FORMYL-5-METHYL-3-O' non-polymer 108  52 M
GS       .   'GUANOSINE-5"-THIO-MONOPHOSPHATE     ' DNA          35  22 M
GSA      .   'O4-SULFONYLGALACTOSE                ' D-pyranose   27  16 M
GSB      .   'S-BENZYL-GLUTATHIONE                ' non-polymer  48  27 M
GSC      .   '2-ETHYLTHIO GLYCINE                 ' L-peptide    14   7 M
GSE      .   'L-ALPHA-GLYCEROPHOSPHORYLSERINE     ' non-polymer  28  16 M
GSR      .   'MONOPHOSPHAT                        ' DNA          51  31 M
GSS      .   'MONOPHOSPHAT                        ' DNA          51  31 M
GT9      .   'S-NONYL-CYSTEINE                    ' L-peptide    38  15 M
GTB      .   'S-(P-NITROBENZYL)GLUTATHIONE        ' non-polymer  50  30 M
GTD      .   '1-(S-GLUTATHIONYL)-2,5-TRINITROCYCLO' non-polymer  53  35 M
GTH      .   '3-O-GLUCOPYRANOSYL-THREONINE-[2-DEOX' non-polymer  64  33 M
GTN      .   'PHOSPHOAMINOPHOSPHONIC ACID GUANYLAT' non-polymer  45  32 M
GTO      .   'PHOSPHOMETHYLPHOSPHONIC ACID-GUANYLA' non-polymer  46  32 M
GTS      .   'GLUTATHIONE SULFONIC ACID           ' non-polymer  37  23 M
#GUA     .   'GLUTARIC ACID                       ' non-polymer  15   9 M
GUD      .   'GLUCOSE-URIDINE-C1,5"-DIPHOSPHATE   ' non-polymer  58  36 M
GUM      .   '4-METHYL-UMBELLIFERYL-N-ACETYL-CHITO' non-polymer  75  41 M
GUN      .   'GUANINE                             ' non-polymer  16  11 M
GUP      .   'BETA-L-GULOPYRANOSIDE               ' D-pyranose   24  12 M
GUR      .   'GLYCOLURIL                          ' non-polymer  16  10 M
GW3      .   '7-(1-ETHYL-PROPYL)-7H-PYRROLO-[3,2-F' non-polymer  39  20 M
H2B      .   '2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8' non-polymer  30  17 M
H2P      .   'HEPTULOSE-2-PHOSPHATE               ' D-pyranose   30  17 M
H4B      .   '5,6,7,8-TETRAHYDROBIOPTERIN         ' non-polymer  32  17 M
H5M      .   'TRANS-3-HYDROXY-5-METHYLPROLINE     ' L-peptide    20   9 M
H5P      .   'HYDANTOCIDIN-5"-PHOSPHATE           ' non-polymer  28  19 M
HAA      .   '2-(3,4-DIHYDROXYPHENYL)ACETIC ACID  ' non-polymer  19  12 M
HAB      .   '2-((4"-HYDROXYPHENYL)-AZO)BENZOIC AC' non-polymer  27  18 M
HAC      .   'BETA-CYCLOHEXYL-ALANINE             ' non-polymer  28  12 M
HAD      .   '(CARBOXYHYDROXYAMINO)ETHANOIC ACID  ' non-polymer  12   9 M
HAE      .   '2-HYDROXYAMINO-2-ETHANAL            ' non-polymer  10   5 M
HAG      .   '4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO' non-polymer  62  31 M
HAI      .   'CYCLOHEXYLAMMONIUM ION              ' non-polymer  21   7 M
HAM      .   'HISTIDYL-ADENOSINE MONOPHOSPHATE    ' non-polymer  53  32 M
HAP      .   '(N-(2-HYDROXAMATEMETHYLENE-4-METHYL-' non-polymer  52  25 M
HAR      .   'N-OMEGA-HYDROXY-L-ARGININE          ' L-peptide    24  12 M
HAV      .   'HYDROXYAMINOVALINE                  ' non-polymer  21   9 M
HAX      .   'N-HYDROXYAMIDOCARBOXYMETHYLDETHIA CO' non-polymer  87  52 M
HAZ      .   '4-{4-[2-(1A,7A-DIMETHYL-4-OXY-OCTAHY' non-polymer  65  33 M
HBA      .   'P-HYDROXYBENZALDEHYDE               ' non-polymer  15   9 M
HBD      .   '4-HYDROXYBENZAMIDE                  ' non-polymer  17  10 M
HBI      .   '7,8-DIHYDROBIOPTERIN                ' non-polymer  30  17 M
HBY      .   '(S)-4-ISOPROPOXYCARBONYL-6-METHOXY-3' non-polymer  42  22 M
HC4      .   '4"-HYDROXYCINNAMIC ACID             ' non-polymer  19  12 M
HCI      .   'HYDROCINNAMIC ACID                  ' non-polymer  20  11 M
HDA      .   'HADACIDIN                           ' non-polymer  12   8 M
HDF      .   '8-HYDROXY-10-(D-RIBO-2,3,4,5-TETRAHY' non-polymer  43  26 M
HDS      .   '1-HEXADECANOSULFONIC ACID           ' non-polymer  53  20 M
HDZ      .   'NITROGEN OF METHYLHYDRAZINE         ' non-polymer   2   2 M
HE1      .   '4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHO' non-polymer  27  16 M
HE6      .   '6,7-DICARBOXYL-1,2,3,4,5,8-HEXAMETHY' non-polymer  59  37 .
HEA      .   'HEME-A                              ' non-polymer 114  60 .
HEE      .   'N-HEXYLPHOSPHONATE ETHYL ESTER      ' non-polymer  31  12 M
HEF      .   '1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL' non-polymer  37  21 M
HEG      .   'PROTOPORPHYRIN IX CONTAINING MG     ' non-polymer  73  43 .
HEP      .   'PHENYL[1-(N-SUCCINYLAMINO)PENTYL]PHO' non-polymer  43  23 M
HEX      .   'HEXANE                              ' non-polymer  20   6 M
HEZ      .   'HEXANE-1,6-DIOL                     ' non-polymer  22   8 M
HF1      .   '4-(2-HYDROXY-4-FLUOROPHENYLTHIO)-BUT' non-polymer  27  17 M
HFA      .   'ALPHA-HYDROXY-BETA-PHENYL-PROPIONIC ' non-polymer  21  12 M
HFP      .   'ALPHA-HYDROXYFARNESYLPHOSPHONIC ACID' non-polymer  51  20 M
HGA      .   'GLUTAMINE HYDROXAMATE               ' L-peptide    18  10 M
HGB      .   '4-(HYDROXYMERCURY)BENZOIC ACID      ' non-polymer  16  11 M
HGU      .   'N-HYDROXYGUANIDINE                  ' non-polymer  10   5 M
HHO      .   '1-(HYDROXYMETHYLENEAMINO)-8-HYDROXY-' non-polymer  33  12 M
HHP      .   '6-HYDROXYMETHYL-7,8-DIHYDROPTERIN   ' non-polymer  23  14 M
HIB      .   '4-HYDROXY-5-IODO-2,3-DIMETHOXY-6-MET' non-polymer  26  16 M
HIC      .   '4-METHYL-HISTIDINE                  ' L-peptide    20  11 M
HII      .   '2-METHYL-3-(2-AMINOTHIAZOLO)PROPANAL' non-polymer  21  11 M
HIN      .   '(2S) N-ACETYL-L-ALANYL-ALPHAL-PHENYL' non-polymer  43  22 M
HIO      .   'N-HYDROXY-N-ISOPROPYLOXAMIC ACID    ' non-polymer  18  10 M
HIP      .   'ND1-PHOSPHONOHISTIDINE              ' L-peptide    21  14 M
HLE      .   '3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC' non-polymer  28  13 M
HMA      .   'HYDROXYAMINOALANINE                 ' non-polymer  14   7 M
HMB      .   '4-HYDROXY-4-METHOXYBUTANAL          ' non-polymer  18   8 M
HMC      .   '5-HYDROXYMETHYL-CHONDURITOL         ' non-polymer  24  12 M
HMF      .   '2-AMINO-4-PHENYL-BUTYRIC ACID       ' L-peptide    21  12 M
HMG      .   '3-HYDROXY-3-METHYLGLUTARYL-COENZYME ' non-polymer  97  58 M
HMI      .   '2-HYDROXYCARBAMOYL-4-METHYL-PENTANOI' non-polymer  24  12 M
HMP      .   '1-HYDROXYAMINE-2-ISOBUTYLMALONIC ACI' non-polymer  24  12 M
HMR      .   'BETA-HOMOARGININE                   ' non-polymer  28  13 M
HNI      .   'PROTOPORPHYRIN IX CONTAINING NI(II) ' non-polymer  73  43 .
HNP      .   'HYDANTOCIDIN-5"-MONOPHOSPHATE       ' non-polymer  28  19 M
#HOA     .   'HYDROXYAMINO GROUP                  ' non-polymer   4   2 M
HOE      .   '2"-(4-HYDROXYPHENYL)-5-(4-METHYL-1-P' non-polymer  57  32 M
HOM      .   '7-HYDROXY-4-METHYL-3-(2-HYDROXY-ETHY' non-polymer  28  16 M
HOP      .   '(1S,2S,5S)2-(4-GLUTARIDYLBENZYL)-5-P' non-polymer  54  28 M
HP1      .   'IMIDAZOLE-PYRROLE-HYDROXYPYRROLE POL' non-polymer  88  48 M
HP3      .   '2,3-PROPANDIOL                      ' non-polymer  13   5 M
HPB      .   '2-HYDROXY-3-AMINO-4-PHENYL BUTANE   ' non-polymer  27  12 M
HPG      .   'HYDROXYPROPYLOXY GROUP              ' non-polymer  12   5 M
HPH      .   'PHENYLALANINOL GROUP                ' non-polymer  21  11 M
HPP      .   'HYDROXYPHENYL PROPIONIC ACID        ' non-polymer  21  12 M
HPR      .   '6-HYDROXY-7,8-DIHYDRO PURINE NUCLEOS' non-polymer  33  19 M
HQU      .   '3-HYDROXYQUINALDIC ACID             ' non-polymer  20  14 M
HRI      .   'ALPHA-CHLOROISOCAPROIC ACID         ' non-polymer  19   9 M
HSM      .   'HISTAMINE                           ' non-polymer  17   8 M
HSO      .   'HISTIDINOL                          ' non-polymer  18  10 M
HSP      .   '4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHO' non-polymer  30  17 M
HT1      .   '2"-(4-ETHOXYPHENYL)-5-(4-METHYL-1-PI' non-polymer  62  34 M
HT2      .   '5-AMIDINO-2-[2-(4-AMIDINOPHENYL)-5-B' non-polymer  48  30 M
HTA      .   'N-[3-(N"-HYDROXYCARBOXAMIDO)-2-(2-ME' non-polymer  56  27 M
HTO      .   'HEPTANE-1,2,3-TRIOL                 ' non-polymer  26  10 M
HTP      .   '4,5,6-TRIHYDROXY-7-HYDROXYMETHYL-4,5' non-polymer  26  14 M
HTR      .   'BETA-HYDROXYTRYPTOPHANE             ' L-peptide    25  15 M
HUP      .   'HUPERAINE A                         ' non-polymer  38  18 M
HV5      .   'TERT-BUTYLALANINE                   ' L-peptide    19   8 M
HV7      .   '1-METHYLAMINE-2-HYDROXY-4-METHOXY-BE' non-polymer  22  11 M
HV8      .   'BENZYL-2-AMINO-PARAMETHOXY-BENZYLSTA' non-polymer  48  25 M
HXC      .   'HEXANOYL-COENZYME A                 ' non-polymer  97  55 M
HXP      .   '3,6-DIHYDROXY-XANTHENE-9-PROPIONIC A' non-polymer  34  21 M
HY1      .   'PHENYLACETALDEHYDE                  ' non-polymer  17   9 M
HYA      .   '2,3,4,N-TETRAHYDROXY-BUTYRIMIDIC ACI' non-polymer  19  10 M
HYB      .   '[2-(2-METHYL-PROPANE-2-SULFONYLMETHY' non-polymer  82  40 M
I10      .   '1-[2-(3-BIPHENYL)-4-METHYLVALERYL)]A' non-polymer  65  34 M
I11      .   '[[CYCLOHEXANESULFONYL-GLYCYL]-3[PYRI' non-polymer  68  32 M
I2P      .   'D-MYO-INOSITOL-2,4,5-TRIPHOSPHATE   ' non-polymer  33  24 M
I3N      .   '1-BENZYL-5-METHOXY-2-METHYL-1H-INDOL' non-polymer  41  23 M
I3P      .   'D-MYO-INOSITOL-1,4,5-TRIPHOSPHATE   ' non-polymer  33  24 M
I48      .   'N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)' non-polymer  49  27 M
I4B      .   'ISOBUTYLBENZENE                     ' non-polymer  24  10 M
IA       .   '2"-(3-IODOPHENYL)-5-(4-METHYL-1-PIPE' non-polymer  56  32 M
IAS      .   'ASPARTYL GROUP                      ' L-peptide    11   7 M
IB       .   '2"-(3-IODO-4-METHOXYPHENYL)-5-(4-MET' non-polymer  60  34 M
IB2      .   'P1-P2-METHYLENE-P3-THIO-DIADENOSINE ' non-polymer  76  49 M
IBB      .   '5-(2-IMIDAZOLINYL)-2-[2-(4-HYDROXYPH' non-polymer  50  30 M
IBR      .   '(2-BROMOETHYL)(2-"FORMYL-4"-AMINOPHE' non-polymer  28  16 M
IBZ      .   '2-IODOBENZYLTHIO GROUP              ' non-polymer  15   9 M
ICA      .   'ISOCITRATE CALCIUM COMPLEX          ' non-polymer  18  14 M
ICI      .   'ISOCITRIC ACID                      ' non-polymer  18  13 M
ICL      .   'TERT-BU                             ' non-polymer  47  24 M
ICU      .   'METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMIN' non-polymer  31  19 M
ID2      .   '5-IODODEOXYURIDINE                  ' non-polymer  28  17 M
IDC      .   '5-HYDROXYMETHYL-5,6,7,8-TETRAHYDRO-I' non-polymer  47  25 M
IDG      .   'O-2,6-DIAMINO-2,6-DIDEOXY-BETA-L-IDO' D-pyranose   26  12 M
IDM      .   'INDOLINE                            ' non-polymer  18   9 M
IDP      .   'INOSINE-5"-DIPHOSPHATE              ' non-polymer  38  27 M
IDS      .   'O2-SULFO-GLUCURONIC ACID            ' D-pyranose   25  17 M
IDU      .   '1,4-DIDEOXY-O2-SULFO-GLUCURONIC ACID' D-pyranose   23  15 M
IGL      .   'ALPHA-AMINO-2-INDANACETIC ACID      ' L-peptide    24  13 M
IGP      .   'INDOLE-3-GLYCEROL PHOSPHATE         ' non-polymer  31  19 M
IGU      .   '2"-DEOXYISOGUANINE GROUP            ' DNA          35  22 M
IHB      .   '3-IODO-4-HYDROXYBENZOIC ACID        ' non-polymer  15  11 M
IHN      .   'CARBONYL-2-HYDROXY-5-METHYLH        ' non-polymer 110  48 M
IHP      .   'INOSITOL HEXAPHOSPHATE              ' non-polymer  42  36 M
IIC      .   '4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CH' non-polymer  36  19 M
IIL      .   'ISO-ISOLEUCINE                      ' L-peptide    19   8 M
IIN      .   '2-METHYL-3-AMINO-3-PHENYLISOINDOL-1-' non-polymer  32  18 M
IIP      .   'IMIDAZOLE-PYRROLE POLYAMIDE         ' non-polymer  88  47 M
IK2      .   '4"-DEOXY-4"-ACETYLYAMINO-PYRIDOXAL-5' non-polymer  33  21 M
IKT      .   '3-(1-AMINOETHYL)NONANEDIOIC ACID    ' non-polymer  35  16 M
IM1      .   '(2R,4S,5S,1"S)-2-PHENYLMETHYL-4-HYDR' non-polymer  81  39 M
IM2      .   '3-(2-FORMIMIDOYLAMINO-ETHYLSULFANYL)' non-polymer  38  20 M
IMC      .   '2"-DEOXY-5-METHYLISOCYTOSINE        ' DNA          34  20 M
IMG      .   '1,4-DIDEOXY-1,4-IMINO-1-(S)-(9-DEAZA' non-polymer  35  20 M
IMH      .   '1,4-DIDEOXY-4-AZA-1-(S)-(9-DEAZAHYPO' non-polymer  33  19 M
IMI      .   '2-IMINOBIOTIN                       ' non-polymer  32  16 M
IML      .   'N-METHYL-ISOLEUCINE                 ' L-peptide    21   9 M
IMM      .   '1-(4-IODOBENZOYL)-5-METHOXY-2-METHYL' non-polymer  40  25 M
IMN      .   'INDOMETHACIN                        ' non-polymer  40  25 M
IMO      .   '6-O-PHOSPHORYL INOSINE MONOPHOSPHATE' non-polymer  37  27 M
IMU      .   'MONO-[5-(2-AMINO-4-OXO-4,5-DIHYDRO-3' non-polymer  38  24 M
IN1      .   'PROPIONIC ACID 2,2-DIHYDROXY-3-(1-GL' non-polymer  47  23 M
IN2      .   'N,N-DIMETHYLCARBAMOYL-ALPHA-AZALYSIN' non-polymer  32  15 M
IN3      .   '1-(N-BENZYLOXYCARBONYL-L-LEUCINYL)-5' non-polymer  73  40 M
IN4      .   'PENTAN                              ' non-polymer  50  26 M
IN5      .   '1-[(3-HYDROXY-METHYL-5-PHOSPHONOOXY ' non-polymer  36  22 M
IN6      .   'N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-3' non-polymer  82  43 M
IN7      .   '[4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENE' non-polymer  47  26 M
IN8      .   '[2-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-Y' non-polymer  46  28 M
IN9      .   '2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2' non-polymer  37  27 M
INA      .   '1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCIN' non-polymer  82  42 M
INB      .   '1-OCTADECYL-2-ACETAMIDO-2-DEOXY-SN-G' non-polymer  88  35 M
INC      .   '2-(ACETYL-HYDROXY-AMINO)-4-METHYL-PE' non-polymer  31  14 M
IND      .   'INDOLE                              ' non-polymer  16   9 M
INN      .   'PENTANOYL)L-3-(TERT-BUTYL)          ' non-polymer  66  29 M
INO      .   '2-HYDROXYISONICOTINIC ACID N-OXIDE  ' non-polymer  15  11 M
INP      .   '4-[[N-[(PHENYLMETHOXY)CARBONYL]-/NL/' non-polymer  85  42 M
INS      .   '1,2,3,4,5,6-HEXAHYDROXY-CYCLOHEXANE ' non-polymer  24  12 M
INU      .   'N-(3-CYCLOPROPYL(5,6,7,8,9,10-HEXAHY' non-polymer  63  34 M
INY      .   'CARPROPAMIDE                        ' non-polymer  38  20 M
IOB      .   '3-IODO-BENZYL ALCOHOL               ' non-polymer  16   9 M
IOP      .   'INDOLYLPROPIONIC ACID               ' non-polymer  24  14 M
IP2      .   'D-MYO-INOSITOL-4,5-DIPHOSPHATE      ' non-polymer  30  20 M
IP3      .   '1-HYDROXY-3-METHYLBUTANE            ' non-polymer  18   6 M
IP4      .   '1-METHYL-2-OXY-5,5-DIMETHYL PYRROLID' non-polymer  22   9 M
IPD      .   'D-MYO-INOSITOL-1-PHOSPHATE          ' non-polymer  27  16 M
IPL      .   'MONOIMIDAZOLE LEXITROPSIN           ' non-polymer  58  31 M
IPM      .   '3-ISOPROPYLMALIC ACID               ' non-polymer  22  12 M
IPN      .   '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer  33  20 M
IPO      .   'PARA-IODO-D-PHENYLALANINE HYDROXAMIC' non-polymer  25  14 M
IPP      .   '(P-IODOPHENYLACETYLAMINO)METHYLPHOSP' non-polymer  26  15 M
IPT      .   'ISOPROPYL-1-BETA-D-THIOGALACTOSIDE  ' D-pyranose   33  15 M
IPY      .   'IMIDAZOLE-PYRROLE POLYAMIDE         ' non-polymer  89  47 M
IQB      .   'N-[2-(4-BROMOCINNAMYLAMINO)ETHYL]-5-' non-polymer  47  27 M
IQP      .   '1-(5-ISOQUINOLINESULFONYL)-2-METHYLP' non-polymer  37  20 M
IQS      .   'N-[2-(METHYLAMINO)ETHYL]-5-ISOQUINOL' non-polymer  33  18 M
IRP      .   '(1S)-1(9-DEAZAHYPOXANTHIN-9YL)1,4-DI' non-polymer  36  23 M
ISA      .   '3-(4-IODO-PHENYL)-2-MERCAPTO-PROPION' non-polymer  21  13 M
ISF      .   'P-(2"-IODO-5"-THENOYL)HYDROTROPIC AC' non-polymer  29  19 M
ISO      .   'PARA-ISOPROPYLANILINE               ' non-polymer  23  10 M
ISP      .   'PHOSPHORYLISOPROPANE                ' non-polymer  15   8 M
ISQ      .   'ISOQUINOLINE                        ' non-polymer  17  10 M
ITM      .   'ISOCITRIC ACID-MAGNESIUM COMPLEX    ' non-polymer  18  14 M
ITR      .   'IMINO-TRYPTOPHAN                    ' L-peptide    24  14 M
ITS      .   'INOSITOL 1,3,4,5-TETRAKISPHOSPHATE  ' non-polymer  36  28 M
ITU      .   'ETHYLISOTHIOUREA                    ' non-polymer  14   6 M
IU5      .   'ISO-URSODEOXYCHOLIC ACID            ' non-polymer  67  28 M
IYG      .   'N-ALPHA-ACETYL-3,5-DIIODOTYROSYLGLYC' non-polymer  35  22 M
IYR      .   '3-IODO-TYROSINE                     ' L-peptide    21  13 M
J77      .   '(METHYLPYRIDAZINE PIPERIDINE ETHYLOX' non-polymer  54  27 M
J78      .   '(METHYLPYRIDAZINE PIPERIDINE PROPYLO' non-polymer  57  28 M
J80      .   '(METHYLPYRIDAZINE PIPERIDINE BUTYLOX' non-polymer  60  29 M
JEN      .   '3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PI' non-polymer  41  21 M
K21      .   '4-[3-{1-(4-BENZYL)PIPERODINYL}PROPIO' non-polymer  62  30 M
KAI      .   '3-CARBOXYMETHYL-4-ISOPROPYL-PYRROLID' L-peptide    29  14 M
KAN      .   'KANAMYCIN A                         ' D-pyranose   69  33 M
KDO      .   '3-DEOXY-D-MANNO-OCT-2-ULOSONIC ACID ' non-polymer  29  16 M
KET      .   '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  35  23 M
KNI      .   '(N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUI' non-polymer  87  46 M
KPH      .   'LYSINE PHOSPHINIC ACID GROUP        ' non-polymer  24  10 M
KTH      .   '2-KETOTHIAZOLE                      ' non-polymer  10   7 M
L04      .   '6-(4"-FLUORO-BIPHENYL-4-YL)-4-(3-MET' non-polymer  99  52 M
LAC      .   'LACTIC ACID                         ' non-polymer  11   6 M
LCS      .   'L-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer  37  22 M
LDP      .   'L-DOPAMINE                          ' non-polymer  22  11 M
LEA      .   'LEVULINIC ACID                      ' non-polymer  16   7 M
LEO      .   'D-LIMONENE 1,2-EPOXIDE              ' non-polymer  27  11 M
LGP      .   'GUANOSINE-5"-MONOPHOSPHAT           ' non-polymer  34  22 M
LI1      .   '1-[2,6,10.14-TETRAMETHYL-HEXADECAN-1' non-polymer 131  45 M
LIP      .   'L-MYO-INOSITOL-1-PHOSPHATE          ' non-polymer  27  16 M
LLY      .   'NZ-(DICARBOXYMETHYL)LYSINE          ' L-peptide    28  16 M
LML      .   'ISOBUTYL MALONIC ACID               ' non-polymer  21  11 M
LMT      .   'DODECYL-BETA-D-MALTOSIDE            ' non-polymer  81  35 M
LNO      .   'L-LEUCYL-HYDROXYLAMINE              ' non-polymer  23  10 M
LOF      .   '3-PHENYL-LACTIC ACID                ' non-polymer  21  12 M
LOL      .   'LEUCINOL                            ' non-polymer  20   8 M
LOM      .   'THIAZOLE                            ' non-polymer   8   5 M
LOV      .   '5-AMINO-4-HYDROXY-2-ISOPROPYL-7-METH' non-polymer  40  16 M
LP1      .   '4-[2-(2-ACETYLAMINO-3-NAPHTALEN-1-YL' non-polymer 116  58 M
LP2      .   'N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALA' non-polymer 116  58 M
LPA      .   'LIPOIC ACID                         ' non-polymer  25  12 M
LPC      .   '[1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONY' non-polymer  77  31 M
LPF      .   '1,1,1-TRIFLUORO-3-((N-ACETYL)-L-LEUC' non-polymer  49  26 M
LPL      .   'LEU-HYDROXYETHYLENE-LEU             ' non-polymer  43  17 M
LPM      .   '6,8-DIMERCAPTO-OCTANOIC ACID AMIDE  ' non-polymer  29  12 M
LTA      .   '4,8-DIAMINO-3-HYDROXY-OCTANOIC ACID ' non-polymer  35  15 M
LTR      .   'L-TRYPTOPHAN                        ' L-peptide    24  14 M
LYC      .   'LYCOPENE                            ' non-polymer  96  40 M
LYM      .   'DEOXY-METHYL-LYSINE                 ' non-polymer  25  10 M
LYT      .   'BUTYLAMINE                          ' non-polymer  16   5 M
LYW      .   '1-AMINO-1-CARBONYL PENTANE          ' non-polymer  20   8 M
LYZ      .   '5-HYDROXYLYSINE                     ' L-peptide    22  10 M
M1A      .   '6-AMINO-1-METHYLPURINE              ' non-polymer  19  11 M
M3L      .   'N-TRIMETHYLLYSINE                   ' L-peptide    31  12 M
M6P      .   'ALPHA-D-MANNOSE-6-PHOSPHATE         ' D-pyranose   27  16 M
M6T      .   'DIPHOSPHAT                          ' non-polymer  45  27 M
M7G      .   '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer  45  29 M
MA1      .   '1,4-DITHIO-ALPHA-D-MANNOSE          ' D-pyranose   24  12 M
MA2      .   '4-METHYLTHIO-ALPHA-D-MANNOSE        ' D-pyranose   27  13 M
MA3      .   'O1-METHYL-4-THIO-ALPHA-D-MANNOSE    ' D-pyranose   27  13 M
MA4      .   'CYCLOHEXYL-HEXYL-BETA-D-MALTOSIDE   ' D-pyranose   79  35 M
MA6      .   '6N-DIMETHYLADENOSINE-5"-MONOPHOSHATE' RNA          40  24 M
MAA      .   'N-METHYLALANINE                     ' non-polymer  15   6 M
MAC      .   'MERCURY ACETATE ION                 ' non-polymer   8   5 M
MAI      .   'DEOXO-METHYLARGININE                ' non-polymer  30  12 M
MAK      .   'ALPHA-KETOMALONIC ACID              ' non-polymer   8   8 M
MAP      .   'MAGNESIUM-5"-ADENYLY-IMIDO-TRIPHOSPH' non-polymer  45  32 M
MAR      .   '4"-EPI-4"-(2-DEOXYFUCOSE)DAUNOMYCIN ' non-polymer  86  47 M
MAS      .   'DIMETHYLAMINOSULFONYL GROUP         ' non-polymer  12   6 M
MAT      .   '2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-' D-pyranose   32  13 M
MBA      .   '2-METHYLBUTYLAMINE                  ' non-polymer  19   6 M
MBG      .   'METHYL-BETA-GALACTOSE               ' D-pyranose   27  13 M
MBH      .   '1-BENZYL-1-METHYL-1-(2-ACETYL)HYDRAZ' non-polymer  28  13 M
MBN      .   'TOLUENE                             ' non-polymer  15   7 M
MBO      .   'MERCURIBENZOIC ACID                 ' non-polymer  14  10 M
MBR      .   'TRIBROMOMETHANE                     ' non-polymer   5   4 M
MCA      .   'METHYLMALONYL-COENZYME A            ' non-polymer  92  55 M
MCD      .   'METHYLMALONYL(CARBADETHIA)-COENZYME ' non-polymer  94  55 M
MCE      .   'CHLOROETHYL GROUP                   ' non-polymer   7   3 M
MCN      .   'PTERIN CYTOSINE DINUCLEOTIDE        ' non-polymer  64  44 M
MCP      .   '2-CARBOXY-4-METHYLPIPERIDINE        ' non-polymer  22  10 M
MCY      .   'N-METHYLCYSTEINE                    ' L-peptide    16   7 M
MD2      .   'N,N"-BIS(2,3-BUTADIENYL)-1,4-BUTANE-' non-polymer  34  14 M
MDA      .   '2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOS' D-pyranose   25  11 M
MDC      .   'N-[2-(1-MALEIMIDYL)ETHYL]-7-DIETHYLA' non-polymer  49  28 M
MDG      .   '7N-METHYL-8-HYDROGUANOSINE-5"-DIPHOS' non-polymer  45  29 M
MDH      .   'N-METHYLDEHYDROBUTYRINE             ' non-polymer  16   7 M
MDL      .   '[DEHYDROXY-N-METHYL-TYROSYL-PROLINYL' non-polymer  69  40 M
MDM      .   'METHYL-O3-(ALPHA-D-MANNOSE)-ALPHA-D-' D-pyranose   48  24 M
MDP      .   'N-CARBOXY-N-METHYL-MURAMIC ACID     ' D-pyranose   38  21 M
MEB      .   'ONE HALF OF PARA-XYLENE             ' non-polymer   9   4 M
MEN      .   'N-METHYL ASPARAGINE                 ' L-peptide    17   9 M
MEV      .   '(R)-MEVALONATE                      ' non-polymer  21  10 M
MF2      .   'CIS-2,6-DIMETHYLMORPHOLINOOCTYLCARBA' non-polymer  49  19 M
MF3      .   '2-AMINO-4-TRIFLUOROMETHYLSULFANYL-BU' L-peptide    17  11 M
MFB      .   'BETA-L-METHYL-FUCOSE                ' D-pyranose   26  12 M
MFD      .   '(2S,3S,8S,9S)-3-AMINO-9-METHOXY-2,6,' non-polymer  53  24 M
MFU      .   'ALPHA-L-METHYL-FUCOSE               ' D-pyranose   26  12 M
MG7      .   '7-METHYLGUANOSINE                   ' non-polymer  37  21 M
MGA      .   'BETA-METHYL-D-GALACTOSIDE           ' D-pyranose   27  13 M
MGD      .   '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer  71  47 M
MGL      .   'O1-METHYL-GLUCOSE                   ' D-pyranose   27  13 M
MGN      .   '2-METHYL-GLUTAMINE                  ' L-peptide    20  10 M
MGT      .   '7N-METHYL-8-HYDROGUANOSINE-5"-TRIPHO' non-polymer  49  33 M
MGY      .   'N-METHYLGLYCINE                     ' L-peptide     9   5 M
MHB      .   '2-((3"-METHYL-4"-HYDROXYPHENYL)AZO)B' non-polymer  30  19 M
MHF      .   '5,10-METHENYL-6,7,8-TRIHYDROFOLIC AC' non-polymer  54  33 M
MHL      .   'N-METHYL-4-HYDROXY-LEUCINE          ' L-peptide    22  10 M
MHM      .   '[7,12-DIETHYL-3,8,13,17-TETRAMETHYL-' non-polymer  73  43 M
MHO      .   'S-OXYMETHIONINE                     ' L-peptide    18   9 M
MHS      .   'N1-METHYLATED HISTIDINE             ' L-peptide    20  11 M
MIA      .   '2-METHYLTHIO-N6-ISOPENTENYL-ADENOSIN' RNA          53  29 M
MIC      .   'ALPHA-METHYLISOCITRIC ACID          ' non-polymer  21  14 M
MID      .   'N==ALPHA==(2-NAPHTHYL-SULFONYL-GLYCY' non-polymer  68  37 M
MIL      .   'MILRINONE                           ' non-polymer  25  16 M
MIM      .   '[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-' non-polymer  95  43 M
MIN      .   'METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCI' non-polymer  62  28 M
MIP      .   'MONOISOPROPYL ESTER PHOSPHONIC ACID ' non-polymer  15   7 M
MIS      .   'MONOISOPROPYLPHOSPHORYLSERINE       ' L-peptide    23  13 M
MIT      .   'ARGATROBAN                          ' non-polymer  70  35 M
MK1      .   'BUTYLAMINOCARBONYL)-4(3-PYRID       ' non-polymer  92  45 M
MKC      .   '6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL ' non-polymer  44  22 M
MLC      .   'MALONYL-COENZYME A                  ' non-polymer  87  54 M
MLY      .   'N-DIMETHYL-LYSINE                   ' L-peptide    27  11 M
MLZ      .   'N-METHYL-LYSINE                     ' L-peptide    24  10 M
MM4      .   'MOLYBDENUM (IV) OXIDE               ' non-polymer   3   3 M
MMC      .   'METHYL MERCURY ION                  ' non-polymer   5   2 M
MMP      .   'N-METHYLMESOPORPHYRIN               ' non-polymer  81  43 M
MMT      .   '5"-O-(DIMETHYLAMINO)-THYMIDINE      ' non-polymer  39  20 M
MN1      .   '4-CARBOXYPIPERIDINE                 ' non-polymer  19   9 M
MN2      .   '1-CARBOXYETHYLAMINOMETHYL-4-AMINOMET' non-polymer  31  15 M
MN7      .   '1-CARBOXY-4-ISOBUTYLAMINOMETHYLBENZE' non-polymer  31  15 M
MN8      .   '2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BE' non-polymer  38  21 M
MNA      .   '2-O-METHYL-5-N-ACETYL-ALPHA-D- NEURA' non-polymer  42  22 M
MNC      .   'METHYL ISOCYANIDE                   ' non-polymer   6   3 M
MNG      .   'MENOGARIL                           ' non-polymer  70  39 .
MNL      .   '4,N-DIMETHYLNORLEUCINE              ' non-polymer  27  10 M
MNO      .   '(3S)-N-METHANESULFONYL-3-({1-[N-(2-N' non-polymer  70  38 M
MNP      .   '2-(3-NITROPHENYL)ACETIC ACID        ' non-polymer  19  13 M
MNQ      .   'M-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer  34  25 M
MNS      .   '5-(DIMETHYLAMINO)-1-NAPHTHALENESULFO' non-polymer  31  17 M
MNT      .   '2"(3")-O-N-METHYLANTHRANILOYL-ADENOS' non-polymer  55  36 M
MNV      .   'N-METHYL-C-AMINO VALINE             ' non-polymer  21   9 M
MO2      .   'MAGNESIUM ION, 2 WATERS COORDINATED ' non-polymer   7   3 M
MO3      .   'MAGNESIUM ION, 3 WATERS COORDINATED ' non-polymer  10   4 M
MOB      .   'ACI                                 ' non-polymer  35  22 M
MOC      .   '2,6-DIAMINO-5-METHYL-4,7-DIOXO-2,3,4' non-polymer  38  22 M
MOL      .   '3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-' non-polymer  39  20 M
MOO      .   'MOLYBDATE ION                       ' non-polymer   5   5 M
MOP      .   '4-METHYLPENTANAL                    ' non-polymer  19   7 M
MOR      .   'N-CARBONYLMORPHOLINE                ' non-polymer  17   8 M
MOT      .   'N-[4-[(2,4-DIAMINOFURO[2,3D]PYRIMIDI' non-polymer  52  32 M
MP3      .   '3-PHOSPHOGLYCERIC ACID              ' non-polymer  15  11 M
MPA      .   '(1R)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer  51  19 M
MPB      .   '4-HYDROXY-BENZOIC ACID METHYL ESTER ' non-polymer  19  11 M
MPC      .   '(1S)-MENTHYL HEXYL PHOSPHONATE GROUP' non-polymer  51  19 M
MPH      .   '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer  20  10 M
MPI      .   'IMIDAZO[1,2-A]PYRIDINE              ' non-polymer  16   9 M
MPJ      .   '(1-AMINO-3-METHYLSULFANYL-PROPYL)-PH' non-polymer  21   9 M
MPL      .   'N-METHYL-PYRIDOXAL-5'-PHOSPHATE     ' non-polymer  28  17 M
MPP      .   '3-(3,4-DIMETHOXYPHENYL)PROPIONIC ACI' non-polymer  28  15 M
MPS      .   'METHYLPHOSPHINIC ACID               ' non-polymer   9   4 M
MQ0      .   '(3-AMINOMETHYL-CINNOLIN-4-YL)-(3,3-D' non-polymer  48  28 M
MQ7      .   'MENAQUINONE-7                       ' non-polymer 112  48 M
MQI      .   '2-METHYL-8-QUINOLINESULFONYL        ' non-polymer  22  14 M
MR2      .   '3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCH' non-polymer  46  31 M
MRC      .   'MUPIROCIN                           ' non-polymer  78  35 M
MRP      .   '3-O-METHYL-ALPHA-L-RHAMNOPYRANOSIDE ' D-pyranose   26  12 M
MS2      .   '2,2-DICHLORO-1-METHANESULFINYL-3-MET' non-polymer  37  21 M
MSA      .   '(2-S-METHYL) SARCOSINE              ' L-peptide    13   7 M
MSB      .   '1-METHYLOXY-4-SULFONE-BENZENE       ' non-polymer  18  11 M
MSH      .   '3-METHANESULFONYL-HEXANE            ' non-polymer  26  10 M
MSU      .   'SUCCINIC ACID MONOMETHYL ESTER      ' non-polymer  16   9 M
MTA      .   '5"-DEOXY-5"-METHYLTHIOADENOSINE     ' non-polymer  35  20 M
MTB      .   '2-((3"-TERTBUTYL-4"-HYDROXYPHENYL)AZ' non-polymer  39  22 M
MTC      .   '[1,8-DIHYDROXY-11-OXO-13-(2-METHYLTR' non-polymer  43  26 .
MTE      .   'ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-O' non-polymer  36  24 M
MTF      .   'N-METHYLTHIOFORMAMIDE               ' non-polymer   9   4 M
MTS      .   '(4S-TRANS)-4-(METHYLAMINO)-5,6-DIHYD' non-polymer  32  18 M
MTT      .   'MALTOTETRAOSE                       ' non-polymer  87  45 M
MTY      .   'META-TYROSINE                       ' L-peptide    21  12 M
MUG      .   '4-METHYLUMBELLIFERYL-ALPHA-D-GLUCOSE' non-polymer  42  24 M
MUP      .   'METHOXYUNDECYLPHOSPHINIC ACID       ' non-polymer  42  16 M
MUR      .   'MURAMIC ACID                        ' D-pyranose   33  17 M
MW2      .   'MANGANESE DIHYDRATE ION             ' non-polymer   7   3 M
MXA      .   '6-(2,5-DIMETHOXY-BENZYL)-5-METHYL-PY' non-polymer  43  24 M
MXY      .   '2-O-METHYL FUCOSE                   ' D-pyranose   26  12 M
MYG      .   'GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITO' non-polymer  46  23 M
MYT      .   'METYRAPONE                          ' non-polymer  31  17 M
MZM      .   '5-ACETAMIDO-4-METHYL-1,3,4-THIADIAZO' non-polymer  23  14 M
N5M      .   'ANY 5"-MONOPHOSPHATE NUCLEOTIDE     ' RNA          21  12 M
N1T      .   'DIPHOSPHAT                          ' non-polymer  43  26 M
N25      .   '1,3-BIS-(4-METHOXY-BENZENESULFONYL)-' non-polymer  61  34 M
N2B      .   'ETHYLBENZENE                        ' non-polymer  18   8 M
N3T      .   'DIPHOSPHAT                          ' non-polymer  43  26 M
N4B      .   'N-BUTYLBENZENE                      ' non-polymer  24  10 M
NA5      .   'SODIUM ION, 5 WATERS COORDINATED    ' non-polymer  16   6 M
NA6      .   'SODIUM ION, 6 WATERS COORDINATED    ' non-polymer  19   7 M
NAA      .   'N-ACETYL-D-ALLOSAMINE               ' D-pyranose   30  15 M
NAB      .   '2-((4"-HYDROXYNAPHTHYL)-AZO)BENZOIC ' non-polymer  33  22 M
NAC      .   '3-ACETYL PYRIDINE ADENINE DINUCLEOTI' non-polymer  71  44 M
NAE      .   'NICOTINAMIDE ADENINE DINUCLEOTIDE AC' non-polymer  78  48 M
NAF      .   'M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRI' non-polymer  32  17 M
NAH      .   'NICOTINAMIDE-ADENINE-DINUCLEOTIDE   ' non-polymer  70  44 M
NAL      .   'BETA-(2-NAPHTHYL)-ALANINE           ' non-polymer  28  16 M
NAM      .   'NAM NAPTHYLAMINOALANINE             ' non-polymer  29  16 M
NAN      .   '5-N-ACETYL-ALPHA-D-NEURAMINIC ACID  ' non-polymer  39  21 M
NAQ      .   'NICOTINAMIDE ADENINE DINUCLEOTIDE 3-' non-polymer  84  50 M
NAR      .   'NARINGENIN                          ' non-polymer  32  20 M
NAS      .   '2-NAPHTHALENESULFONIC ACID          ' non-polymer  21  14 M
NAW      .   'SODIUM ION, 3 WATERS COORDINATED    ' non-polymer  10   4 M
NAX      .   'BETA-6-HYDROXY-1,4,5,6-TETRHYDRONICO' non-polymer  74  45 M
NBD      .   'N6-BENZYL-NICOTINAMIDE-ADENINE-DINUC' non-polymer  83  51 M
NBE      .   'NITROSOBENZENE                      ' non-polymer  13   8 M
NBG      .   '1-N-ACETYL-BETA-D-GLUCOSAMINE       ' D-pyranose   30  15 M
NBP      .   'NICOTINAMIDE 8-BROMO-ADENINE DINUCLE' non-polymer  73  49 M
NBU      .   'N-BUTANE                            ' non-polymer  14   4 M
NBZ      .   'NITROBENZENE                        ' non-polymer  14   9 M
NCA      .   'NICOTINAMIDE                        ' non-polymer  15   9 M
NCM      .   'NORCAMPHOR                          ' non-polymer  18   8 M
NCR      .   '2-NITRO-P-CRESOL                    ' non-polymer  18  11 M
NCS      .   'SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDR' non-polymer  84  48 M
NDC      .   'NICOTINAMIDE ADENINE DINUCLEOTIDE CY' non-polymer  85  51 M
NDD      .   '2,6-DICARBOXYNAPHTHALENE            ' non-polymer  22  16 M
NDO      .   'NICOTINAMIDE-(6-DEAMINO-6-HYDROXY-AD' non-polymer  72  48 M
NDT      .   '2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1' non-polymer  34  21 M
NEB      .   '2-DEOXY-D-STREPTAMINE               ' non-polymer  26  11 M
NEC      .   'ADENOSIN                            ' non-polymer  38  22 M
NED      .   '2,6-DIAMINO-2,6-DIDEOXY-ALPHA-D-GLUC' D-pyranose   28  12 M
NEN      .   '1-ETHYL-PYRROLIDINE-2,5-DIONE       ' non-polymer  18   9 M
NEO      .   'NEOPTERIN                           ' non-polymer  29  18 M
NEP      .   'N1-PHOSPHONOHISTIDINE               ' L-peptide    20  14 M
NET      .   'TETRAETHYLAMMONIUM ION              ' non-polymer  29   9 M
NEV      .   'NEVIRAPINE                          ' non-polymer  34  20 M
NF       .   'N,N"-(3,7-DIAZANONYLENE)-BIS-NAPHTHA' non-polymer  69  39 M
NFA      .   'PHENYLALANINE AMIDE                 ' non-polymer  23  12 M
NFP      .   '3-AMINO-5-PHENYLPENTANE             ' non-polymer  29  12 M
NGA      .   'N-ACETYL-D-GALACTOSAMINE            ' D-pyranose   30  15 M
NGL      .   'ACETYLGALACTOSAMINE-4-SULFATE       ' D-pyranose   33  19 M
NGS      .   'N-ACETYL-D-GLUCOSAMINE-6-SULFATE GRO' D-pyranose   33  19 M
NGU      .   'U-58872, HYDROXY DERIVATIVE OF NOGAL' non-polymer 106  57 M
NHD      .   'NICOTINAMIDE PURIN-6-OL-DINUCLEOTIDE' non-polymer  69  44 M
NHM      .   'S-(2-OXO)PENTADECYLCOA              ' non-polymer 124  64 M
NHP      .   '4-(2-AMINOPHENYLTHIO)-BUTYLPHOSPHONI' non-polymer  30  16 M
NHR      .   '2-{4-[2-(2-AMINO-4-HYDROXY-QUINAZOLI' non-polymer  55  35 M
NHS      .   '10-FORMYL-5,8,10-TRIDEAZAFOLIC ACID ' non-polymer  54  35 M
NI1      .   'NICKEL ION, 1 WATER COORDINATED     ' non-polymer   4   2 M
NI2      .   'NICKEL (II) ION, 2 WATERS COORDINATE' non-polymer   7   3 M
NIC      .   'NITROISOCITRIC ACID                 ' non-polymer  17  13 M
NIO      .   'NICOTINIC ACID                      ' non-polymer  13   9 M
NIP      .   '4-HYDROXY-5-IODO-3-NITROPHENYLACETYL' non-polymer  39  23 M
NIT      .   '4-NITROANILINE                      ' non-polymer  16  10 M
NIU      .   '6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PH' non-polymer  44  22 .
NIV      .   'NEVIRAPINE                          ' non-polymer  34  20 .
NLP      .   '(1-AMINO-PENTYL)-PHOSPHONIC ACID    ' non-polymer  22  10 M
NMA      .   'N-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXY' non-polymer  38  22 M
NMB      .   '2,7-DIBENZYL-1,1-DIOXO-3,6-BIS-PHENO' non-polymer  75  41 M
NMC      .   'N-CYCLOPROPYLMETHYL GLYCINE         ' L-peptide    18   8 M
NMQ      .   'N-METHYL O-NITROPHENYL AMINOETHYLDIP' non-polymer  37  26 M
NMX      .   'NITROMETHYLDETHIA COENZYME A        ' non-polymer  84  51 M
NNO      .   '6-HYDROXYISONICOTINIC ACID N-OXIDE  ' non-polymer  15  11 M
NO1      .   'NITROGEN OXIDE                      ' non-polymer   2   2 M
NOA      .   'NAPHTHYLOXYACETIC ACID              ' non-polymer  24  15 M
NOD      .   'N-ETHYLHYDROXY-DOXORUBICIN          ' non-polymer  75  42 .
NOJ      .   '1-DEOXYNOJIRIMYCIN                  ' non-polymer  24  11 M
NON      .   'METHYL NONANOATE (ESTER)            ' non-polymer  32  12 M
NOP      .   'PYRIDOXAL-5"-PHOSPHATE-N-OXIDE      ' non-polymer  25  17 M
NOR      .   'CYCLOHEXYL-NORSTATINE               ' non-polymer  42  17 M
NOS      .   'INOSINE                             ' non-polymer  31  19 M
NOV      .   'NOVOBIOCIN                          ' non-polymer  80  44 M
NOX      .   'N-(PARA-GLUTARAMIDOPHENYL-ETHYL)-PIP' non-polymer  49  24 M
N4H      .   '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer  39  22 M
NP3      .   '1-[2-DEOXY-RIBOFURANOSYL]-1H-[3-NITR' DNA          30  19 M
NPA      .   '2-(4-HYDROXY-3-NITROPHENYL)ACETIC AC' non-polymer  20  14 M
NPC      .   '4-HYDROXY-3-NITROPHENYLACETYL-EPSILO' non-polymer  39  22 M
NPE      .   '5-(PARA-NITROPHENYL PHOSPHONATE)-PEN' non-polymer  32  20 M
NPH      .   'CYSTEINE-METHYLENE-CARBAMOYL-1,10-PH' L-peptide    36  24 M
NPI      .   '2-AMINOPIMELIC ACID                 ' non-polymer  23  12 M
NPL      .   'N-METHYL-4-DEOXY-4-AMINO-PYRIDOXAL-5' non-polymer  31  17 M
NPN      .   'N-PROPYL ISOCYANIDE                 ' non-polymer  12   5 M
NPO      .   'P-NITROPHENOL                       ' non-polymer  15  10 M
NPP      .   'N-(2-AMINO-ETHYL)-4,6-DINITRO-N"-(2,' non-polymer  55  28 M
NPT      .   'NEOPENTYLAMINE                      ' non-polymer  19   6 M
NPY      .   'NAPHTHYL GROUP                      ' non-polymer  17  10 M
NS1      .   'DIHYDRO-NEUROSPORENE                ' non-polymer 102  40 M
NS5      .   'DIHYDRO-NEUROSPORENE                ' non-polymer 102  40 M
NSA      .   '2,2-DICHLORO-N-PHENYL-ACETAMIDE     ' non-polymer  19  12 M
NTA      .   'NITRILOTRIACETIC ACID               ' non-polymer  19  13 M
NTB      .   'TERTIARY-BUTYLAMINO GROUP           ' non-polymer  15   5 M
NTC      .   '2-HYDROXY-2-NITROMETHYL SUCCINIC ACI' non-polymer  18  13 M
NTM      .   'QUINOLINIC ACID                     ' non-polymer  15  12 M
NTP      .   'HEPARIN PENTASACCHARIDE             ' non-polymer 151 100 M
NTS      .   'NAPHTHALENE TRISULFONATE            ' non-polymer  27  22 M
NTZ      .   'NOJIRIMYCINE TETRAZOLE              ' non-polymer  24  14 M
NU1      .   '8-HYDROXY-2-METHYL-3-HYDRO-QUINAZOLI' non-polymer  21  13 M
NVA      .   'NORVALINE                           ' L-peptide    16   7 M
NVI      .   '1-VINYLIMIDAZOLE                    ' non-polymer  14   7 M
O2       .   'OXYGEN MOLECULE                     ' non-polymer   2   2 M
O4M      .   'MANGANESE TETRAHYDRATE ION          ' non-polymer  13   5 M
OAP      .   '4-(S)-[(1-OXO-7-PHENYLHEPTYL)AMINO]-' non-polymer  72  36 M
OAR      .   'N-(4-AMINO-5-HYDROXY-PENTYL)-GUANIDI' non-polymer  27  11 M
OBN      .   'OUABAIN                             ' non-polymer  85  41 M
OC1      .   'CALCIUM ION, 1 WATER COORDINATED    ' non-polymer   4   2 M
OC2      .   'CALCIUM ION, 2 WATERS COORDINATED   ' non-polymer   7   3 M
OC4      .   'CALCIUM ION, 4 WATERS COORDINATED   ' non-polymer  13   5 M
OC5      .   'CALCIUM ION, 5 WATERS COORDINATED   ' non-polymer  16   6 M
OC6      .   'CALCIUM ION, 6 WATERS COORDINATED   ' non-polymer  19   7 M
OC7      .   'CALCIUM ION, 7 WATERS COORDINATED   ' non-polymer  22   8 M
OCL      .   'COBALT ION, 1 WATER COORDINATED     ' non-polymer   4   2 M
OCM      .   'COBALT ION, 3 WATERS COORDINATED    ' non-polymer  10   4 M
OCN      .   'COBALT ION, 2 WATERS COORDINATED    ' non-polymer   7   3 M
OCO      .   'COBALT ION,6 WATERS COORDINATED     ' non-polymer  19   7 M
OCP      .   'OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLC' non-polymer  97  39 M
OCT      .   'N-OCTANE                            ' non-polymer  26   8 M
OCY      .   'HYDROXYETHYLCYSTEINE                ' L-peptide    18   9 M
ODS      .   '4-METHYLPIPERAZIN-1-YL CARBONYL GROU' non-polymer  20   9 M
OET      .   'ETHYL GROUP                         ' non-polymer   7   2 M
OF1      .   'FERROUS ION, 1 WATER COORDINATED    ' non-polymer   4   2 M
OFO      .   'HYDROXY DIIRON-OXO MOIETY           ' non-polymer   5   4 M
OHE      .   'HYDROXYETHYL GROUP                  ' non-polymer   8   3 M
OHO      .   'CYCLOHEXANE AMINOCARBOXYLIC ACID    ' non-polymer  22  10 M
OHT      .   '4-HYDROXYTAMOXIFEN                  ' non-polymer  58  29 M
OIC      .   'OCTAHYDROINDOLE-2-CARBOXYLIC ACID   ' L-peptide    26  11 M
OIP      .   '2"-DEOXY-INOSINIC ACID              ' DNA          32  21 M
OLE      .   '2-HYDROXY-4-METHYL-PENTANOIC ACID   ' non-polymer  20   9 M
OLI      .   'OLEIC ACID                          ' non-polymer  53  20 M
OLO      .   'OLOMOUCINE                          ' non-polymer  40  22 M
OMD      .   '2-(3,6-DIHYDROXYPHENYL)ACETIC ACID  ' non-polymer  19  12 M
OMP      .   'OROTIDINE-5"-MONOPHOSPHATE          ' RNA          33  23 M
OMT      .   'S-DIOXYMETHIONINE                   ' L-peptide    19  10 M
ONL      .   '5-OXO-L-NORLEUCINE                  ' L-peptide    18   9 M
ONP      .   'O-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer  34  25 M
OPG      .   'OXIRANPSEUDOGLUCOSE                 ' non-polymer  24  12 M
OPH      .   '2-HYDROXY-3-PHENYL-PROPIONIC ACID ME' non-polymer  25  13 M
OPR      .   'C-(3-OXOPROPYL)ARGININE             ' non-polymer  31  15 M
ORO      .   'OROTIC ACID                         ' non-polymer  14  11 M
ORP      .   '2-DEOXY-5-PHOSPHONO-RIBOSE          ' non-polymer  22  13 M
OSS      .   '6-(HYDROXYETHYLDITHIO)-8-(AMINOMETHY' non-polymer  40  18 M
OTB      .   'TERTIARY-BUTOXYFORMIC ACID          ' non-polymer  17   8 M
OTE      .   '2-{2-[2-(2-OCTYLOXY-ETHOXY)-ETHOXYL]' non-polymer  55  21 M
OTG      .   'ORTHO-TOLUOYLGLUCOSAMINE            ' D-pyranose   40  21 M
OVA      .   '3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-[' non-polymer  47  21 M
OXA      .   'OXYDIMETHYLENE GROUP                ' non-polymer   7   3 M
OXE      .   'ORTHO-XYLENE                        ' non-polymer  18   8 M
OXL      .   'OXALATE ION                         ' non-polymer   6   6 M
OXP      .   '2-OXO-3-PENTENOIC ACID              ' non-polymer  13   8 M
OXS      .   '2-OXALOSUCCINIC ACID                ' non-polymer  16  13 M
P24      .   '1-(AMINOETHYL)AMINO-4-AMINOBUTANE   ' non-polymer  26   9 M
P28      .   '3",5"-DINITRO-N-ACETYL-L-THYRONINE  ' non-polymer  43  29 M
P3M      .   '1-3 SUGAR RING OF PENTAMANNOSYL 6-PH' non-polymer  69  38 M
P4C      .   'O-ACETALDEHYDYL-HEXAETHYLENE GLYCOL ' non-polymer  50  22 M
P4P      .   'TETRAPHENYLPHOSPHONIUM              ' non-polymer  45  25 M
P5P      .   'RIBOSIDE-5"-MONOPHOSPHAT            ' non-polymer  33  22 M
PA1      .   'PAROMOMYCIN (RING 1)                ' D-pyranose   25  12 M
PA2      .   'PAROMOMYCIN (RING 2)                ' non-polymer  24  10 M
PA3      .   'PAROMOMYCIN (RING 3)                ' non-polymer  18   8 M
PA4      .   'PAROMOMYCIN (RING 4)                ' non-polymer  26  12 M
PAA      .   '(N-METHYLPYRIDYL)ACETIC ACID        ' non-polymer  20  11 M
PAB      .   '4-AMINOBENZOIC ACID                 ' non-polymer  16  10 M
PAC      .   '2-PHENYLACETIC ACID                 ' non-polymer  17  10 M
PAD      .   '5-BETA-D-RIBOFURANOSYLPICOLINAMIDE A' non-polymer  70  44 M
PAG      .   '2-PHOSPHO-D-GLYCERIC ACID           ' non-polymer  15  11 M
PAH      .   'PHOSPHONOACETOHYDROXAMIC ACID       ' non-polymer  13   9 M
PAL      .   'N-(PHOSPHONACETYL)-L-ASPARTIC ACID  ' non-polymer  22  16 M
PAO      .   'N-(PHOSPHONOACETYL)-L-ORNITHINE     ' L-peptide    26  15 M
PAP      .   '3"-PHOSPHATE-ADENOSINE-5"-DIPHOSPHAT' non-polymer  42  31 M
PAQ      .   '2-OXY-4-HYDROXY-5-(2-HYDRAZINOPYRIDI' L-peptide    33  21 M
PBA      .   'PHENYLETHANE BORONIC ACID           ' non-polymer  22  11 M
PBB      .   'S-(4-BROMOBENZYL)CYSTEINE           ' L-peptide    22  14 M
PBM      .   'TRIMETHYL LEAD ION                  ' non-polymer  13   4 M
PBN      .   '4-PHENYLBUTYLAMINE                  ' non-polymer  26  11 M
PBP      .   '1-(4-BROMO-PHENYL)-ETHANONE         ' non-polymer  17  10 M
PBZ      .   'P-AMINO BENZAMIDINE                 ' non-polymer  20  10 M
PC       .   'PHOSPHOCHOLINE                      ' non-polymer  24  11 M
PC2      .   'DI-STEAROYL-3-SN-PHOSPHATIDYLCHOLINE' non-polymer 142  54 M
PCB      .   '4,4"-BIS([H]METHYLSULFONYL)-2,2",5,5' non-polymer  34  24 M
PCD      .   'MOLYBDOPTERIN CYTOSINE DINUCLEOTIDE ' non-polymer  74  48 M
PCG      .   'CYCLIC GUANOSINE MONOPHOSPHATE      ' non-polymer  34  23 M
PCL      .   'PLATINUM(II) DI-CHLORIDE            ' non-polymer   3   3 M
PCM      .   '1-[N[(PHENYLMETHOXY)CARBONYL]-L-LEUC' non-polymer  85  43 M
PCP      .   '1-ALPHA-PYROPHOSPHORYL-2-ALPHA,3-ALP' non-polymer  32  22 M
PCR      .   'P-CRESOL                            ' non-polymer  16   8 M
PCU      .   'CU(II)MESO(4-N-TETRAMETHYLPYRIDYL)PO' non-polymer  89  53 M
PD1      .   '1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHE' non-polymer  79  38 .
PDA      .   '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  35  20 M
PDC      .   'PYRIDINE-2,6-DICARBOXYLIC ACID      ' non-polymer  15  12 M
PDO      .   '1,3-PROPANDIOL                      ' non-polymer  13   5 M
PDP      .   'PYRIDOXAL-5"-DIPHOSPHATE            ' non-polymer  28  20 M
PDT      .   '1,3-PROPANEDITHIOL                  ' non-polymer  13   5 M
PDU      .   '5(1-PROPYNYL)-2"-DEOXYURIDINE-5-MONO' DNA          39  22 M
PE2      .   '9-(4-HYDROXY-3-(HYDROXYMETHYL)BUT-1-' non-polymer  33  18 M
PEA      .   '2-PHENYLETHYLAMINE                  ' non-polymer  21   9 M
PEB      .   'PHYCOERYTHROBILIN                   ' non-polymer  81  43 M
PEC      .   'S,S-PENTYLTHIOCYSTEINE              ' L-peptide    27  12 M
PEE      .   '2-HEXADEC-11-ENYLO                  ' non-polymer 124  49 M
PEG      .   'DI(HYDROXYETHYL)ETHER               ' non-polymer  17   7 M
PEO      .   'HYDROGEN PEROXIDE                   ' non-polymer   4   2 M
PEP      .   '2-PHOSPHOPYRUVIC ACID               ' non-polymer  14  10 M
PET      .   '1,5-DI(4-AMIDINOPHENOXY)-3-OXA-PENTA' non-polymer  47  25 M
PFB      .   '2,3,4,5,6-PENTAFLUOROBENZYL ALCOHOL ' non-polymer  16  13 M
PFG      .   '10-PARPARGYL-5,8-DIDEAZAFOLATE-4-GLU' non-polymer 101  62 M
PFM      .   '1-AMINO-7-(2-METHYL-3-OXIDO-5-((PHOS' non-polymer  41  25 M
PFZ      .   '1-(N-IMIDAZOLYL)-2-HYDROXY-2-(2,3-DI' non-polymer  44  22 M
PG4      .   'TETRAETHYLENE GLYCOL                ' non-polymer  31  13 M
PG5      .   '1-METHOXY-2-[2-(2-METHOXY-ETHOXY]-ET' non-polymer  30  12 M
PG6      .   '1-(2-METHOXY-ETHOXY)-2-{2-[2-(2-METH' non-polymer  44  18 M
PGC      .   'O-PHOSPHOGLYCOLOHYDROXAMATE         ' non-polymer  14  10 M
PGD      .   '2-AMINO-5,6-DIMERCAPTO-7-METHYL-3,7,' non-polymer  69  47 M
PGE      .   'TRIETHYLENE GLYCOL                  ' non-polymer  24  10 M
PGL      .   'AMINOMETHYLENEPHOSPHINIC ACID       ' non-polymer  11   5 M
PGO      .   '1,2-PROPANEDIOL                     ' non-polymer  13   5 M
PGP      .   'GUANOSINE-3",5"-DIPHOSPHATE         ' RNA          38  27 M
PGS      .   'GUANOSINE-5"-MONOPHOSPHAT           ' non-polymer  38  27 M
PGU      .   '4-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  40  24 M
PGY      .   'PHENYLGLYCINE                       ' L-peptide    17  10 M
PH1      .   '1,2-[DI-2,6,10,14-TETRAMETHYL-HEXADE' non-polymer 133  45 M
PH2      .   '2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-' non-polymer  23  14 M
PHA      .   'PHENYLALANINAL                      ' non-polymer  20  11 M
PHC      .   'N-METHYL-N-(METHYLBENZYL)FORMAMIDE  ' non-polymer  25  12 M
PHD      .   'ASPARTYL PHOSPHATE                  ' L-peptide    16  12 M
PHG      .   'PHENYLMERCURY                       ' non-polymer  12   7 M
PHI      .   'IODO-PHENYLALANINE                  ' L-peptide    20  12 M
PHL      .   'L-PHENYLALANINOL                    ' non-polymer  21  11 M
PHM      .   'PHENYLALANYLMETHANE                 ' non-polymer  24  12 M
PHN      .   '1,10-PHENANTHROLINE                 ' non-polymer  22  14 M
PHP      .   '(2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMI' non-polymer 105  55 M
PHT      .   'PHTHALIC ACID                       ' non-polymer  16  12 M
PHY      .   '1(S)-AMINOETHYL-(2-CARBOXYPROPYL)PHO' non-polymer  28  16 M
PI       .   'HYDROGENPHOSPHATE ION               ' non-polymer   6   5 M
PI1      .   '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer 102  49 M
PI2      .   '2-{11-[1-HYDROXY-2-(3-METHYL-BUTYLAM' non-polymer  68  32 M
PI3      .   '11-[1-HYDROXY-2-(3-METHYL-BUTYLAMINO' non-polymer  68  31 M
PI4      .   '1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2-' non-polymer  82  39 M
PI5      .   'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 102  49 M
PI6      .   '[1-BENZYL-3-(8-SEC-BUTYL-7,10-DIOXO-' non-polymer  91  43 M
PI7      .   'N-[3-(8-SEC-BUTYL-7,10-DIOXO-2-OXA-6' non-polymer 101  48 M
PID      .   'PERIDININ                           ' non-polymer  96  46 M
PIG      .   '2-[2-(2-HYDROXY-ETHOXY)-ETHOXY]-ETHA' non-polymer  24  10 M
PIM      .   '4-PHENYL-1H-IMIDAZOLE               ' non-polymer  19  11 M
PIN      .   'PIPERAZINE-N,N"-BIS(2-ETHANESULFONIC' non-polymer  34  18 M
PIP      .   'PIPERIDINE                          ' non-polymer  17   6 M
PIR      .   '2-(4-AMINO-PHENYL)-5-HYDROXYMETHYL-P' non-polymer  32  16 M
PIV      .   'PIVALIC ACID                        ' non-polymer  16   7 M
PKF      .   'CARBOBENZOXY-PRO-LYS-PHE-Y(PO2)-ALA-' non-polymer 103  52 M
PL1      .   'COBALT (III)-DEGLYCOPEPLEOMYCIN     ' non-polymer 148  80 M
PLA      .   '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  40  24 M
PLC      .   'DIUNDECYL PHOSPHATIDYL CHOLINE      ' non-polymer 106  42 M
PLE      .   'LEUCINE PHOSPHINIC ACID             ' non-polymer  23   9 M
PLG      .   'N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOS' non-polymer  31  19 M
PLH      .   'METHYLAMINO-PHENYLALANYL-LEUCYL-HYDR' non-polymer  52  25 M
PLS      .   '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer  35  21 M
PLT      .   '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer  47  29 M
PLU      .   'LEUCINE PHOSPHONIC ACID             ' non-polymer  22  10 M
PLY      .   'PALMITOYL                           ' non-polymer  48  17 M
PMA      .   'PYROMELLITIC ACID                   ' non-polymer  20  18 M
PMB      .   'PARA-MERCURY-BENZENESULFONIC ACID   ' non-polymer  15  11 M
PME      .   'N-L-ALPHA-ASPARTYL L-PHENYLALANINE 1' non-polymer  38  21 M
PMS      .   'BENZYLSULFINIC ACID                 ' non-polymer  18  10 M
PMY      .   'AGLYCON OF PEPLOMYCIN               ' non-polymer 144  77 M
PNA      .   '4"-NITROPHENYL-ALPHA-D-MANNOPYRANOSI' D-pyranose   36  21 M
PNB      .   '4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYC' non-polymer  40  24 M
PNC      .   'PARA-NITROBENZYL GLUTARYL GLYCINIC A' non-polymer  39  23 M
PNG      .   '4"-NITROPHENYL-ALPHA-D-GLUCOPYRANOSI' D-pyranose   36  21 M
PNL      .   'PROPANAL                            ' non-polymer  10   4 M
PNO      .   'P-METHYL AMINOPHOSPHINIC ACID       ' non-polymer  11   5 M
PNP      .   'METHYL-PHOSPHONIC ACID MONO-(4-NITRO' non-polymer  21  14 M
PNQ      .   'P-NITROPHENYL AMINOETHYLDIPHOSPHATE ' non-polymer  34  25 M
PNT      .   '1,3-BIS(4-AMIDINOPHENOXY)PENTANE    ' non-polymer  49  25 M
POB      .   '2-[(1-AMINO-ETHYL)-PHOSPHATE-PHOSPHI' non-polymer  29  17 M
POC      .   'PHOSPHOCHOLINE                      ' non-polymer  24  11 M
POL      .   'N-PROPANOL                          ' non-polymer  12   4 M
POM      .   'CIS-5-METHYL-4-OXOPROLINE           ' L-peptide    18   9 M
POR      .   'PORPHYRIN FE(III)                   ' non-polymer  37  25 .
POS      .   '1-[[(4-PHENOXYPHENYL)SULFONYL]AMINO]' non-polymer  70  38 M
PP1      .   '1-TER-BUTYL-3-P-TOLYL-1H-PYRAZOLO[3,' non-polymer  40  21 M
PP4      .   '(2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-' non-polymer  70  38 M
PP5      .   '(2S)-[1-((N-(NAPHTHALENEACETYL))-L-V' non-polymer  70  38 M
PP6      .   'METHYL[CYCLO-7[(2R)-((N-VALYL)AMINO)' non-polymer  71  39 M
PP7      .   'CYCLO[(2S)-2-[[(1R)-1-(N-(L-N-(3-MET' non-polymer  90  44 M
PP8      .   '2-[(1R)-1-(N-(3-METHYLBUTANOYL)-L-VA' non-polymer  89  43 M
PP9      .   'PROTOPORPHYRIN IX                   ' non-polymer  74  42 M
PPB      .   '1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-P' non-polymer  59  32 M
PPC      .   '5-PHOSPHORIBOSYL-1-(BETA-METHYLENE) ' non-polymer  32  22 M
PPD      .   '2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOX' non-polymer  37  23 M
PPE      .   '4-[(1,3-DICARBOXY-PROPYLAMINO)-METHY' non-polymer  41  25 M
PPG      .   '4-(2-AMINO-ETHOXY)-2-[(3-HYDROXY-2-M' non-polymer  45  26 M
PPH      .   'PHENYLALANINE PHOSPHINIC ACID       ' non-polymer  23  12 M
PPI      .   'PROPANOIC ACID                      ' non-polymer  10   5 M
PPL      .   'PIPERIDINE-2-CARBOXYLIC ACID TERT-BU' non-polymer  33  13 M
PPM      .   'PHOSPHONOMETHYL GROUP               ' non-polymer   7   5 M
PPN      .   'PARA-NITROPHENYLALANINE             ' L-peptide    22  14 M
PPO      .   '3H-PYRAZOLO[4,3-D]PYRIMIDIN-7-OL    ' non-polymer  14  10 M
PPP      .   '3-PHENYL-1,2-PROPANDIOL             ' non-polymer  23  11 M
PPS      .   '3"-PHOSPHATE-ADENOSINE-5"-PHOSPHATE ' non-polymer  42  31 M
PPT      .   '3-(P-TOLYL)PROPIONIC ACID           ' non-polymer  23  12 M
PPX      .   '[PHENYLALANINYL-PROLINYL]-[2-(PYRIDI' non-polymer  55  28 M
PPY      .   '3-PHENYLPYRUVIC ACID                ' non-polymer  19  12 M
PQN      .   'PHYLLOQUINONE                       ' non-polymer  79  33 M
PQQ      .   'PYRROLOQUINOLINE QUINONE            ' non-polymer  27  24 M
PR3      .   'S,S-PROPYLTHIOCYSTEINE              ' non-polymer  21  10 M
PRA      .   '3-PHENYLPROPYLAMINE                 ' non-polymer  24  10 M
PRB      .   '13-ACETYLPHORBOL                    ' non-polymer  59  29 .
PRE      .   'PREPHENIC ACID                      ' non-polymer  24  16 M
PRH      .   '6-HYDROXY-1,6-DIHYDRO PURINE NUCLEOS' non-polymer  34  19 M
PRL      .   'PROFLAVIN                           ' non-polymer  27  16 M
PRP      .   'ALPHA-PHOSPHORIBOSYLPYROPHOSPHORIC A' non-polymer  30  22 M
PRR      .   '3-(METHYL-PYRIDINIUM)ALANINE        ' L-peptide    21  12 M
PRS      .   'THIOPROLINE                         ' L-peptide    14   7 M
PSA      .   '3-HYDROXY-4-AMINO-5-PHENYLPENTANOIC ' non-polymer  29  15 M
PSE      .   'O-PHOSPHOETHANOLAMINE               ' non-polymer  18  10 M
PSF      .   '1,2-DICAPROYL-SN-PHOSPHATIDYL-L-SERI' non-polymer  62  30 M
PSI      .   '2-(2-{5-[2-(2-AMINO-PROPIONYLAMINO)-' non-polymer  88  41 M
PSO      .   '4"-HYDROXYMETHYL-4,5",8-TRIMETHYLPSO' non-polymer  33  19 M
PSS      .   'ETHYLAMINOBENZYLMETHYLCARBONYL GROUP' non-polymer  27  13 M
PST      .   'THYMIDINE-5"-THIOPHOSPHATE          ' non-polymer  34  21 M
PT2      .   '1,10-PHENANTHROLINE-PLATINUM(II)ETHY' non-polymer  33  19 M
PTA      .   '[(1-AMINO-3-METHYL-BUTYL)-HYDROXY-PH' non-polymer  27  13 M
PTE      .   'TUNGSTOPTERIN COFACTOR              ' non-polymer  79  52 M
PTH      .   'CE1-METHYLENE-HYDROXY-PHOSPHOTYROSIN' L-peptide    28  18 M
PTN      .   'PLATINUM TRIAMINE ION               ' non-polymer  13   4 M
PTO      .   'PSEUDOTROPINE                       ' non-polymer  25  10 M
PTP      .   'THYMIDINE-3",5"-DIPHOSPHATE         ' non-polymer  37  25 M
PTS      .   '(2,3-B)THIOPYRAN-2-SULFON           ' non-polymer  29  17 M
PTT      .   'TUNGSTOPTERIN                       ' non-polymer  73  52 M
PUA      .   'ADENYLATE-3"-PHOSPHATE-[[2"-DEOXY-UR' non-polymer  71  50 M
PUB      .   'PHYCOUROBILIN                       ' non-polymer  83  43 M
PUR      .   'PURINE RIBOSIDE                     ' non-polymer  31  18 M
PUT      .   '1,4-DIAMINOBUTANE                   ' non-polymer  18   6 M
PVA      .   '1-AMINO-2-METHYL-PROPYLPHOSPHONIC AC' non-polymer  19   9 M
PVB      .   'PURVALANOL                          ' non-polymer  54  30 M
PVL      .   'PYRUVOYL GROUP                      ' non-polymer   8   5 M
PXA      .   '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer  33  22 M
PXF      .   '2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-' non-polymer  34  23 M
PXG      .   '3-[O-PHOSPHONOPYRIDOXYL]--AMINO-BENZ' non-polymer  39  25 M
PXY      .   'PARA-XYLENE                         ' non-polymer  18   8 M
PY2      .   '3-(MERCAPTOMETHYLENE)PYRIDINE       ' non-polymer  15   8 M
PYA      .   '3-(1,10-PHENANTHROL-2-YL)-L-ALANINE ' L-peptide    27  19 M
PYM      .   'PYRUVAMIDE                          ' non-polymer  11   6 M
PYS      .   '2-PYRIDINETHIOL                     ' non-polymer  12   7 M
PYX      .   'S-[S-THIOPYRIDOXAMINYL]CYSTEINE     ' L-peptide    32  18 M
PYZ      .   '4-IODOPYRAZOLE                      ' non-polymer   9   6 M
PZQ      .   'PRAZIQUANTEL                        ' non-polymer  47  23 M
Q82      .   '[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA ' non-polymer  82  44 M
QNC      .   '2-CARBONYLQUINOLINE                 ' non-polymer  19  12 M
QND      .   'QUINALDIC ACID                      ' non-polymer  19  13 M
QSI      .   '5"-O-[N-(L-GLUTAMINYL)-SULFAMOYL]ADE' non-polymer  52  32 M
QUE      .   '3,5,7,3",4"-PENTAHYDROXYFLAVONE     ' non-polymer  32  22 M
QUI      .   '2-CARBOXYQUINOXALINE                ' non-polymer  18  13 M
QUO      .   '2-AMINO-7-DEAZA-(2",3"-DIHYDROXY-C  ' RNA          56  32 M
R        .   '2"-DEOXY-N6-(R)STYRENE OXIDE ADENOSI' DNA          50  30 M
R12      .   '9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,' non-polymer  45  22 M
R13      .   '3-METHYL-7-(5,5,8,8-TETRAMETHYL-5,6,' non-polymer  54  25 M
R1P      .   'RIBOSE-1-PHOSPHATE                  ' non-polymer  23  14 M
R56      .   '5-OXO-6-PHENYLMETHANESULFONYLAMINO-H' non-polymer  59  31 M
RA2      .   '1-[4-CARBOXY-2-(3-PENTYLAMINO)PHENYL' non-polymer  50  25 M
RAD      .   'C49-METHYL RAPAMYCIN                ' non-polymer 147  66 M
RAI      .   '1-(4-CARBOXY-2-GUANIDINOPENTYL)-5,5"' non-polymer  40  23 M
RAL      .   'RALOXIFENE                          ' non-polymer  61  34 M
RAP      .   'RAPAMYCIN IMMUNOSUPPRESSANT DRUG    ' non-polymer 144  65 .
RBF      .   'RIBOFLAVINE                         ' non-polymer  47  27 M
RBU      .   'BIS(2,2"-BIPYRIDINE)-2-IMIDAZOL     ' non-polymer  50  30 .
RCO      .   'RESORCINOL                          ' non-polymer  14   8 M
RDC      .   'RADICICOL                           ' non-polymer  42  25 M
RE9      .   '6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIME' non-polymer  49  22 .
RFL      .   '8-DEMETHYL-8-DIMETHYLAMINO-FLAVIN-AD' non-polymer  89  55 M
RG1      .   'RHODOPIN GLUCOSIDE                  ' non-polymer 118  52 M
RGS      .   '4N-MALONYL-CYSTEINYL-2,4-DIAMINOBUTY' non-polymer  68  40 M
RHA      .   '6-DEOXY-MANNOSE-1'-PHOSPHATE        ' D-pyranose   26  15 M
RHD      .   'RHODIUM HEXAMINE ION                ' non-polymer  25   7 M
RHS      .   '3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TER' non-polymer  43  17 M
RIA      .   '2"-O-[(5"-PHOSPHO)RIBOSYL]ADENOSINE-' RNA          54  35 M
RIC      .   'MONO-[5-(5,6-DIMETHYL-BENZOIMIDAZOL-' non-polymer  41  24 M
RIN      .   '3-AMINO-AZACYCLOTRIDECAN-2-ONE      ' non-polymer  37  15 M
RIT      .   'RITONAVIR                           ' non-polymer  98  50 M
RMN      .   '(R)-MANDELIC ACID                   ' non-polymer  18  11 M
RNG      .   '(6,10-DIOXO-OCTAHYDRO-PYRIDAZINO[1,2' non-polymer  31  16 M
RO2      .   '3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H' non-polymer  55  32 M
RO4      .   '[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-' non-polymer  63  28 M
RON      .   'NORVALINE                           ' L-peptide    16   7 M
RPD      .   '5"-PHOSPHAT                         ' RNA          48  29 M
RPH      .   '6-HYDROXO-OCTAHYDRO-INDOLE-2-CARBALD' non-polymer  27  12 M
RPL      .   '5"-PHOSPHAT                         ' RNA          48  29 M
RPX      .   'C16-ETHOXY-RAPAMYCIN,IMMUNOSUPPRESSA' non-polymer 143  66 .
RRS      .   'N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-' non-polymer  69  33 M
RS1      .   '4-[4-(4-CHLORO-PHENOXY)-BENZENESULFO' non-polymer  48  28 M
RS2      .   'N-HYDROXY-2-[4-(4-PHENOXY-BENZENESUL' non-polymer  48  27 M
RS7      .   '3-(2-OCTYLPHENYL)PROPANOIC ACID     ' non-polymer  44  19 M
RSS      .   '5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer  66  32 M
RUB      .   'RIBULOSE-1,5-DIPHOSPHATE            ' non-polymer  26  18 M
RUN      .   '2-[(1R,3S,4S)-1-BENZYL-4-[N-(BENZYLO' non-polymer  93  47 M
RWJ      .   '[1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUAN' non-polymer  53  27 M
S27      .   'N-[[2-METHYL-4-HYDROXYCARBAMOYL]BUT-' non-polymer  53  26 M
S4U      .   '4-THIOURIDINE-5"-PHOSPHATE          ' non-polymer  32  21 M
S57      .   '1-[6-(2-CHLORO-4-METHYXYPHENOXY)-HEX' non-polymer  42  21 M
S58      .   '1-PHENYLSULFONAMIDE-3-TRIFLUOROMETHY' non-polymer  37  26 M
S5H      .   '5-ALPHA-PREGNANE-3-BETA-OL-HEMISUCCI' non-polymer  67  30 M
S80      .   'N1-HYDROXY-2-(3-HYDROXY-PROPYL)-3-IS' non-polymer  66  29 .
SAA      .   '(S)-ATROLACTIC ACID                 ' non-polymer  21  12 M
SAB      .   '4-SULFONAMIDE-[1-(4-AMINOBUTANE)]BEN' non-polymer  35  18 M
SAD      .   'BETA-METHYLENE-SELENAZOLE-4-CARBOXYA' non-polymer  68  43 M
SAE      .   'SELENAZOLE-4-CARBOXYAMIDE-ADENINE DI' non-polymer  68  43 M
SAL      .   '2-HYDROXYBENZOIC ACID               ' non-polymer  15  10 M
SAN      .   'SULFANILAMIDE                       ' non-polymer  19  11 M
SAP      .   'MONOTHIOPHOSPHAT                    ' non-polymer  45  31 M
SAS      .   '2-HYDROXY-(5-([4-(2-PYRIDINYLAMINO)S' non-polymer  41  28 M
SB1      .   '(21S)-1AZA-4,4-DIMETHYL-6,19-DIOXA-2' non-polymer  70  31 M
SB2      .   '4-[5-(4-FLUORO-PHENYL)-2-(4-METHANES' non-polymer  43  27 M
SB3      .   '1,3-DIPHENYL-1-PROPYL-1-(3,3-DIMETHY' non-polymer  68  33 M
SB4      .   '4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)' non-polymer  44  25 M
SB5      .   '4-(FLUOROPHENYL)-1-CYCLOPROPYLMETHYL' non-polymer  39  23 M
SB6      .   '4-(4-FLUOROPHENYL)-1-CYCLOROPROPYLME' non-polymer  38  22 M
SBA      .   'CARBOBENZYLOXY-(L)-LEUCINYL-(L)LEUCI' non-polymer  65  29 M
SBD      .   'D-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' D-peptide    42  25 M
SBI      .   'SORBINIL                            ' non-polymer  26  17 M
SBL      .   'L-NAPHTHYL-1-ACETAMIDO BORONIC ACID ' L-peptide    42  25 M
SBT      .   '2-BUTANOL                           ' non-polymer  15   5 M
SBU      .   'SEC-BUTYL GROUP                     ' non-polymer  13   4 M
SBX      .   '1-CYCLOHEXYL-3-PHENYL-1-PROPYL-1-(3,' non-polymer  74  33 M
SC4      .   '1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHY' non-polymer  44  27 M
SCA      .   'SUCCINYL-COENZYME A                 ' non-polymer  90  55 M
SCC      .   'THIOETHYL GROUP                     ' non-polymer   8   3 M
SCD      .   'SUCCINYL(CARBADETHIA)-COENZYME A    ' non-polymer  92  55 M
SCH      .   'S-METHYL THIOCYSTEINE GROUP         ' L-peptide    16   8 M
SCI      .   'L-THIOCITRULLINE                    ' non-polymer  24  12 M
SCP      .   '[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYME' non-polymer  37  22 M
SCR      .   'SUCROSE OCTASULFATE                 ' D-pyranose   69  55 M
SCS      .   'S,S-ETHYLTHIOCYSTEINE               ' non-polymer  18   9 M
SD8      .   '2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIP' non-polymer  46  26 .
SDK      .   '1,3-BIS[[N-[(PHENYLMETHOXY)CARBONYL]' non-polymer  84  42 M
SDZ      .   '1-[2-HYDROXY-3-(4-CYCLOHEXYL-PHENOXY' non-polymer  62  29 M
SE4      .   'SELENATE ION                        ' non-polymer   5   5 M
SEA      .   'THIOETHYLAMINE                      ' non-polymer  11   4 M
SEB      .   'O-BENZYLSULFONYL-SERINE             ' L-peptide    27  16 M
SEC      .   '2-AMINO-3-SELENINO-PROPIONIC ACID   ' L-peptide    13   8 M
SEG      .   'HYDROXYALANINE                      ' L-peptide    11   6 M
SEM      .   '3-AMINO-4-OXYBENZYL-2-BUTANONE      ' non-polymer  29  14 M
SEO      .   '2-MERCAPTOETHANOL                   ' non-polymer  10   4 M
SES      .   '2-AMINO-4-BUTYL-5-PROPYLSELENAZOLE  ' non-polymer  31  13 M
SET      .   'AMINOSERINE                         ' non-polymer  14   7 M
SEU      .   'S-ETHYLISOTHIOUREA                  ' non-polymer  14   6 M
SFG      .   'ADENOSYL-ORNITHINE                  ' L-peptide    46  26 M
SFN      .   'SULFONATE GROUP                     ' non-polymer   4   4 M
SFO      .   'SULFO GROUP                         ' non-polymer   5   4 M
SGA      .   'O3-SULFONYLGALACTOSE                ' D-pyranose   27  16 M
SGC      .   '4-DEOXY-4-THIO-BETA-D-GLUCOPYRANOSE ' D-pyranose   24  12 M
SGL      .   '1-HYDROXY-1-THIO-GLYCEROL           ' non-polymer  15   7 M
SGM      .   'MONOTHIOGLYCEROL                    ' non-polymer  14   6 M
SGP      .   'GUANOSINE-2",3"-CYCLOPHOSPHOROTHIOAT' non-polymer  35  23 M
SHA      .   'SALICYLHYDROXAMIC ACID              ' non-polymer  18  11 M
SHC      .   'S-HEXYLCYSTEINE                     ' non-polymer  31  13 M
SHH      .   'OCTANEDIOIC ACID HYDROXYAMIDE PHENYL' non-polymer  39  19 M
SHP      .   '(4-HYDROXYMALTOSEPHENYL)GLYCINE     ' D-pyranose   62  34 M
SIF      .   '3-TRIMETHYLSILYLSUCCINIC ACID       ' non-polymer  24  12 M
SIG      .   'STIGMATELLIN                        ' non-polymer  77  35 M
SIH      .   'PROGESTERONE-11-ALPHA-OL-HEMISUCCINA' non-polymer  64  31 .
SKD      .   '2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHYL' non-polymer  36  20 M
SLE      .   '2-(THIOMETHYLENE)-4-METHYLPENTANOIC ' non-polymer  23  10 M
SLZ      .   'L-THIALYSINE                        ' L-peptide    19   9 M
SMA      .   'STIGMATELLIN A                      ' non-polymer  79  37 M
SMC      .   'S-METHYLCYSTEINE                    ' L-peptide    14   7 M
SME      .   'METHIONINE SULFOXIDE                ' L-peptide    18   9 M
SMN      .   '(S)-MANDELIC ACID                   ' non-polymer  18  11 M
SN6      .   '1-METHYL-4-[4-[4-(4-(1-METHYLQUINOLI' non-polymer  62  35 M
SN7      .   '4-[4-[2-AMINO-4-[4,6-(N-METHYLQUINOL' non-polymer  66  37 M
SNC      .   'S-NITROSO-CYSTEINE                  ' L-peptide    12   8 M
SNN      .   '3-AMINOSUCCINIMIDE                  ' non-polymer  14   8 M
SOA      .   'ISATOIC ANHYDRIDE                   ' non-polymer  18   9 M
SOC      .   'DIOXYSELENOCYSTEINE                 ' L-peptide    12   8 M
SOM      .   'METHYL PHOSPHINIC ACID              ' non-polymer   8   4 M
SOT      .   'N-SULFONYLMORPHOLINE                ' non-polymer  17   9 M
SPA      .   'THIOPHENEACETIC ACID                ' non-polymer  14   9 M
SPD      .   'SPERMIDINE                          ' non-polymer  29  10 M
SPE      .   'THERMINE                            ' non-polymer  37  13 M
SPG      .   'GUANOSIN                            ' non-polymer  38  27 M
SPN      .   'SPEROIDENONE                        ' non-polymer 113  43 M
SPO      .   'SPHEROIDENE                         ' non-polymer 102  42 M
SPP      .   '(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-' non-polymer  60  32 M
SPY      .   'PYRIDINYLSULFONYL                   ' non-polymer  13   9 M
SQU      .   '2,10,23-TRIMETHYL-TETRACOSANE       ' non-polymer  83  27 M
SRB      .   'L-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer  34  20 M
SRD      .   'D-1-NAPHTHYL-2-ACETAMIDO-ETHANE BORO' non-polymer  34  20 M
SRS      .   '4-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO' non-polymer  72  33 M
SSA      .   '5"-O-(N-(L-SERYL)-SULFAMOYL)ADENOSIN' non-polymer  48  29 M
SSB      .   '3-BUTYLTHIOLANE 1-OXIDE             ' non-polymer  26  10 M
SSP      .   'DITHIOBIS-(PROPANE)                 ' non-polymer  22   8 M
ST1      .   '4-(ACETYLAMINO)-3-HYDROXY-5-NITROBEN' non-polymer  24  17 M
ST2      .   '4-(ACETYLAMINO)-5-AMINO-3-HYDROXYBEN' non-polymer  24  15 M
ST3      .   '4-(ACETYLAMINO)-3-AMINO BENZOIC ACID' non-polymer  23  14 M
ST4      .   '4-(ACETYLAMINO)-3-GUANIDINOBENZOIC A' non-polymer  30  17 M
ST5      .   '4-(ACETYLAMINO)-3-[(HYDROXYACETYL)AM' non-polymer  29  18 M
ST6      .   '4-(ACETYLAMINO)-3-[(AMINOACETYL)AMIN' non-polymer  31  18 M
STB      .   '4-SULFONAMIDE-[4-(THIOMETHYLAMINOBUT' non-polymer  39  20 M
STE      .   'STEARIC ACID                        ' non-polymer  55  20 M
STG      .   'ESTRIOL 3-(B-D-GLUCURONIDE)         ' non-polymer  64  33 M
STL      .   'RESVERATROL                         ' non-polymer  29  17 M
STO      .   'STAUROSPORINE                       ' non-polymer  61  35 .
STP      .   '5"-O-(1-THIOTRIPHOSPHATE            ' non-polymer  43  30 M
STR      .   'PROGESTERONE                        ' non-polymer  53  23 M
STU      .   'STAUROSPORINE                       ' non-polymer  61  35 .
STY      .   'TYROSINE-O-SULPHONIC ACID           ' L-peptide    24  16 M
SU1      .   '3-[(3-(2-CARBOXETHYL)-4-METHYLPYRROL' non-polymer  43  22 M
SU2      .   '3-[4-(1-FORMYLPIPERAZIN-4-YL)-BENZYL' non-polymer  46  25 M
SVA      .   'SERINE VANADATE                     ' L-peptide    16  11 M
SX       .   'SULFUR OXIDE                        ' non-polymer   2   2 M
T16      .   'BOROLOG2                            ' non-polymer  67  35 .
T19      .   'PHENYLMETHYLENECARBOXY-(METHYLENEAMI' non-polymer  76  42 .
T29      .   'TRI166 (BIFUNCTIONAL BORONATE INHIBI' non-polymer  68  34 .
T3       .   '3,5,3"TRIIODOTHYRONINE              ' non-polymer  34  23 M
T33      .   '3,3"-DEIODO-THYROXINE               ' non-polymer  34  22 M
T3P      .   'THYMIDINE-3"-PHOSPHAT               ' non-polymer  34  21 M
T42      .   'MORPHOLINO-DIPHENYLALANINE-METHOXYPR' non-polymer  81  42 M
T44      .   '3,5,3",5"-TETRAIODO-L-THYRONINE     ' non-polymer  34  24 M
T5A      .   'P1-(5"-ADENOSYL)P5-(5"-THYMIDYL)PENT' non-polymer  80  55 M
T6A      .   'N-[N-(9-B-D-RIBOFURANOSYLPURIN-6-YL)' RNA          50  32 M
T6P      .   'TREHALOSE-6-PHOSPHATE               ' D-pyranose   48  27 M
T80      .   'METHYLPENTA(OXYETHYL) HEPTADECANOATE' non-polymer  94  36 M
TAA      .   'MONO-[2-(2,2-DICHLOR                ' non-polymer  57  37 M
TAC      .   'TETRACYCLINE                        ' non-polymer  56  32 .
TAD      .   'BETA-METHYLENE-THIAZOLE-4-CARBOXYAMI' non-polymer  68  43 M
TAF      .   'THYMINE-5"-PHOSPHAT                 ' DNA          33  21 M
TAM      .   'TRIS(HYDROXYETHYL)AMINOMETHANE      ' non-polymer  28  11 M
TAP      .   '7-THIONICOTINAMIDE-ADENINE-DINUCLEOT' non-polymer  73  48 M
TAR      .   'TARTARIC ACID                       ' non-polymer  14  10 M
TB9      .   '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer  41  21 .
TBG      .   'T-BUTYL GLYCINE                     ' L-peptide    19   8 M
TBM      .   '4-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer  35  14 M
TBO      .   '5-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer  41  21 .
TBT      .   '8,9,10,11-TETRAHYDRO-BENZO[A]ANTHRAC' non-polymer  37  21 M
TBU      .   'TERTIARY-BUTYL ALCOHOL              ' non-polymer  15   5 M
TBZ      .   '2"-(4-METHOXYPHENYL)-5-(3-AMINO-1-P ' non-polymer  70  41 M
TC4      .   'BUTYL-PHOSPHINIC ACID 2,3-BIS-BUTYLC' non-polymer  60  26 M
TCA      .   'PHENYLETHYLENECARBOXYLIC ACID       ' non-polymer  18  11 M
TCH      .   'TAUROCHOLIC ACID                    ' non-polymer  79  35 M
TCK      .   'N-TOSYL-L-LYSINYL METHYL KETONE     ' non-polymer  42  20 M
TCL      .   'TRICLOSAN                           ' non-polymer  24  17 M
TCM      .   'THIOCAMPHOR                         ' non-polymer  27  11 .
TCN      .   'TETRACYANONICKELATE ION             ' non-polymer   9   9 M
TCP      .   '5"-METHYLTHYMIDINE                  ' non-polymer  34  18 M
TCR      .   'CYCLOMETHYLTRYPTOPHAN               ' non-polymer  27  16 M
TCS      .   '4-CHLORO-2-HYDROXYPHENYL 2,4-DICHLOR' non-polymer  24  17 M
TDB      .   '6-METHYL-2(PROPANE-1-SULFONYL)-2H-TH' non-polymer  30  17 M
TDG      .   'THIODIGALACTOSIDE                   ' D-pyranose   45  23 M
TDP      .   'THIAMIN DIPHOSPHATE                 ' non-polymer  42  26 M
TDR      .   'THYMINE                             ' non-polymer  15   9 M
TEA      .   'TRIETHYLAMMONIUM ION                ' non-polymer  23   7 M
TEM      .   'N-(2-HYDROXY-4-OXO-BUTYL)-N-(3-OXO-T' non-polymer  22  11 M
TEP      .   'THEOPHYLLINE                        ' non-polymer  21  13 M
TER      .   'N-(3-AMINO-PROPYL)-N-(5-AMINOPROPYL)' non-polymer  40  14 M
TES      .   'TESTOSTERONE                        ' non-polymer  49  21 M
TET      .   'URIDINE-DIPHOSPHATE-2(N-ACETYLGLUCOS' non-polymer  77  50 M
TFH      .   'NITROGEN OF TRIFLUORO-ETHYLHYDRAZINE' non-polymer   2   2 M
TFI      .   '2-[5-METHANESULFONYLAMINO-2-(4-AMINO' non-polymer  55  33 M
TFK      .   '3-[[(METHYLAMINO)SULFONYL]AMINO]-2-O' non-polymer  56  33 M
TFP      .   '10-[3-(4-METHYL-PIPERAZIN-1-YL)-PROP' non-polymer  52  28 M
THA      .   'TACRINE                             ' non-polymer  29  15 M
THB      .   'TETRAHYDROBIOPTERIN                 ' non-polymer  32  17 M
THC      .   'N-METHYLCARBONYLTHREONINE           ' L-peptide    21  10 M
THE      .   'THREONATE ION                       ' non-polymer  16   9 M
THF      .   '5-HYDROXYMETHYLENE-6-HYDROFOLIC ACID' non-polymer  55  34 M
THI      .   'THIAZOLO-3-PHENYLISOINDOL-1-ONE     ' non-polymer  32  19 M
THJ      .   'TETRATHIONATE                       ' non-polymer   5   5 M
THK      .   '4-(4-CHLORO-PHENYL)-1-{3-[2-(4-FLUOR' non-polymer  56  29 M
THM      .   'THYMIDINE                           ' non-polymer  31  17 M
THO      .   'REDUCED THREONINE                   ' non-polymer  15   7 M
THS      .   'THYMIDINE-5"-(DITHIO)PHOSPHATE      ' non-polymer  36  21 M
THT      .   'TRANS-2-HEXADECENOYL-(N-ACETYL-CYSTE' non-polymer  63  24 M
THX      .   '6-({6-[6-(6-CARBAMOYL-3,6,7,8-TETRAH' non-polymer 124  72 M
THZ      .   'BENZOTHIAZOLE                       ' non-polymer  14   9 M
TI1      .   '[2(R,S)-2-SULFANYLHEPTANOYL]-PHE-ALA' non-polymer  53  26 M
TI2      .   '(2-SULFANYL-3-PHENYLPROPANOYL)-PHE-T' non-polymer  62  35 M
TI3      .   '[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-' non-polymer  52  29 M
TIA      .   '2-(1,5-DIDEOXYRIBOSE)-4-AMIDO-THIAZO' non-polymer  28  16 M
TIB      .   '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer  41  21 M
TIH      .   'BETA(2-THIENYL)ALANINE              ' L-peptide    17  10 M
TLX      .   'N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO' non-polymer  43  16 .
TM5      .   'THIO-MALTOPENTAOSE                  ' non-polymer 108  56 M
TM6      .   'THIO-MALTOHEXAOSE                   ' non-polymer 129  67 M
TMB      .   'N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMET' non-polymer  35  14 M
TMD      .   '(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIM' L-peptide    31  13 M
TMF      .   '5,10-METHYLENE-6-HYDROFOLIC ACID    ' non-polymer  52  33 M
TMM      .   '1,3,5-BENZENETRICARBOXYLIC ACID     ' non-polymer  18  15 M
TMP      .   'THYMIDINE-5"-PHOSPHATE              ' DNA          33  20 M
TMQ      .   'TRIMETREXATE                        ' non-polymer  51  27 M
TMR      .   '2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBO' D-pyranose   25  11 M
TMT      .   '2,3,4-TRIMETHYL-1,3-THIAZOLE        ' non-polymer  18   8 M
TMZ      .   '3,4,5-TRIMETHYL-1,3-THIAZOLE        ' non-polymer  18   8 M
TNB      .   'S-(2,3,6-TRINITROPHENYL)CYSTEINE    ' L-peptide    26  21 M
TNK      .   '6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROP' non-polymer  51  27 .
TNP      .   '3,5,6,8-TETRAMETHYL-N-METHYL PHENANT' non-polymer  38  19 M
TNT      .   '1,3-BIS(AMIDINOPHENOXY)PROPANE      ' non-polymer  43  23 M
TOA      .   '3-DEOXY-3-AMINO GLUCOSE             ' D-pyranose   26  12 M
TOB      .   '1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE' non-polymer  26  10 M
TOC      .   '2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE  ' D-pyranose   27  11 M
TOL      .   'TOLRESTAT                           ' non-polymer  37  24 M
TOP      .   'TRIMETHOPRIM                        ' non-polymer  39  21 M
TOT      .   '1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUN' non-polymer 115  57 .
TP7      .   'PHOSPHORIC ACID N-(1-HYDROXY-7-MERCA' non-polymer  41  20 M
TPA      .   'TRANS-2-PHENYLCYCLOPROPYLAMINE      ' non-polymer  22  10 M
TPH      .   '2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GR' non-polymer  24  12 M
TPI      .   '4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHON' non-polymer  43  29 M
TPN      .   '2-AMINOETHYLGLYCINE-CARBONYLMETHYLEN' non-polymer  36  20 M
TPO      .   'PHOSPHOTHREONINE                    ' L-peptide    17  11 M
TPQ      .   '2,4,5-TRIHYDROXYPHENYLALANINE       ' non-polymer  25  15 M
TPS      .   'THIAMIN PHOSPHATE                   ' non-polymer  38  22 M
TPT      .   '2,2":6",2""-TERPYRIDINE PLATINUM(II)' non-polymer  30  19 M
TPV      .   'N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6' non-polymer  75  42 M
TPX      .   '(3R,4S)N-PARA-TOLUENESULPHONYL-3-ETH' non-polymer  37  21 M
TRA      .   'ACONITATE ION                       ' non-polymer  15  12 M
TRB      .   '4-CHLORO-8-METHYL-7-(3-METHYL-BUT-2-' non-polymer  41  21 .
TRC      .   'TRICARBALLYLIC ACID                 ' non-polymer  17  12 M
TRD      .   'TRIDECANE                           ' non-polymer  41  13 M
TRF      .   'N1-FORMYL-TRYPTOPHAN                ' L-peptide    26  16 M
TRG      .   'L-(N,N DIMETHYL)LYSINE              ' L-peptide    27  11 M
TRI      .   '1,2,4-TRIAZOLE                      ' non-polymer   8   5 M
TRN      .   'NZ2-TRYPTOPHAN                      ' L-peptide    23  14 M
TRO      .   '2-HYDROXY-TRYPTOPHAN                ' L-peptide    25  15 M
TRZ      .   'TRAZEOLIDE                          ' non-polymer  50  23 M
TS       .   'THYMIDINE-5"-THIOPHOSPHATE          ' DNA          33  20 M
TS2      .   '2-AMINO-4-[4-(4-AMINO-4-CARBOXY-BUTY' non-polymer  93  48 M
TS3      .   'BIS[[5-GLUTAMYL-CYSTEINYL-GLYCYL]-AM' non-polymer  95  48 M
TS4      .   'GLUTATHIONYLSPERMIDINE              ' non-polymer 122  58 M
TSA      .   '8-HYDROXY-2-OXA-BICYCLO[3.3.1]NON-6-' non-polymer  26  16 .
TSM      .   'TERT-BUTYLSULFONYL GROUP            ' non-polymer  16   7 M
TSN      .   'TRICHOSTATIN A                      ' non-polymer  44  22 M
TSP      .   '3"-THIO-THYMIDINE-5"-PHOSPHATE      ' non-polymer  34  21 M
TXL      .   'TAXOTERE                            ' non-polymer 111  58 .
TYA      .   'PHOSPHORIC ACID 2-AMINO-3-(4-HYDROXY' non-polymer  58  34 M
TYD      .   'DIPHOSPHAT                          ' non-polymer  38  25 M
TYI      .   '3,5-DIIODOTRYROSINE                 ' L-peptide    21  14 M
TYL      .   'N-(4-HYDROXYPHENYL)ACETAMIDE (TYLENO' non-polymer  20  11 M
TYN      .   'AMINOBENZOFURAZAN-O-TYROSINE        ' L-peptide    35  22 M
TYQ      .   '3-AMINO-6-HYDROXY-TYROSINE          ' L-peptide    24  14 M
TYV      .   'TYVELOSE                            ' D-pyranose   22  10 M
TYY      .   '3-(4-HYDROXY-3-IMINO-6-OXO-CYCLOHEXA' L-peptide    22  14 M
TZE      .   '2-(4-METHYL-THIAZOL-5-YL)-ETHANOL   ' non-polymer  18   9 M
TZL      .   '2-(SEC-BUTYL)THIAZOLE               ' non-polymer  20   9 M
U01      .   '3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPY' non-polymer  40  23 M
U02      .   '[2-(3-{[6-(1-BENZYL-PROPYL)-4-HYDROX' non-polymer  79  41 M
U03      .   '4-HYDROXY-7-METHOXY-3-(1-PHENYL-PROP' non-polymer  41  23 M
U04      .   '({3-[1-(4-HYDROXY-2-OXO-2H-CHROMEN-3' non-polymer  61  33 M
U05      .   '6,11-DIHYDRO-11-ETHYL-6-METHYL-9-NIT' non-polymer  36  22 M
U18      .   '(S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-O' non-polymer  59  37 M
U2G      .   'URIDYLYL-2"-5"-PHOSPHO-GUANOSINE    ' non-polymer  63  40 M
U3P      .   '3"-URIDINEMONOPHOSPHATE             ' non-polymer  32  21 M
U5P      .   'URIDINE-5"-MONOPHOSPHATE            ' non-polymer  31  20 M
U89      .   'N-[4-[[3-(2,4-DIAMINO-1,6-DIHYDRO-6-' non-polymer  82  48 M
UAP      .   '1,4-DIDEOXY-5-DEHYDRO-O2-SULFO-GLUCU' D-pyranose   21  15 M
UC1      .   '[4-CHLORO-3-(3-METHYL-BUT-2-ENYLOXY)' non-polymer  40  22 M
UC2      .   'N-[4-CLORO-3-(T-BUTYLOXOME)PHENYL-2-' non-polymer  42  23 M
UC3      .   '1-METHYL ETHYL 2-CHLORO-5-[[[(1-METH' non-polymer  38  20 M
UC4      .   '1-CHLORO-5-[[(5,6DIHYDRO-2-METHYL-1,' non-polymer  41  23 M
UD1      .   'URIDINE-DIPHOSPHATE-N-ACETYLGLUCOSAM' non-polymer  64  39 M
UFG      .   'URIDINE-5"-DIPHOSPHATE-4-DEOXY-4-FLU' non-polymer  57  36 M
UFM      .   'URIDINE-5"-DIPHOSPHATE-MANNOSE      ' non-polymer  58  36 M
UIN      .   '5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(' non-polymer  47  23 M
UKC      .   '8-ETHYL-6-METHOXY-3-METHYL-8H-1,3A,7' non-polymer  40  23 M
UM3      .   '2"-DEOXYURIDINE 3"-MONOPHOSPHAT     ' non-polymer  31  20 M
UMA      .   'URIDINE-5"-DIPHOSPHATE-N-ACETYLMURAM' non-polymer  82  49 M
UMG      .   'METHYL-UMBELLIFERTL-N-ACETYL-CHITOTR' non-polymer 102  55 M
UND      .   'UNDECANE                            ' non-polymer  35  11 M
UNI      .   '4-CYANO-N-(3-CYCLOPROPYL(5,6,7,8,9,1' non-polymer  64  36 M
UNN      .   '(6,7-DIFLUORO-QUINAZOLIN-4-YL)-(1-ME' non-polymer  47  28 M
UP5      .   'P1-(ADENOSINE-5"-P5-(URIDINE-5')PENT' non-polymer  78  55 M
UPA      .   'URIDYLYL-2"-5"-PHOSPHO-ADENOSINE    ' non-polymer  62  39 M
UPP      .   'PHENYL-URIDINE-5"-DIPHOSPHATE       ' non-polymer  47  31 M
UQ       .   'UBIQUINONE-10                       ' non-polymer 153  63 M
UQ1      .   'UBIQUINONE-1                        ' non-polymer  36  18 M
UQ2      .   'UBIQUINONE-2                        ' non-polymer  49  23 M
UR2      .   '4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOXY' non-polymer  73  39 M
URA      .   'URACIL                              ' non-polymer  12   8 M
URE      .   'UREA                                ' non-polymer   8   4 M
URF      .   '5-FLUOROURACIL                      ' non-polymer  12   9 M
URS      .   'N-PHENYLTHIOUREA                    ' non-polymer  18  10 M
UVC      .   'URIDINE-2",3"-VANADATE              ' non-polymer  33  21 .
V35      .   'D-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer  31  17 M
V36      .   'L-1-(4-CHLOROPHENYL)-2-(ACETAMIDO)ET' non-polymer  31  17 M
V7O      .   'META VANADATE                       ' non-polymer  26  26 .
VAC      .   'N,N-BIS(2-HYDROXY-1-INDANYL)-2,6- DI' non-polymer  88  46 M
VAD      .   'DEAMINOHYDROXYVALINE                ' non-polymer  17   8 M
VAF      .   'METHYLVALINE                        ' non-polymer  21   8 M
VAN      .   'VANCOMYCIN                          ' non-polymer 178 101 .
VAS      .   '2,3-DIMETHYL-BUTYRALDEHYDE          ' non-polymer  18   7 M
VAX      .   '4-EPI-VANCOSAMINYL DERIVATIVE OF VAN' non-polymer 201 111 .
VDX      .   '5-{2-[1-(5-HYDROXY-1,5-DIMETHYL-HEXY' non-polymer  74  30 M
VG1      .   'ALPHA-D-GLUCOSE-1-PHOSPHATE-6-VANADA' D-pyranose   31  20 M
VK3      .   'MENADIONE                           ' non-polymer  21  13 M
VX       .   'O-ETHYLMETHYLPHOSPHONIC ACID ESTER G' non-polymer  14   6 M
VXA      .   'METHYLPHOSPHONIC ACID ESTER GROUP   ' non-polymer   7   4 M
W01      .   '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer  45  24 M
W02      .   '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer  45  24 M
W03      .   '2,6-DIMETHYL-1-(3-[3-METHYL-5-ISOXAZ' non-polymer  46  24 M
W33      .   '5-(5-(6-CHLORO-4-(4,5-DIHYDRO-2-OXAZ' non-polymer  45  24 M
W35      .   '5-(5-(4-(4,5-DIHYDRO-2-OXAZOLY)PHENO' non-polymer  45  23 M
W42      .   '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer  57  31 M
W43      .   'ISOXAZ                              ' non-polymer  54  27 M
W54      .   '5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer  45  25 M
W56      .   '5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL' non-polymer  48  24 M
W59      .   '5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHE' non-polymer  57  27 M
W71      .   '5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHEN' non-polymer  51  25 M
W84      .   '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer  54  26 M
W8R      .   '5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PH' non-polymer  54  26 M
W91      .   '5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-' non-polymer  39  23 M
WW7      .   'N-(6-AMINOHEXYL)-5-CHLORO-1-NAPHTHAL' non-polymer  43  22 M
X        .   '2"-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-1' DNA          71  46 M
X2F      .   '2-DEOXY-2-FLUORO XYLOPYRANOSE       ' D-pyranose   19  10 M
XAN      .   'XANTHINE                            ' non-polymer  15  11 M
XAO      .   'CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-MET' non-polymer  46  17 M
XBP      .   'XYLULOSE-1,5-BISPHOSPHATE           ' non-polymer  26  18 M
XDP      .   'D-XYLULOSE-2,2-DIOL-1,5-BISPHOSPHATE' non-polymer  29  19 M
XK2      .   '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-HEX' non-polymer  84  46 M
XL1      .   'ETHANETHIOL                         ' non-polymer   9   3 M
XMP      .   'XANTHOSINE-5"-MONOPHOSPHATE         ' non-polymer  36  24 M
XV6      .   '[4R-(4ALPHA,5ALPHA,6BETA,7BETA)]-3,3' non-polymer  92  54 M
Y3       .   '4-ACETYLAMINO-5-HYDROXYNAPHTHALENE-2' non-polymer  32  23 M
YOF      .   '3-FLUOROTYROSINE                    ' L-peptide    21  13 M
YYG      .   '4-(3-[5-O-PHOSPHONORIBOFURANOSYL]-4,' RNA          66  39 M
Z23      .   'DI[BENZAMIDIN-3-YLOXY]-3,5-DIFLUORO-' non-polymer  48  29 M
Z5A      .   'P1-(5"-ADENOSYL)P5-(5"-(3"AZIDO-3"-D' non-polymer  81  57 M
ZAF      .   'O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L' non-polymer  58  33 M
ZAP      .   '[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDI' non-polymer  41  25 M
ZEB      .   '4-HYDROXY-3,4-DIHYDRO-ZEBULARINE    ' non-polymer  31  17 M
ZID      .   'ISONICOTINIC-ACETYL-NICOTINAMIDE-ADE' non-polymer  81  52 M
ZK9      .   '[3-AMINOMETHYLPHENYL-OXY-]-[BENZAMID' non-polymer  48  28 M
ZMR      .   'ZANAMIVIR                           ' non-polymer  42  23 M
#ZN3      .   'ZINC ION, 1 WATER COORDINATED       ' non-polymer   4   2 M
#ZNO      .   'ZINC ION, 2 WATERS COORDINATED      ' non-polymer   7   3 M
ZPR      .   'N-BENZYLOXYCARBONYL-L-PROLYL-L-PROLI' non-polymer  46  24 M
ZRA      .   'BENZOYL-ARGININE-ALANINE-METHYL KETO' non-polymer  56  27 M
ZST      .   '3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMET' non-polymer  40  29 M
ZYA      .   'BENZOYL-TYROSINE-ALANINE-METHYL KETO' non-polymer  52  28 M
#
# ---   LIST OF RECOGNIZED MODIFIED MONOMERS ---
#
data_deriv_list
loop_
_chem_comp_deriv.comp_id
_chem_comp_deriv.source_comp_id
_chem_comp_deriv.mod_id
_chem_comp_deriv.name
_chem_comp_deriv.group
 ALA-D    ALA      PEPT-D   D-ALANINE                        D-peptide
 ARG-D    ARG      PEPT-D   D-ARGININE                       D-peptide
 ASN-D    ASN      PEPT-D   D-ASPARAGINE                     D-peptide
 ASP-D    ASP      PEPT-D   D-ASPARTIC-ACID                  D-peptide
 CSH-D    CSH      PEPT-D   D-CYSTEINE                       D-peptide
 CYS-D    CYS      PEPT-D   D-CYSTINE                        D-peptide
 GLN-D    GLN      PEPT-D   D-GLUTAMINE                      D-peptide
 GLU-D    GLU      PEPT-D   D-GLUTAMIC-ACID                  D-peptide
 HIS-D    HIS      PEPT-D   D-HISTIDINE                      D-peptide
 ILE-D    ILE      PEPT-D   D-ISOLEUCINE                     D-peptide
 LEU-D    LEU      PEPT-D   D-LEUCINE                        D-peptide
 LYS-D    LYS      PEPT-D   D-LYSINE                         D-peptide
 MET-D    MET      PEPT-D   D-METHIONINE                     D-peptide
 MSE-D    MSE      PEPT-D   D-SELENOMETHIONINE               D-peptide
 ORN-D    ORN      PEPT-D   D-ORNITHINE                      D-peptide
 PHE-D    PHE      PEPT-D   D-PHENYLALANINE                  D-peptide
 PRO-D    PRO      PEPT-D   D-PROLINE                        D-peptide
 PTR-D    PTR      PEPT-D   D-PHOSPHOTYROSINE                D-peptide
 SER-D    SER      PEPT-D   D-SERINE                         D-peptide
 THR-D    THR      PEPT-D   D-THREONINE                      D-peptide
 TRP-D    TRP      PEPT-D   D-TRYPTOPHAN                     D-peptide
 TYR-D    TYR      PEPT-D   D-TYROSINE                       D-peptide
 VAL-D    VAL      PEPT-D   D-VALINE                         D-peptide
 NLE-D    NLE      PEPT-D   D-NORLEUCINE                     D-peptide
 ILG-D    ILG      PEPT-D   D-GLUTAMYL_GROUP                 D-peptide
 OCS-D    OCS      PEPT-D   D-CYSTEINESULFONIC_ACID          D-peptide
 KCX-D    KCX      PEPT-D   D-LYSINE_NZ-CARBOXYLIC_ACID      D-peptide
 SAH-D    SAH      PEPT-D   S-ADENOSYL-D-HOMOCYSTEINE        D-peptide
 SAM-D    SAM      PEPT-D   S-ADENOSYLMETHIONINE             D-peptide
 SEP-D    SEP      PEPT-D   D-PHOSPHOSERINE                  D-peptide
 LLP-D    LLP      PEPT-D   D-LYSINE-PYRIDOXAL-5*-PHOSPHATE  D-peptide
 HYP-D    HYP      PEPT-D   4-D-Hydroxyproline               D-peptide
 5HP-D    5HP      PEPT-D   5-D-Hydroxyproline               D-peptide
 CSO-D    CSO      PEPT-D   S-D-HYDROXYCYSTINE               D-peptide
 BLE      LEU      B2C      LEUCINE_BORONIC_ACID             non-polymer
 BLY      LYS      B2C      LYSINE_BORONIC_ACID              non-polymer
 B1F      PHE      B2C      PHENYLALANINE_BORONIC_ACID       non-polymer
 B2F      PHE      B2C      PHENYLALANINE_BORONIC_ACID       non-polymer
 B2A      ALA      B2C      ALANINE_BORONIC_ACID             non-polymer
 B2I      ILE      B2C      ISOLEUCINE_BORONIC_ACID          non-polymer
 B2V      VAL      B2C      VALINE_BORONIC_ACID              non-polymer
 BLE-D    LEU      B2C_D    D-LEUCINE_BORONIC_ACID           non-polymer
 BLY-D    LYS      B2C_D    D-LYSINE_BORONIC_ACID            non-polymer
 B1F-D    PHE      B2C_D    D-PHENYLALANINE_BORONIC_ACID     non-polymer
 B2F-D    PHE      B2C_D    D-PHENYLALANINE_BORONIC_ACID     non-polymer
 B2A-D    ALA      B2C_D    DLALANINE_BORONIC_ACID           non-polymer
 B2I-D    ILE      B2C_D    D-ISOLEUCINE_BORONIC_ACID        non-polymer
 B2V-D    VAL      B2C_D    D-VALINE_BORONIC_ACID            non-polymer
 1MA      Ar       1MA      6-HYDRO-1-METHYLADENOSINE-5*-MON RNA
 2MG      Gr       2MG      2N-METHYLGUANOSINE-5*-MONOPHOSPH RNA
 M2G      Gr       M2G      2N-DIMETHYLGUANOSINE-5*-MONOPHOS RNA
 OMC      Cr       O2*MET   O2*-METHYLCYTIDINE-5*-MONOPHOSPH RNA
 OMG      Gr       O2*MET   O2*-METHYLGUANOSINE-5*-MONOPHOSP RNA
 OMU      Ur       O2*MET   O2*-METHYLURIDINE-5*-MONOPHOSPHA RNA
 5MU      Ur       C5MET    5-METHYLURIDINE-5*-MONOPHOSPHATE RNA
 5MC      Cr       C5MET    5-METHYLCYTIDINE-5*-MONOPHOSPHAT RNA
 7MG      Gr       N7MET    7N-METHYL-8-HYDROGUANOSINE-5*-MO RNA
 H2U      Ur       .        5,6-DIHYDROURIDINE               RNA
 MAN-b-L  MAN-b-D  SUG-b-L  beta_L_mannose                   L-pyranose
 NAG-b-L  NAG-b-D  SUG-b-L  beta_L_N-acetyl-Glucose          L-pyranose
 GAL-b-L  GAL-b-D  SUG-b-L  beta_L_galactose                 L-pyranose
 GLC-b-L  GLC-b-D  SUG-b-L  beta_L_glucose                   L-pyranose
 MAN-a-D  MAN-b-D  SUG-a-D  alpha_D_mannose                  D-pyranose
 NAG-a-D  NAG-b-D  SUG-a-D  alpha_D_N-acetyl-Glucose         D-pyranose
 GAL-a-D  GAL-b-D  SUG-a-D  alpha_D_galactose                D-pyranose
 GLC-a-D  GLC-b-D  SUG-a-D  alpha_D_glucose                  D-pyranose
 MAN-a-L  MAN-b-D  SUG-a-L  alpha_L_mannose                  L-pyranose
 NAG-a-L  NAG-b-D  SUG-a-L  alpha_L_N-acetyl-Glucose         L-pyranose
 GAL-a-L  GAL-b-D  SUG-a-L  alpha_L_galactose                L-pyranose
 GLC-a-L  GLC-b-D  SUG-a-L  alpha_L_glucose                  L-pyranose
 FUC-a-D  FUC-a-L  SUG-a-D  alpha_D_fucose                   D-pyranose
 FUC-b-L  FUC-a-L  SUG-b-L  beta_L_fucose                    L-pyranose
 FUC-b-D  FUC-a-L  SUG-b-D  beta_D_fucose                    D-pyranose
 MAG      NAG-b-D  O1MET    metil_NAG                        D-pyranose
 MMA      MAN-b-D  O1MET    metil_MAN                        D-pyranose
 GSA      GAL-b-D  S2O4     O4-sulfonylgalactose             D-pyranose
 GCU-a-D  GCU-b-D  SUG-a-D  alpha_D_GLUCURONIC_ACID          D-pyranose
 CEG-a-D  CEG-b-D  SUG-a-D  alpha-D-CEG                      non-polymer
 GCU-a-L  GCU-b-D  SUG-a-L  alpha_L_GLUCURONIC_ACID          L-pyranose
 CEG-a-L  CEG-b-D  SUG-a-L  alpha-L-CEG                      non-polymer
 GCU-b-L  GCU-b-D  SUG-b-L  beta_L_GLUCURONIC_ACID           L-pyranose
 CEG-b-L  CEG-b-D  SUG-b-L  beta-L-CEG                       non-polymer
#
# ---   LIST OF SYNONYMS ---
#
data_comp_synonym_list
loop_
_chem_comp_synonym.comp_id
_chem_comp_synonym.comp_alternative_id
_chem_comp_synonym.mod_id
#TRP         TRY      . TRY was repurposed to a new l-peptide, not a synonym
ALA-D       DAL      .
VAL-D       DVA      .
PHE-D       DPN      .
PRO         DPR      .
TRP-D       DTR      .
THR         DTH      .
LEU-D       DLE      .
TYR         DTY      .
#Ad          A        .
#Cd          C        .
#Gd          G        .
#Td          T        .
#Ur          U        .
#Ad          +A       .
#Cd          +C       .
#Gd          +G       .
#Td          +T       .
#Ur          +U       .
#XYL         XLS      . obsolete NWM
SO4         SUL      .
#SO4         SO1      . obsolete NWM
#SO4         SO2      . obsolete NWM
#PO4         PHO      . obsolete NWM
#P           SPS      . obsolete NWM
#P           IPS      . obsolete NWM
ZN          ZN1      .
ZN          ZN2      .
#3GP         GMP      . obsolete NWM
HOH         WAT      .
#HOH         TIP      . #TIP moved to another ligand ~ 2014-04-20
HOH         H2O      .
HOH         OH2      .
HOH         DOD      .
BEZ         BOX      .
#ATA         AMT      . obsolete NWM
#GTT         GSH      . obsolete NWM difference charge
#PLM         PAM      . obsolete NWM
#NAG-b-D     NGA      . moved to GeoStd
NAG-b-D     NAG      .
MAN-b-D     MAN      .
GAL-b-D     GAL      .
GLC-b-D     GLC      .
FUC-a-L     FUC      .
FUC-a-D     FCA      .
FUC-b-D     FCB      .
GCU-b-D     GCU      .
CEG-b-D     CEG      .
#
data_comp_synonym_atom_list
loop_
_chem_comp_synonym_atom.comp_id
_chem_comp_synonym_atom.comp_alternative_id
_chem_comp_synonym_atom.atom_id
_chem_comp_synonym_atom.atom_alternative_id
PCA         .        OE     OE1
THR         .        OG1    OG
ILE         .        CD1    CD
5GP         .        P      PA
5GP         .        O1P    O1A
5GP         .        O2P    O2A
5GP         .        O3P    O3A
2AM         .        P      PA
2AM         .        O1P    O1A
2AM         .        O2P    O2A
2AM         .        O3P    O3A
3GP         .        P      PA
3GP         .        O1P    O1A
3GP         .        O2P    O2A
3GP         .        O3P    O3A
HOH         .        O      OW
HOH         .        O      OH2
HOH         .        H1     D1
HOH         .        H2     D2
HOH         .        O      OW0
HYP         .        CD     CD2
HYP         .        OD     OD1
CH3         .        C      C1
CH3         .        C      C1A
CH3         .        H1     H11
CH3         .        H2     H12
CH3         .        H3     H13
CH3         .        H1     HC1
CH3         .        H2     HC2
CH3         .        H3     HC3
CH3         .        H1     H1A1
CH3         .        H2     H1A2
CH3         .        H3     H1A3
NCO         .        N1     NH1
NCO         .        N2     NH2
NCO         .        N3     NH3
NCO         .        N4     NH4
NCO         .        N5     NH5
NCO         .        N6     NH6
2GP         .        O2P    O4P
2GP         .        C5*    C5R
2GP         .        O5*    O5R
2GP         .        C4*    C4R
2GP         .        O4*    O4R
2GP         .        C1*    C1R
2GP         .        C2*    C2R
2GP         .        O2*    O2R
2GP         .        C3*    C3R
2GP         .        O3*    O3R
AMP         .        P      PA
AMP         .        O1P    O1A
AMP         .        O2P    O2A
AMP         .        O3P    O3A
MO5         .        O1     OA
MO5         .        O2     OB
MO5         .        O3     OC
MO5         .        O4     OD
MO5         .        O5     OE
MO4         .        O1     OB
MO4         .        O2     OC
MO4         .        O3     OD
MO4         .        O4     OF
MO6         .        O1     OA
MO6         .        O2     OB
MO6         .        O3     OC
MO6         .        O4     OD
MO6         .        O5     OE
MO6         .        O6     OF
FOL         .        O4     OH4
BEN         .        C      C7
BOC         .        O1     OT1
BOC         .        C      CT1
BOC         .        O2     OT2
BOC         .        CT     CT2
BOC         .        C1     CT3
BOC         .        C2     CT4
BOC         .        C3     CT5
M2G         .        C2A    CM2
M2G         .        C2B    CM1
2MG         .        C2A    CM2
OMC         .        C2A    CM2
OMG         .        C2A    CM2
OMU         .        C2A    CM2
5MC         .        C5A    CM5
5MU         .        C5A    CM5
1MA         .        C1     CM1
7MG         .        C7     CM7
OME         .        C1     CM
OME         .        O1     O
FBP         .        O1P    O11
FBP         .        O2P    O12
FBP         .        O3P    O13
FBP         .        P2     P6
FBP         .        O4P    O61
FBP         .        O5P    O62
FBP         .        O6P    O63
CB3         .        O4     OA4
MAE         .        O1     O1A
MAE         .        O2     O1B
MAE         .        O3     O4A
MAE         .        O4     O4B
MPD         .        CM     C6
MPD         .        O2     O7
MPD         .        O4     O8
#NBN         .        C      C1
#NBN         .        C1     C3
#NBN         .        C2     C4
#NBN         .        N      N2
#NBN         .        C3     C5
#NBN         .        C4     C6
PMP         .        N4A    N4
PMP         .        O4P    OP4
PMP         .        O1P    OP1
PMP         .        O2P    OP2
PMP         .        O3P    OP3
BEZ         BOX      C      C1,
BEZ         BOX      O1     O1,
BEZ         BOX      O2     O2,
CBZ         .        O1     O
CBZ         .        O2     OA
CBZ         .        C1,    CB
CBZ         .        C1     CG
CBZ         .        C2     CD1
CBZ         .        C6     CD2
CBZ         .        C5     CE1
CBZ         .        C3     CE2
CBZ         .        C4     CZ
OAA         .        O4     O6
OAA         .        O3     O7
OAA         .        C4     C6
PLM         .        C10    CA
PLM         .        C11    CB
PLM         .        C12    CC
PLM         .        C13    CD
PLM         .        C14    CE
PLM         .        C15    CF
PLM         .        C16    CG
SPH         .        N2     N
SPH         .        C2     CA
SPH         .        C1     C
SPH         .        O1     O
TFA         .        C      C1
TFA         .        CT     C2
TOS         .        O1S    O1
TOS         .        O2S    O2
MPR         .        C      C1
MPR         .        CA     C2
MPR         .        HA1    H21
MPR         .        HA2    H22
MPR         .        CB     C3
MPR         .        HB1    H31
MPR         .        HB2    H32
MPR         .        SG     S3
ADD         .        N      N3
ADD         .        C      C1
ACB         .        N      N2
ILG         .        H      HN1
ILG-D       .        H      HN1
ALA         .        H      HN1
HEM         .        NA     N_A
HEM         .        NB     N_B
HEM         .        NC     N_C
HEM         .        ND     N_D
HEC         .        NA     N_A
HEC         .        NB     N_B
HEC         .        NC     N_C
HEC         .        ND     N_D
HMD         .        NA     N_A
HMD         .        NB     N_B
HMD         .        NC     N_C
HMD         .        ND     N_D
MMA         .        CM     C7
MMA         .        HM1    H71
MMA         .        HM2    H72
MMA         .        HM3    H73
RIB         .        C1     C1*
RIB         .        C2     C2*
RIB         .        C3     C3*
RIB         .        C5     C5*
RIB         .        C4     C5*
RIB         .        O1     O1*
RIB         .        O2     O2*
RIB         .        O3     O3*
RIB         .        O4     O4*
RIB         .        O5     O5*
ACE         .        HH31   H1
ACE         .        HH32   H2
ACE         .        HH33   H3
NH2         .        HN1    H1
NH2         .        HN2    H2
Ar          .        HO3*   H3T
Ar          .        HO5*   H5T
Cr          .        HO3*   H3T
Cr          .        HO5*   H5T
Gr          .        HO3*   H3T
Gr          .        HO5*   H5T
Ir          .        HO3*   H3T
Ir          .        HO5*   H5T
Ur          .        HO3*   H3T
Ur          .        HO5*   H5T
Ad          .        HO3*   H3T
Ad          .        HO5*   H5T
Cd          .        HO3*   H3T
Cd          .        HO5*   H5T
Gd          .        HO3*   H3T
Gd          .        HO5*   H5T
Td          .        HO3*   H3T
Td          .        HO5*   H5T
#
# ---   LIST OF LINKS ---
#
data_link_list
loop_
_chem_link.id
_chem_link.comp_id_1
_chem_link.mod_id_1
_chem_link.group_comp_1
_chem_link.comp_id_2
_chem_link.mod_id_2
_chem_link.group_comp_2
_chem_link.name
SS       CYS      .        .        CYS      .        .
 SS-bridge
MPR-CYS  MPR      .        .        CYS      .        .
 SS-bridge
CYS-MPR  CYS      .        .        MPR      .        .
 SS-bridge
TRANS             .        .        peptide  .        .        peptide
 default-peptide-link
PTRANS   .        .        peptide  PRO      .        .
 default-peptide-link_pro
NMTRANS   .        .       peptide  PRO      .        .
 default-peptide-link_cn
CIS      .        .        peptide  .        .        peptide
 cis-peptide-link
PCIS     .        .        peptide  PRO      .        .
 cis-peptide-link_pro
NMCIS     .        .       peptide  PRO      .        .
 cis-peptide-link_cn
NH2_CTERM          .       .        peptide  NH2      .        .
 cterm-peptide-link_nh2
gap      .        .        .        .        .        .
 gap-link
p        .        .        DNA/RNA  .        .        DNA/RNA
 default-DNA/RNA-link
FOR_C-N  FOR      .        .        .        .        peptide
 bond_FOR-C_=_N-peptide
FOR_C-C  .        .        peptide  FOR      .        .
 bond_FOR-C_=_C-peptide
FOR-LYZ  LYZ      .        .        FOR      .        .
 bond_FOR-C_=_NZ-LYZ
ACE_C-N  ACE      .        .        .        .        peptide
 bond_ACE-C_=_N_peptide
AHT-ALA  AHT      .        .        ALA      .        .
 bond_AHT-N2_=_CB-ALA
DFO-NME  DFO      .        .        NME      .        .
 bond_DFO-C_=_N-NME
DFO_C-N  DFO      .        .        .        .        peptide
 bond_DFO-C_=_N-peptide
DFO_N-C  .        .        peptide  DFO      .        .
 bond_DFO-N_=_C-peptide
STA-NME  DFO      .        .        NME      .        .
 bond_DFO-C_=_N-NME
STA_C-N  DFO      .        .        .        .        peptide
 bond_DFO-C_=_N-peptide
STA_N-C  .        .        peptide  DFO      .        .
 bond_DFO-N_=_C-peptide
STA_DFO  STA      .        .        DFO      .        .
 bond_STA-C_=_N-DFO
DFO_STA  DFO      .        .        STA      .        .
 bond_DFO-C_=_N-STA
STA_STA  STA      .        .        STA      .        .
 bond_STA-C_=_N-STA
DFO_DFO  DFO      .        .        DFO      .        .
 bond_DFO-C_=_N-DFO
IVA_C-N  IVA      .        .        .        .        peptide
 bond_IVA-C_=_N-peptide
BOC_C-N  BOC      .        .        .        .        peptide
 bond_BOC-C_=_N-peptide
NME_N-C  .        .        peptide  NME      .        .
 bond_NME-N_=_C-peptide
LINK_C-N .        .        polymer  .        .        polymer
 bond_C_=_N
LINK_CNp .        .        polymer  .        .        peptide
 bond_C_=_N-peptide
LINK_CpN .        .        peptide  .        .        polymer
 bond_C-peptide_=_N
BETA1-2  .        DEL-HO2  pyranose .        DEL-O1   pyranose
 glycosidic_bond_beta1-2
BETA1-3  .        DEL-HO3  pyranose .        DEL-O1   pyranose
 glycosidic_bond_beta1-3
BETA2-3  .        DEL-O2   pyranose SIA      .        .
 glycosidic_bond_beta1-3
BETA1-4  .        DEL-HO4  pyranose .        DEL-O1   pyranose
 glycosidic_bond_beta1-4
BETA1-6  .        DEL-HO6  pyranose .        DEL-O1   pyranose
 glycosidic_bond_beta1-6
ALPHA1-2 .        DEL-HO2  pyranose .        DEL-O1   pyranose
 glycosidic_bond_alpha1-2
ALPHA1-3 .        DEL-HO3  pyranose .        DEL-O1   pyranose
 glycosidic_bond_alpha1-3
ALPHA2-3 .        DEL-O2   pyranose SIA      .        .
 glycosidic_bond_alpha1-3
ALPHA1-4 .        DEL-HO4  pyranose .        DEL-O1   pyranose
 glycosidic_bond_alpha1-4
ALPHA1-6 .        DEL-HO6  pyranose .        DEL-O1   pyranose
 glycosidic_bond_alpha1-6
MAN-SER  MAN      DEL-O1   .        SER      DEL-HG   .
 bond_MAN-C1_=_SER-OG
NAG-SER  NAG      DEL-O1   .        SER      DEL-HG   .
 bond_NAG-C1_=_SER-OG
NAG-THR  NAG      DEL-O1   .        THR      DEL-HG1  .
 bond_NAG-C1_=_THR-OG1
MAN-THR  MAN      DEL-O1   .        THR      DEL-HG1  .
 bond_MAN-C1_=_THR-OG1
NAG-ASN  NAG      DEL-O1   .        ASN      DEL-HD22 .
 bond_NAG-C1_=_ASN-ND2
MAN-ASN  MAN      DEL-O1   .        ASN      DEL-HD22 .
 bond_MAN-C1_=_ASN-ND2
XYS-THR  XYS      XYS-O1   .        THR      DEL-HG1  .
 bond_XYS-C1_=_THR-OG1
XYS-SER  XYS      XYS-O1   .        SER      DEL-HG   .
 bond_XYS-C1_=_SER-OG
XYS-ASN  XYS      XYS-O1   .        ASN      DEL-HD22 .
 bond_XYS-C1_=_ASN-ND2
ZN-CYS   ZN       .        .        CYS      .        .
 bond_ZN_=_CYS-SG
FE-CYS   FE       .        .        CYS      .        .
 bond_FE_=_CYS-SG
SFN-TYR  SFN      .        .        TYR      .        .
 bond_SFN-S_=_TYR-OH
CH2-N2   CH2      .        .        .        .        DNA/RNA
 bond_CH2-CH2_=_Ar-N2
DM1-CH2  DM1      .        .        CH2      .        .
 bond_DM1-N3*_=_CH2-CH2
CH3-N1   CH3      .        .        .        .        DNA/RNA
 bond_CH3-C_=_Ar-N1
CH3-O2*  CH3      .        .        .        .        DNA/RNA
 bond_CH3-C_=-O2*
MG-O1P   MG       .        .        .        .        DNA/RNA
 bond_MG_=-O1P
MG-O2P   MG       .        .        .        .        DNA/RNA
 bond_MG_=-O2P
BR-C5    BR       .        .        .        .        DNA/RNA
 bond_BR_=-C5
ILG_CD-N ILG      .        .        .        .        polymer
 bond_ILG-CD_=N-polymer
ILG_CD-p ILG      .        .        .        .        peptide
 bond_ILG-CD_=N-peptide
symmetry .        .        .        .        .        .
 dummy_link
#
# ---   LIST OF MODIFICATIONS ---
#
data_mod_list
loop_
_chem_mod.id
_chem_mod.name
_chem_mod.comp_id
_chem_mod.group_id
NH3      NH3-terminus                                     .        peptide
NH1      NH1-terminus                                     .        peptide
NH2      NH2-terminus_for_proline                         .        peptide
NH2N     NH2-terminus_proline_type_with_CN                .        peptide
COO      COO-terminus                                     .        peptide
COOH     COOH-terminus                                    .        peptide
ACID-ASP ACID-side-chain-acid                             .        peptide
ACID-GLU ACID-side-chain-acid                             .        peptide
AA-STAND AA_to_residue_modification                       .        peptide
AA-STPRO AA_to_residue_modification_for_proline           .        peptide
NA-STAND DNA/RNA_to_residue_modification                  .        DNA/RNA
CM-COO   CM-COO-terminus                                  .        polymer
5*END    DNA/RNA-5*-terminus                              .        DNA/RNA
3*END    DNA/RNA-3*-terminus                              .        DNA/RNA
p5*END   DNA/RNA-p5*-terminus                             .        DNA/RNA
p3*END   DNA/RNA-p3*-terminus                             .        DNA/RNA
FOR-N    N-terminus_of_formyl                             .        .
FOR-C    C-terminus_of_formyl                             .        .
G-N2     delete_N2_from_guanosine                         .        DNA/RNA
DEL-O1   delete_O1_from_saccharide                        .        pyranose
DEL-O2   delete_O2_from_saccharide                        .        .
DEL-HO2  delete_HO2_from_saccharide                       .        pyranose
DEL-HO3  delete_HO3_from_saccharide                       .        pyranose
DEL-HO4  delete_HO4_from_saccharide                       .        pyranose
DEL-HO6  delete_HO6_from_saccharide                       .        pyranose
DEL-OXT  delete_OXT_from_peptide                          .        .
SUG-b-L  change_sugar_to_beta_L                           .        pyranose
SUG-a-D  change_sugar_to_alpha_D                          .        pyranose
SUG-b-D  change_sugar_to_beta_D                           .        pyranose
SUG-a-L  change_sugar_to_alpha_L                          .        pyranose
O1MET    O1_metyl_of_sugar                                .        pyranose
S2O4     O4_sulfonyl_of_GAL                               GAL-b-D  .
PEPT-D   change_peptide_to_D                              .        peptide
1MA      N1-metyl_of_adenosine                            .        DNA/RNA
1MG      N1-metyl_of_guanosine                            .        DNA/RNA
2MG      N2-metyl_of_guanosine                            .        DNA/RNA
M2G      N2-dimetyl_of_guanosine                          .        DNA/RNA
O2*MET   O2*_metyl                                        .        DNA/RNA
C5MET    C5_metyl                                         .        DNA/RNA
N7MET    N7_metyl                                         .        DNA/RNA
RNA-O2*  delete_O2*_from_RNA                              .        DNA/RNA
XYS-O1   delete_O1_from_XYS                               .        .
B2C      replace_B_to_C                                   .        peptide
B2C_D    replace_B_to_C_for_D-peptide                     .        peptide
RENAME   change_monomer"s_name                            .        .
TERMINUS chain_terminus_without_modification              .        .
DEL-HD22 delete_HD22_from_ASN                             ASN      .
DEL-HG   delete_HG_from_SER                               SER      .
DEL-HG1  delete_HG1_from_THR                              THR      .
#
data_link_MPR-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MPR-CYS  1 SG      2 SG        single      2.031    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 MPR-CYS  1 CB      1 SG      2 SG      110.000    3.000
 MPR-CYS  1 SG      2 SG      2 CB      110.000    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 MPR-CYS  ss       1 CB     1 SG     2 SG     2 CB       90.00  10.0 2
#
data_link_CYS-MPR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 CYS-MPR  1 SG      2 SG        single      2.031    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 CYS-MPR  1 CB      1 SG      2 SG      110.000    3.000
 CYS-MPR  1 SG      2 SG      2 CB      110.000    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 CYS-MPR  ss       1 CB     1 SG     2 SG     2 CB       90.00  10.0 2
#
data_link_TRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 TRANS    1 C       2 N         single       1.329    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 TRANS    1 O       1 C       2 N       123.000    1.600
 TRANS    1 CA      1 C       2 N       116.200    2.000
 TRANS    1 C       2 N       2 H       124.300    3.000
 TRANS    1 C       2 N       2 CA      121.700    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 TRANS    psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 TRANS    omega    1 CA     1 C      2 N      2 CA      180.00   5.0 0
 TRANS    phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 TRANS      plane1    1 CA        0.020
 TRANS      plane1    1 C         0.020
 TRANS      plane1    1 O         0.020
 TRANS      plane1    2 N         0.020
 TRANS      plane2    1 C         0.020
 TRANS      plane2    2 N         0.020
 TRANS      plane2    2 CA        0.020
 TRANS      plane2    2 H         0.020
#

data_link_NH2_CTERM
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NH2_CTERM    1 C       2 N         single       1.329    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NH2_CTERM    1 O       1 C       2 N       123.000    1.600
 NH2_CTERM    1 CA      1 C       2 N       116.200    2.000
 NH2_CTERM    1 C       2 N       2 HN1     120.000    2.000
 NH2_CTERM    1 C       2 N       2 HN2     120.000    2.000
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 NH2_CTERM      plane1    1 CA        0.020
 NH2_CTERM      plane1    1 C         0.020
 NH2_CTERM      plane1    1 O         0.020
 NH2_CTERM      plane1    2 N         0.020
 NH2_CTERM      plane1    2 HN1       0.020
 NH2_CTERM      plane1    2 HN2       0.020
#


data_link_PTRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 PTRANS   1 C       2 N         single       1.341    0.016
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 PTRANS   1 O       1 C       2 N       123.000    1.600
 PTRANS   1 CA      1 C       2 N       116.900    1.500
 PTRANS   1 C       2 N       2 CD      125.000    4.100
 PTRANS   1 C       2 N       2 CA      122.600    5.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 PTRANS   psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 PTRANS   omega    1 CA     1 C      2 N      2 CA      180.00   5.0 0
 PTRANS   phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 PTRANS     plane1    1 CA        0.020
 PTRANS     plane1    1 C         0.020
 PTRANS     plane1    1 O         0.020
 PTRANS     plane1    2 N         0.020
 PTRANS     plane2    1 C         0.050
 PTRANS     plane2    2 N         0.050
 PTRANS     plane2    2 CA        0.050
 PTRANS     plane2    2 CD        0.050
#
data_link_NMTRANS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NMTRANS   1 C       2 N         single       1.329    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NMTRANS   1 O       1 C       2 N       123.000    1.600
 NMTRANS   1 CA      1 C       2 N       116.200    2.000
 NMTRANS   1 C       2 N       2 CN      124.300    3.000
 NMTRANS   1 C       2 N       2 CA      121.700    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 NMTRANS   psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 NMTRANS   omega    1 CA     1 C      2 N      2 CA      180.00   5.0 0
 NMTRANS   phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 NMTRANS     plane1    1 CA        0.020
 NMTRANS     plane1    1 C         0.020
 NMTRANS     plane1    1 O         0.020
 NMTRANS     plane1    2 N         0.020
 NMTRANS     plane2    1 C         0.050
 NMTRANS     plane2    2 N         0.050
 NMTRANS     plane2    2 CA        0.050
 NMTRANS     plane2    2 CN        0.050
#
data_link_CIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 CIS      1 C       2 N         single       1.329    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 CIS      1 O       1 C       2 N       123.000    1.600
 CIS      1 CA      1 C       2 N       116.200    2.000
 CIS      1 C       2 N       2 H       124.300    3.000
 CIS      1 C       2 N       2 CA      121.700    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 CIS      psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 CIS      omega    1 CA     1 C      2 N      2 CA        0.00   5.0 0
 CIS      phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 CIS        plane1    1 CA        0.020
 CIS        plane1    1 C         0.020
 CIS        plane1    1 O         0.020
 CIS        plane1    2 N         0.020
 CIS        plane2    1 C         0.020
 CIS        plane2    2 N         0.020
 CIS        plane2    2 CA        0.020
 CIS        plane2    2 H         0.020
#
data_link_PCIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 PCIS     1 C       2 N         single       1.338    0.019
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 PCIS     1 O       1 C       2 N       121.100    1.900
 PCIS     1 CA      1 C       2 N       117.100    2.800
 PCIS     1 C       2 N       2 CD      120.600    2.200
 PCIS     1 C       2 N       2 CA      127.000    2.400
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 PCIS     psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 PCIS     omega    1 CA     1 C      2 N      2 CA        0.00   5.0 0
 PCIS     phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 PCIS       plane1    1 CA        0.020
 PCIS       plane1    1 C         0.020
 PCIS       plane1    1 O         0.020
 PCIS       plane1    2 N         0.020
 PCIS       plane2    1 C         0.050
 PCIS       plane2    2 N         0.050
 PCIS       plane2    2 CA        0.050
 PCIS       plane2    2 CD        0.050
#
data_link_NMCIS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NMCIS     1 C       2 N         single       1.329    0.014
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NMCIS     1 O       1 C       2 N       123.000    1.600
 NMCIS     1 CA      1 C       2 N       116.200    2.000
 NMCIS     1 C       2 N       2 CN      124.300    3.000
 NMCIS     1 C       2 N       2 CA      121.700    1.800
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 NMCIS     psi      1 N      1 CA     1 C      2 N       160.00  30.0 2
 NMCIS     omega    1 CA     1 C      2 N      2 CA        0.00   5.0 0
 NMCIS     phi      1 C      2 N      2 CA     2 C        60.00  20.0 3
loop_
_chem_link_plane.link_id
_chem_link_plane.plane_id
_chem_link_plane.atom_comp_id
_chem_link_plane.atom_id
_chem_link_plane.dist_esd
 NMCIS       plane1    1 CA        0.020
 NMCIS       plane1    1 C         0.020
 NMCIS       plane1    1 O         0.020
 NMCIS       plane1    2 N         0.020
 NMCIS       plane2    1 C         0.050
 NMCIS       plane2    2 N         0.050
 NMCIS       plane2    2 CA        0.050
 NMCIS       plane2    2 CN        0.050
#
data_link_gap
#
#
data_link_p
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 p        1 O3*     2 P         single       1.600    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 p        1 O3*     2 P       2 O5*     103.000    3.000
 p        1 O3*     2 P       2 O1P     108.000    3.000
 p        1 O3*     2 P       2 O2P     108.000    3.000
 p        1 C3*     1 O3*     2 P       120.000    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 p        epsil    1 C4*    1 C3*    1 O3*    2 P       190.00  30.0 3
 p        zeta     1 C3*    1 O3*    2 P      2 O5*     260.00  30.0 3
 p        alpha    1 O3*    2 P      2 O5*    2 C5*     300.00  20.0 3
#
data_link_FOR_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 FOR_C-N  1 C       2 N         single       1.329    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 FOR_C-N  1 C       2 N       2 CA      121.700    3.000
 FOR_C-N  1 O       1 C       2 N       123.000    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 FOR_C-N  var1     1 O      1 C      2 N      2 CA        0.00  30.0 2
#
data_link_FOR_C-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 FOR_C-C  1 C       2 C         single       1.521    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 FOR_C-C  1 C       2 C       2 O       124.100    3.000
 FOR_C-C  1 O       1 C       2 C       129.100    3.000
#
data_link_FOR-LYZ
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 FOR-LYZ  1 NZ      2 C         single       1.329    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 FOR-LYZ  2 C       1 NE      1 CE      111.000    3.000
 FOR-LYZ  2 O       2 C       1 NZ      120.000    3.000
 FOR-LYZ  2 OXT     2 C       1 NZ      120.000    3.000
 FOR-LYZ  2 O       2 C       2 OXT     120.000    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 FOR-LYZ  var1     1 CD     1 CE     1 NZ     2 C       180.00  30.0 2
 FOR-LYZ  var2     1 CE     1 NZ     2 C      2 OXT     180.00  30.0 2
#
data_link_AHT-ALA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 AHT-ALA  1 N2      2 CB        single       1.521    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 AHT-ALA  1 N2      2 CB      2 CA      109.900    3.000
 AHT-ALA  1 C2      1 N2      2 CB      119.300    3.000
#
data_link_DFO-NME
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DFO-NME  1 C       2 N         single       1.308    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DFO-NME  1 C       2 N       2 CH3     123.400    3.000
 DFO-NME  1 O       1 C       2 N       126.200    3.000
#
data_link_DFO_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DFO_C-N  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DFO_C-N  1 O       1 C       2 N       129.100    3.000
 DFO_C-N  1 C       2 N       2 CA      119.300    3.000
#
data_link_DFO_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DFO_N-C  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DFO_N-C  1 O       1 C       2 N       129.100    3.000
 DFO_N-C  1 C       2 N       2 CA      119.300    3.000
#
data_link_STA-NME
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 STA-NME  1 C       2 N         single       1.308    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 STA-NME  1 C       2 N       2 CH3     123.400    3.000
 STA-NME  1 O       1 C       2 N       126.200    3.000
#
data_link_STA_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 STA_C-N  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 STA_C-N  1 O       1 C       2 N       129.100    3.000
 STA_C-N  1 C       2 N       2 CA      119.300    3.000
#
data_link_STA_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 STA_N-C  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 STA_N-C  1 O       1 C       2 N       129.100    3.000
 STA_N-C  1 C       2 N       2 CA      119.300    3.000
#
data_link_STA_DFO
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 STA_DFO  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 STA_DFO  1 O       1 C       2 N       129.100    3.000
 STA_DFO  1 C       2 N       2 CA      119.300    3.000
#
data_link_DFO_STA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DFO_STA  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DFO_STA  1 O       1 C       2 N       129.100    3.000
 DFO_STA  1 C       2 N       2 CA      119.300    3.000
#
data_link_STA_STA
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 STA_STA  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 STA_STA  1 O       1 C       2 N       129.100    3.000
 STA_STA  1 C       2 N       2 CA      119.300    3.000
#
data_link_DFO_DFO
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DFO_DFO  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DFO_DFO  1 O       1 C       2 N       129.100    3.000
 DFO_DFO  1 C       2 N       2 CA      119.300    3.000
#
data_link_IVA_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 IVA_C-N  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 IVA_C-N  1 O       1 C       2 N       129.100    3.000
 IVA_C-N  1 C       2 N       2 CA      119.300    3.000
#
data_link_BOC_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BOC_C-N  1 C       2 N         single       1.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BOC_C-N  1 O1      1 C       2 N       129.100    3.000
 BOC_C-N  1 C       2 N       2 CA      119.300    3.000
#
data_link_NME_N-C
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NME_N-C  1 C       2 N         single       1.308    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NME_N-C  1 O       1 C       2 N       126.200    3.000
 NME_N-C  1 C       2 N       2 CH3     123.400    3.000
#
data_link_LINK_C-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 LINK_C-N 1 C       2 N         single       1.329    0.020
#
data_link_LINK_CNp
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 LINK_CNp 1 C       2 N         single       1.329    0.020
#
data_link_LINK_CpN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 LINK_CpN 1 C       2 N         single       1.329    0.020
#
data_link_BETA1-2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-2  1 O2      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-2  1 C2      1 O2      2 C1      108.700    3.000
 BETA1-2  1 O2      2 C1      2 O5      112.300    3.000
 BETA1-2  1 O2      2 C1      2 C2      109.470    3.000
 BETA1-2  1 O2      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 BETA1-2  BETA_1   1 O2     2 C1     2 C2     2 C3        0.00  20.0 1
 BETA1-2  BETA_2   1 C2     1 O2     2 C1     2 C2        0.00  20.0 1
 BETA1-2  BETA_3   1 C1     1 C2     1 O2     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-2    2 C1      1 O2      2 O5      2 C2      positiv
#
data_link_BETA1-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-3  1 O3      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-3  1 C3      1 O3      2 C1      108.700    3.000
 BETA1-3  1 O3      2 C1      2 O5      112.300    3.000
 BETA1-3  1 O3      2 C1      2 C2      109.470    3.000
 BETA1-3  1 O3      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 BETA1-3  BETA_1   1 O3     2 C1     2 C2     2 C3        0.00  20.0 1
 BETA1-3  BETA_2   1 C3     1 O3     2 C1     2 C2        0.00  20.0 1
 BETA1-3  BETA_3   1 C2     1 C3     1 O3     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-3    2 C1      1 O3      2 O5      2 C2      positiv
#
data_link_BETA2-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA2-3  1 C2      2 O3        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA2-3  1 C2      2 O3      2 C1      108.700    3.000
 BETA2-3  1 C1      1 C2      2 O3      112.300    3.000
#
data_link_BETA1-4
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-4  1 O4      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-4  1 C4      1 O4      2 C1      108.700    3.000
 BETA1-4  1 O4      2 C1      2 O5      112.300    3.000
 BETA1-4  1 O4      2 C1      2 C2      109.470    3.000
 BETA1-4  1 O4      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 BETA1-4  BETA_1   1 O4     2 C1     2 C2     2 C3        0.00  20.0 1
 BETA1-4  BETA_2   1 C4     1 O4     2 C1     2 C2        0.00  20.0 1
 BETA1-4  BETA_3   1 C3     1 C4     1 O4     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-4    2 C1      1 O4      2 O5      2 C2      positiv
#
data_link_BETA1-6
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BETA1-6  1 O6      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 BETA1-6  1 C6      1 O6      2 C1      108.700    3.000
 BETA1-6  1 O6      2 C1      2 O5      112.300    3.000
 BETA1-6  1 O6      2 C1      2 C2      109.470    3.000
 BETA1-6  1 O6      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 BETA1-6  BETA_1   1 O6     2 C1     2 C2     2 C3        0.00  20.0 1
 BETA1-6  BETA_2   1 C6     1 O6     2 C1     2 C2        0.00  20.0 1
 BETA1-6  BETA_3   1 C5     1 C6     1 O6     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 BETA1-6    2 C1      1 O6      2 O5      2 C2      positiv
#
data_link_ALPHA1-2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-2 1 O2      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-2 1 C2      1 O2      2 C1      108.700    3.000
 ALPHA1-2 1 O2      2 C1      2 O5      112.300    3.000
 ALPHA1-2 1 O2      2 C1      2 C2      109.470    3.000
 ALPHA1-2 1 O2      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 ALPHA1-2 ALPHA_1  1 O2     2 C1     2 C2     2 C3        0.00  20.0 1
 ALPHA1-2 ALPHA_2  1 C2     1 O2     2 C1     2 C2        0.00  20.0 1
 ALPHA1-2 ALPHA_3  1 C1     1 C2     1 O2     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-2   2 C1      1 O2      2 O5      2 C2      negativ
#
data_link_ALPHA1-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-3 1 O3      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-3 1 C3      1 O3      2 C1      108.700    3.000
 ALPHA1-3 1 O3      2 C1      2 O5      112.300    3.000
 ALPHA1-3 1 O3      2 C1      2 C2      109.470    3.000
 ALPHA1-3 1 O3      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 ALPHA1-3 ALPHA_1  1 O3     2 C1     2 C2     2 C3        0.00  20.0 1
 ALPHA1-3 ALPHA_2  1 C3     1 O3     2 C1     2 C2        0.00  20.0 1
 ALPHA1-3 ALPHA_3  1 C2     1 C3     1 O3     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-3   2 C1      1 O3      2 O5      2 C2      negativ
#
data_link_ALPHA2-3
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA2-3 1 C2      2 O3        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA2-3 1 C2      2 O3      2 C1      108.700    3.000
 ALPHA2-3 1 C1      1 C2      2 O3      112.300    3.000
#
data_link_ALPHA1-4
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-4 1 O4      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-4 1 C4      1 O4      2 C1      108.700    3.000
 ALPHA1-4 1 O4      2 C1      2 O5      112.300    3.000
 ALPHA1-4 1 O4      2 C1      2 C2      109.470    3.000
 ALPHA1-4 1 O4      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 ALPHA1-4 ALPHA_1  1 O4     2 C1     2 C2     2 C3        0.00  20.0 1
 ALPHA1-4 ALPHA_2  1 C4     1 O4     2 C1     2 C2        0.00  20.0 1
 ALPHA1-4 ALPHA_3  1 C3     1 C4     1 O4     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-4   2 C1      1 O4      2 O5      2 C2      negativ
#
data_link_ALPHA1-6
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ALPHA1-6 1 O6      2 C1        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ALPHA1-6 1 C6      1 O6      2 C1      108.700    3.000
 ALPHA1-6 1 O6      2 C1      2 O5      112.300    3.000
 ALPHA1-6 1 O6      2 C1      2 C2      109.470    3.000
 ALPHA1-6 1 O6      2 C1      2 H1      109.470    3.000
loop_
_chem_link_tor.link_id
_chem_link_tor.id
_chem_link_tor.atom_1_comp_id
_chem_link_tor.atom_id_1
_chem_link_tor.atom_2_comp_id
_chem_link_tor.atom_id_2
_chem_link_tor.atom_3_comp_id
_chem_link_tor.atom_id_3
_chem_link_tor.atom_4_comp_id
_chem_link_tor.atom_id_4
_chem_link_tor.value_angle
_chem_link_tor.value_angle_esd
_chem_link_tor.period
 ALPHA1-6 ALPHA_1  1 O6     2 C1     2 C2     2 C3        0.00  20.0 1
 ALPHA1-6 ALPHA_2  1 C6     1 O6     2 C1     2 C2        0.00  20.0 1
 ALPHA1-6 ALPHA_3  1 C5     1 C6     1 O6     2 C1        0.00  20.0 1
loop_
_chem_link_chir.link_id
_chem_link_chir.atom_centre_comp_id
_chem_link_chir.atom_id_centre
_chem_link_chir.atom_1_comp_id
_chem_link_chir.atom_id_1
_chem_link_chir.atom_2_comp_id
_chem_link_chir.atom_id_2
_chem_link_chir.atom_3_comp_id
_chem_link_chir.atom_id_3
_chem_link_chir.volume_sign
 ALPHA1-6   2 C1      1 O6      2 O5      2 C2      negativ
#
data_link_MAN-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MAN-SER  1 C1      2 OG        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 MAN-SER  1 C1      2 OG      2 CB      108.700    3.000
 MAN-SER  1 O5      1 C1      2 OG      112.300    3.000
#
data_link_NAG-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NAG-SER  1 C1      2 OG        single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NAG-SER  1 C1      2 OG      2 CB      108.700    3.000
 NAG-SER  1 O5      1 C1      2 OG      112.300    3.000
#
data_link_NAG-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NAG-THR  1 C1      2 OG1       single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NAG-THR  1 C1      2 OG1     2 CB      108.700    3.000
 NAG-THR  1 O5      1 C1      2 OG1     112.300    3.000
#
data_link_MAN-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MAN-THR  1 C1      2 OG1       single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 MAN-THR  1 C1      2 OG1     2 CB      108.700    3.000
 MAN-THR  1 O5      1 C1      2 OG1     112.300    3.000
#
data_link_NAG-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 NAG-ASN  1 C1      2 ND2       single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 NAG-ASN  1 C1      2 ND2     2 CG      108.700    3.000
 NAG-ASN  1 O5      1 C1      2 ND2     112.300    3.000
#
data_link_MAN-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MAN-ASN  1 C1      2 ND2       single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 MAN-ASN  1 C1      2 ND2     2 CG      108.700    3.000
 MAN-ASN  1 O5      1 C1      2 ND2     112.300    3.000
#
data_link_XYS-THR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 XYS-THR  1 C1      2 OG1       single       1.413    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 XYS-THR  1 C1      2 OG1     2 CB      118.700    3.000
 XYS-THR  1 O5      1 C1      2 OG1     116.100    3.000
#
data_link_XYS-SER
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 XYS-SER  1 C1      2 OG        single       1.413    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 XYS-SER  1 C1      2 OG      2 CB      118.700    3.000
 XYS-SER  1 O5      1 C1      2 OG      116.100    3.000
#
data_link_XYS-ASN
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 XYS-ASN  1 C1      2 ND2       single       1.439    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 XYS-ASN  1 C1      2 ND2     2 CG      118.700    3.000
 XYS-ASN  1 O5      1 C1      2 ND2     116.100    3.000
#
data_link_ZN-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ZN-CYS   1 ZN      2 SG        single       2.340    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 ZN-CYS   1 ZN      2 SG      2 CB      109.000    3.000
#
data_link_FE-CYS
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 FE-CYS   1 FE      2 SG        single       2.260    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 FE-CYS   1 FE      2 SG      2 CB      109.470    3.000
#
data_link_SFN-TYR
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 SFN-TYR  1 S       2 OH        single       1.669    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 SFN-TYR  1 S       2 OH      2 CZ      120.000    3.000
 SFN-TYR  1 O3      1 S       2 OH       98.000    3.000
#
data_link_CH2-N2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 CH2-N2   1 CH2     2 N2        single       1.465    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 CH2-N2   1 CH2     2 N2      2 C2      111.100    3.000
#
data_link_DM1-CH2
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 DM1-CH2  1 N3*     2 CH2       single       1.529    0.020
loop_
_chem_link_angle.link_id
_chem_link_angle.atom_1_comp_id
_chem_link_angle.atom_id_1
_chem_link_angle.atom_2_comp_id
_chem_link_angle.atom_id_2
_chem_link_angle.atom_3_comp_id
_chem_link_angle.atom_id_3
_chem_link_angle.value_angle
_chem_link_angle.value_angle_esd
 DM1-CH2  1 C3*     1 N3*     2 CH2     117.400    3.000
#
data_link_CH3-N1
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 CH3-N1   1 C       2 N1        single       1.465    0.020
#
data_link_CH3-O2*
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 CH3-O2*  1 C       2 O2*       single       1.410    0.020
#
data_link_MG-O1P
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MG-O1P   1 MG      2 O1P       single       2.180    0.020
#
data_link_MG-O2P
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 MG-O2P   1 MG      2 O2P       single       2.180    0.020
#
data_link_BR-C5
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 BR-C5    1 BR      2 C5        single       1.820    0.020
#
data_link_ILG_CD-N
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ILG_CD-N 1 CD      2 N         .           1.330    0.020
#
data_link_ILG_CD-p
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 ILG_CD-p 1 CD      2 N         .           1.330    0.020
#
data_link_symmetry
#
loop_
_chem_link_bond.link_id
_chem_link_bond.atom_1_comp_id
_chem_link_bond.atom_id_1
_chem_link_bond.atom_2_comp_id
_chem_link_bond.atom_id_2
_chem_link_bond.type
_chem_link_bond.value_dist
_chem_link_bond.value_dist_esd
 symmetry 0 .       0 .         .           0.000    0.020
#
data_mod_AA-STAND
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 AA-STAND      change   N      N      .    NH1    -0.204
 AA-STAND      delete   H      .      .    .        .
 AA-STAND      delete   HN     .      .    .        .
 AA-STAND      delete   H1     .      .    .        .
 AA-STAND      delete   H2     .      .    .        .
 AA-STAND      delete   H3     .      .    .        .
 AA-STAND      delete   HN1    .      .    .        .
 AA-STAND      delete   HN2    .      .    .        .
 AA-STAND      delete   HN3    .      .    .        .
 AA-STAND      delete   OXT    .      .    .        .
 AA-STAND      delete   HXT    .      .    .        .
 AA-STAND      add      .      H      H    HNH1    0.204
 AA-STAND      change   C      C      .    C       0.318
 AA-STAND      change   O      O      .    O      -0.422
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 AA-STAND      change   N      n/a    .        .      START
 AA-STAND      change   C      CA     .        .      END
 AA-STAND      add      H      N      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 AA-STAND      add      N       H         single       0.860    0.020
 AA-STAND      change   N       CA        single       1.458    0.021
 AA-STAND      change   C       O         double       1.231    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 AA-STAND      add      H       N       CA      114.000    3.000
 AA-STAND      change   CA      C       O       120.800    1.700
#
data_mod_AA-STPRO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 AA-STPRO      change   N      N      .    N      -0.048
 AA-STPRO      delete   H      .      .    .        .
 AA-STPRO      delete   HN     .      .    .        .
 AA-STPRO      delete   H1     .      .    .        .
 AA-STPRO      delete   H2     .      .    .        .
 AA-STPRO      delete   H3     .      .    .        .
 AA-STPRO      delete   HN1    .      .    .        .
 AA-STPRO      delete   HN2    .      .    .        .
 AA-STPRO      delete   HN3    .      .    .        .
 AA-STPRO      delete   OXT    .      .    .        .
 AA-STPRO      delete   HXT    .      .    .        .
 AA-STPRO      change   C      C      .    C       0.318
 AA-STPRO      change   O      O      .    O      -0.422
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 AA-STPRO      change   N      n/a    .        .      START
 AA-STPRO      change   C      CA     .        .      END
 loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 AA-STPRO      change   N       CA        single       1.458    0.021
 AA-STPRO      change   C       O         double       1.231    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
  AA-STPRO      change   CA      C       O       120.000    1.700
#
data_mod_COO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 COO      change   C      C      .    C       0.340
 COO      change   O      O      .    OC     -0.350
 COO      add      .      OXT    O    OC     -0.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 COO      add      OXT    C      .        .      END
 COO      change   C      n/a    .        OXT    .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 COO      change   C       O         deloc       1.231    0.020
 COO      add      C       OXT       deloc       1.231    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 COO      change   CA      C       O       121.000    3.000
 COO      add      CA      C       OXT     121.000    3.000
 COO      add      O       C       OXT     118.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 COO      add      psi      N      CA     C      OXT     160.00  30.0 2
loop_
_chem_mod_plane_atom.mod_id
_chem_mod_plane_atom.function
_chem_mod_plane_atom.plane_id
_chem_mod_plane_atom.atom_id
_chem_mod_plane_atom.new_dist_esd
 COO        add       oxt      C         0.020
 COO        add       oxt      CA        0.020
 COO        add       oxt      O         0.020
 COO        add       oxt      OXT       0.020
#
data_mod_CM-COO
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 CM-COO   change   C      C      .    C       0.340
 CM-COO   change   O      O      .    OC     -0.350
 CM-COO   add      .      OXT    O    OC     -0.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 CM-COO   add      OXT    C      .        .      END
 CM-COO   change   C      n/a    .        OXT    .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 CM-COO   change   C       O         deloc       1.231    0.020
 CM-COO   add      C       OXT       deloc       1.231    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 CM-COO   change   CM      C       O       121.000    3.000
 CM-COO   add      CM      C       OXT     121.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 CM-COO   add      psi      CH     CM     C      OXT     160.00  30.0 2
#
data_mod_NA-STAND
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 NA-STAND   delete   O3T      .      .    .        .
 NA-STAND   delete   O3P      .      .    .        .
 NA-STAND   delete   HOP1     .      .    .        .
 NA-STAND   delete   HOP2     .      .    .        .
 NA-STAND   delete   HOP3     .      .    .        .
 NA-STAND   change   O3*      .      .    OC2      .
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 NA-STAND   add      P      n/a    .        .     START
#
data_mod_p5*END
#
# CCI MANIPULATION 2007-08-11: HOP3 added
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 p5*END   add      .      O3T    O    OP     -0.340
 p5*END   add      .      HOP3   H    HOH1    0.010
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 p5*END   change   P      O3T    .        O5*    .
 p5*END   add      O3T    n/a    .        P      START
 p5*END   add      HOP3   O3T    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 p5*END   add      O3T     P         deloc       1.480    0.020
 p5*END   add      O3T     HOP3      single      1.023    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 p5*END   add      O3T     P       O1P     109.470    3.000
 p5*END   add      O3T     P       O2P     109.470    3.000
 p5*END   add      O3T     P       O5*     109.470    3.000
 p5*END   add      P       O3T     HOP3    109.470    3.000
#
data_mod_p3*END
#
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 p3*END    change   O3*    O3*    .    OH1    -0.257
 p3*END    add      .      HO3*   H    HOH1    0.156
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 p3*END    change   O3*    C3*    .        .      END
 p3*END    add      HO3*   O3*    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 p3*END    add      O3*     HO3*      single       0.980    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 p3*END    add      C3*     O3*     HO3*    120.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 p3*END    add      hh       C4*    C3*    O3*    HO3*      0.00  30.0 3
#
#
data_mod_FOR-N
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 FOR-N    add      .      H      H    HC1     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 FOR-N    add      H      C      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 FOR-N    add      C       H         single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 FOR-N    add      H       C       O       121.000    3.000
#
data_mod_FOR-C
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 FOR-C    change   O      O      .    OC     -0.350
 FOR-C    add      .      OXT    O    OC     -0.350
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 FOR-C    add      OXT    C      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 FOR-C    change   C       O         deloc       1.231    0.020
 FOR-C    add      C       OXT       deloc       1.231    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 FOR-C    add      O       C       OXT     120.000    3.000
#
data_mod_G-N2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 G-N2     delete   N2     .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 G-N2     delete   N2     n/a    .        .      .
#
data_mod_DEL-O1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-O1   delete   O1     .      .    .       0.000
 DEL-O1   delete   HO1    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-O1   delete   O1     n/a    .        .      .
 DEL-O1   delete   HO1    n/a    .        .      .
#
data_mod_DEL-O2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-O2   delete   O2     .      .    .       0.000
 DEL-O2   delete   HO2    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-O2   delete   O2     n/a    .        .      .
 DEL-O2   delete   HO2    n/a    .        .      .
#
data_mod_DEL-HO2
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HO2  delete   HO2    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-HO2  change   O2     n/a    .        .      END
#
data_mod_DEL-HO3
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HO3  delete   HO3    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-HO3  change   O3     n/a    .        .      END
#
data_mod_DEL-HO4
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HO4  delete   HO4    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-HO4  change   O4     n/a    .        .      END
#
data_mod_DEL-HO6
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HO6  delete   HO6    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-HO6  change   O6     n/a    .        .      END
#
data_mod_DEL-OXT
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-OXT  delete   OXT    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 DEL-OXT  delete   OXT    n/a    .        .      .
#
data_mod_SUG-b-L
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 SUG-b-L     change   C5      C4      O5      C6      negativ
 SUG-b-L     change   C1      O1      O5      C2      positiv
#
data_mod_SUG-a-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 SUG-a-D     change   C5      C4      O5      C6      positiv
 SUG-a-D     change   C1      O1      O5      C2      negativ
#
data_mod_SUG-b-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 SUG-b-D     change   C5      C4      O5      C6      positiv
 SUG-b-D     change   C1      O1      O5      C2      positiv
#
data_mod_SUG-a-L
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 SUG-a-L     change   C5      C4      O5      C6      negativ
 SUG-a-L     change   C1      O1      O5      C2      negativ
#
data_mod_O1MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 O1MET    change   O1     .      .    O2      0.000
 O1MET    delete   HO1    .      .    .       0.000
 O1MET    add      .      CM     C    CH3     0.000
 O1MET    add      .      HM1    H    HCH     0.000
 O1MET    add      .      HM2    H    HGH     0.000
 O1MET    add      .      HM3    H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 O1MET    change   O1     C1     .        CM     .
 O1MET    delete   HO1    n/a    .        .      .
 O1MET    add      CM     O1     .        HM3    .
 O1MET    add      HM1    CM     .        .      .
 O1MET    add      HM2    CM     .        .      .
 O1MET    add      HM3    CM     .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 O1MET    add      O1      CM        single      1.420    0.020
 O1MET    add      CM      HM1       single      0.960    0.020
 O1MET    add      CM      HM2       single      0.960    0.020
 O1MET    add      CM      HM3       single      0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 O1MET    add      C1      O1      CM      120.000    3.000
 O1MET    add      O1      CM      HM1     109.470    3.000
 O1MET    add      O1      CM      HM2     109.470    3.000
 O1MET    add      O1      CM      HM3     109.470    3.000
 O1MET    add      HM2     CM      HM1     109.470    3.000
 O1MET    add      HM3     CM      HM1     109.470    3.000
 O1MET    add      HM3     CM      HM2     109.470    3.000
#
data_mod_S2O4
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 S2O4     change   O4     .      .    O2      0.000
 S2O4     delete   HO4    .      .    .       0.000
 S2O4     add      .      S      S    S       0.000
 S2O4     add      .      O1S    O    O       0.000
 S2O4     add      .      O2S    O    O       0.000
 S2O4     add      .      O3S    O    O       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 S2O4     change   O4     C4     .        S      .
 S2O4     delete   HO4    n/a    .        .      .
 S2O4     add      S      O4     .        O3S    .
 S2O4     add      O1S    S      .        .      .
 S2O4     add      O2S    S      .        .      .
 S2O4     add      O3S    S      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 S2O4     add      O4      S         single       1.590    0.020
 S2O4     add      S       O1S       deloc        1.440    0.020
 S2O4     add      S       O2S       deloc        1.440    0.020
 S2O4     add      S       O3S       deloc        1.440    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 S2O4     add      C4      O4      S       120.000    3.000
 S2O4     add      O4      S       O1S     109.470    3.000
 S2O4     add      O4      S       O2S     109.470    3.000
 S2O4     add      O4      S       O3S     109.470    3.000
 S2O4     add      O2S     S       O1S     109.470    3.000
 S2O4     add      O3S     S       O1S     109.470    3.000
 S2O4     add      O3S     S       O2S     109.470    3.000
#
data_mod_PEPT-D
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 PEPT-D      change   CA      N       CB      C       positiv
#
data_mod_DIL_chir_02_both
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 DIL_chir_02_both  change  CB CA CG1 CG2  both
#
data_mod_DTH_chir_02_both
#
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 DTH_chir_02_both  change  CB CA OG1 CG2  both
#
data_mod_1MA
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 1MA      change   N1     .      .    NR6     0.000
 1MA      add      .      C1     C    CH3     0.000
 1MA      add      .      H11    H    HCH     0.000
 1MA      add      .      H12    H    HGH     0.000
 1MA      add      .      H13    H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 1MA      add      C1     N1     .        H13    .
 1MA      add      H11    C1     .        .      .
 1MA      add      H12    C1     .        .      .
 1MA      add      H13    C1     .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 1MA      add      C1      N1        single       1.465    0.020
 1MA      add      C1      H11       single       0.960    0.020
 1MA      add      C1      H12       single       0.960    0.020
 1MA      add      C1      H13       single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 1MA      add      N1      C1      H11     109.470    3.000
 1MA      add      N1      C1      H12     109.470    3.000
 1MA      add      N1      C1      H13     109.470    3.000
 1MA      add      H12     C1      H11     109.470    3.000
 1MA      add      H13     C1      H11     109.470    3.000
 1MA      add      H13     C1      H12     109.470    3.000
#
data_mod_1MG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 1MG      change   N1     .      .    NR6     0.000
 1MG      add      .      C1A    C    CH3     0.000
 1MG      add      .      H1A1   H    HCH     0.000
 1MG      add      .      H1A2   H    HGH     0.000
 1MG      add      .      H1A3   H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 1MG      add      C1A    N1     .        H1A3   .
 1MG      add      H1A1   C1A    .        .      .
 1MG      add      H1A2   C1A    .        .      .
 1MG      add      H1A3   C1A    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 1MG      add      C1A     N1        single       1.465    0.020
 1MG      add      C1A     H1A1      single       0.960    0.020
 1MG      add      C1A     H1A2      single       0.960    0.020
 1MG      add      C1A     H1A3      single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 1MG      add      N1      C1A     H1A1    109.470    3.000
 1MG      add      N1      C1A     H1A2    109.470    3.000
 1MG      add      N1      C1A     H1A3    109.470    3.000
 1MG      add      H1A2    C1A     H1A1    109.470    3.000
 1MG      add      H1A3    C1A     H1A1    109.470    3.000
 1MG      add      H1A3    C1A     H1A2    109.470    3.000
#
data_mod_2MG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 2MG      change   N2     .      .    NH1     0.000
 2MG      add      .      C2A    C    CH3     0.000
 2MG      add      .      H2A1   H    HCH     0.000
 2MG      add      .      H2A2   H    HGH     0.000
 2MG      add      .      H2A3   H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 2MG      change   N2     C2     .        C2A    .
 2MG      add      C2A    N2     .        H2A3   .
 2MG      add      H2A1   C2A    .        .      .
 2MG      add      H2A2   C2A    .        .      .
 2MG      add      H2A3   C2A    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 2MG      add      C2A     N2        single       1.465    0.020
 2MG      add      C2A     H2A1      single       0.960    0.020
 2MG      add      C2A     H2A2      single       0.960    0.020
 2MG      add      C2A     H2A3      single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 2MG      add      C2      N2      C2A     115.000    3.000
 2MG      add      N2      C2A     H2A1    109.470    3.000
 2MG      add      N2      C2A     H2A2    109.470    3.000
 2MG      add      N2      C2A     H2A3    109.470    3.000
 2MG      add      H2A2    C2A     H2A1    109.470    3.000
 2MG      add      H2A3    C2A     H2A1    109.470    3.000
 2MG      add      H2A3    C2A     H2A2    109.470    3.000
#
data_mod_M2G
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 M2G      change   N2     .      .    N       0.000
 M2G      add      .      C2A    C    CH3     0.000
 M2G      add      .      H2A1   H    HCH     0.000
 M2G      add      .      H2A2   H    HGH     0.000
 M2G      add      .      H2A3   H    HCH     0.000
 M2G      add      .      C2B    C    CH3     0.000
 M2G      add      .      H2B1   H    HCH     0.000
 M2G      add      .      H2B2   H    HGH     0.000
 M2G      add      .      H2B3   H    HCH     0.000
 M2G      delete   H21    .      .    .       0.000
 M2G      delete   H22    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 M2G      change   N2     C2     .        C2A    .
 M2G      add      C2A    N2     .        H2A3   .
 M2G      add      H2A1   C2A    .        .      .
 M2G      add      H2A2   C2A    .        .      .
 M2G      add      H2A3   C2A    .        .      .
 M2G      add      C2B    N2     .        H2B3   .
 M2G      add      H2B1   C2B    .        .      .
 M2G      add      H2B2   C2B    .        .      .
 M2G      add      H2B3   C2B    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 M2G      add      C2A     N2        single       1.465    0.020
 M2G      add      C2A     H2A1      single       0.960    0.020
 M2G      add      C2A     H2A2      single       0.960    0.020
 M2G      add      C2A     H2A3      single       0.960    0.020
 M2G      add      C2B     N2        single       1.465    0.020
 M2G      add      C2B     H2B1      single       0.960    0.020
 M2G      add      C2B     H2B2      single       0.960    0.020
 M2G      add      C2B     H2B3      single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 M2G      add      C2      N2      C2A     118.000    3.000
 M2G      add      C2      N2      C2B     118.000    3.000
 M2G      add      C2A     N2      C2B     124.000    3.000
 M2G      add      N2      C2A     H2A1    109.470    3.000
 M2G      add      N2      C2A     H2A2    109.470    3.000
 M2G      add      N2      C2A     H2A3    109.470    3.000
 M2G      add      H2A2    C2A     H2A1    109.470    3.000
 M2G      add      H2A3    C2A     H2A1    109.470    3.000
 M2G      add      H2A3    C2A     H2A2    109.470    3.000
 M2G      add      N2      C2B     H2B1    109.470    3.000
 M2G      add      N2      C2B     H2B2    109.470    3.000
 M2G      add      N2      C2B     H2B3    109.470    3.000
 M2G      add      H2B2    C2B     H2B1    109.470    3.000
 M2G      add      H2B3    C2B     H2B1    109.470    3.000
 M2G      add      H2B3    C2B     H2B2    109.470    3.000
#
data_mod_O2*MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 O2*MET   change   O2*    .      .    OC2     0.000
 O2*MET   delete   HO2*   .      .    .       0.000
 O2*MET   add      .      C2A    C    CH3     0.000
 O2*MET   add      .      H2A1   H    HCH     0.000
 O2*MET   add      .      H2A2   H    HGH     0.000
 O2*MET   add      .      H2A3   H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 O2*MET   change   O2*    C2*    .        C2A    .
 O2*MET   add      C2A    O2*    .        H2A3   .
 O2*MET   add      H2A1   C2A    .        .      .
 O2*MET   add      H2A2   C2A    .        .      .
 O2*MET   add      H2A3   C2A    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 O2*MET   add      O2*     C2A       single       1.420    0.020
 O2*MET   add      C2A     H2A1      single       0.960    0.020
 O2*MET   add      C2A     H2A2      single       0.960    0.020
 O2*MET   add      C2A     H2A3      single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 O2*MET   add      C2*     O2*     C2A     120.000    3.000
 O2*MET   add      O2*     C2A     H2A1    109.470    3.000
 O2*MET   add      O2*     C2A     H2A2    109.470    3.000
 O2*MET   add      O2*     C2A     H2A3    109.470    3.000
 O2*MET   add      H2A2    C2A     H2A1    109.470    3.000
 O2*MET   add      H2A3    C2A     H2A1    109.470    3.000
 O2*MET   add      H2A3    C2A     H2A2    109.470    3.000
#
data_mod_C5MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 C5MET    change   C5     .      .    CR6     0.000
 C5MET    add      .      C5A    C    CH3     0.000
 C5MET    add      .      H5A1   H    HCH     0.000
 C5MET    add      .      H5A2   H    HGH     0.000
 C5MET    add      .      H5A3   H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 C5MET    add      C5A    C5     .        H5A3   .
 C5MET    add      H5A1   C5A    .        .      .
 C5MET    add      H5A2   C5A    .        .      .
 C5MET    add      H5A3   C5A    .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 C5MET    add      C5A     C5        single       1.500    0.020
 C5MET    add      C5A     H5A1      single       0.960    0.020
 C5MET    add      C5A     H5A2      single       0.960    0.020
 C5MET    add      C5A     H5A3      single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 C5MET    add      C4      C5      C5A     122.000    3.000
 C5MET    add      C6      C5      C5A     118.000    3.000
 C5MET    add      C5      C5A     H5A2    109.470    3.000
 C5MET    add      C5      C5A     H5A3    109.470    3.000
 C5MET    add      H5A2    C5A     H5A1    109.470    3.000
 C5MET    add      H5A3    C5A     H5A1    109.470    3.000
 C5MET    add      H5A3    C5A     H5A2    109.470    3.000
#
data_mod_N7MET
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 N7MET    change   N7     .      .    NR5     0.000
 N7MET    add      .      C7     C    CH3     0.000
 N7MET    add      .      H71    H    HCH     0.000
 N7MET    add      .      H72    H    HGH     0.000
 N7MET    add      .      H73    H    HCH     0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 N7MET    add      C7     N7     .        H73    .
 N7MET    add      H71    C7     .        .      .
 N7MET    add      H72    C7     .        .      .
 N7MET    add      H73    C7     .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 N7MET    add      C7      N7        single       1.465    0.020
 N7MET    add      C7      H71       single       0.960    0.020
 N7MET    add      C7      H72       single       0.960    0.020
 N7MET    add      C7      H73       single       0.960    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 N7MET    add      C5      N7      C7      126.000    3.000
 N7MET    add      C8      N7      C7      126.000    3.000
 N7MET    add      N7      C7      H71     109.470    3.000
 N7MET    add      N7      C7      H72     109.470    3.000
 N7MET    add      N7      C7      H73     109.470    3.000
 N7MET    add      H72     C7      H71     109.470    3.000
 N7MET    add      H73     C7      H71     109.470    3.000
 N7MET    add      H73     C7      H72     109.470    3.000
#
data_mod_RNA-O2*
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 RNA-O2*  delete   O2*    .      .    .       0.000
 RNA-O2*  delete   HO2*   .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 RNA-O2*  delete   O2*    n/a    .        .      .
 RNA-O2*  delete   HO2*   n/a    .        .      .
#
data_mod_XYS-O1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 XYS-O1   delete   O1     .      .    .       0.000
 XYS-O1   delete   HO1    .      .    .       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 XYS-O1   delete   O1     n/a    .        .      .
 XYS-O1   delete   HO1    n/a    .        .      .
#
data_mod_B2C
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 B2C      change   N      N      .    NT3    -0.200
 B2C      add      .      H1     H    HNT3    0.100
 B2C      add      .      H2     H    HNT3    0.100
 B2C      add      .      H3     H    HNT3    0.100
 B2C      delete   H      .      .    .        .
 B2C      change   C      B      B    B       0.000
 B2C      change   O      O1     O    O       0.000
 B2C      add      .      O2     O    O       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 B2C      change   N      n/a    .        CA     START
 B2C      add      H1     N      .        .      .
 B2C      add      H2     N      .        .      .
 B2C      add      H3     N      .        .      .
 B2C      change   B      CA     .        .      END
 B2C      change   CA     N      .        B      .
 B2C      change   O1     B      .        .      .
 B2C      add      O2     B      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 B2C      add      N       H1        single       0.960    0.020
 B2C      add      N       H2        single       0.960    0.020
 B2C      add      N       H3        single       0.960    0.020
 B2C      change   N       CA        single       1.491    0.021
 B2C      change   B       CA        single       1.560    0.020
 B2C      change   B       O1        deloc        1.480    0.020
 B2C      add      B       O2        deloc        1.480    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 B2C      add      H2      N       H3      109.470    3.000
 B2C      add      H3      N       CA      109.470    3.000
 B2C      add      H2      N       CA      109.470    3.000
 B2C      add      H1      N       H2      109.470    3.000
 B2C      add      H1      N       H3      109.470    3.000
 B2C      add      H1      N       CA      109.470    3.000
 B2C      add      O1      B       O2      112.000    3.000
 B2C      change   CA      B       O1      126.000    3.000
 B2C      add      CA      B       O2      126.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 B2C      add      hhb      N      CA     B      O2        0.00  30.0 3
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 B2C         change   CA      N       CB      B       negativ
#
#
data_mod_B2C_D
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 B2C_D      change   N      N      .    NT3    -0.200
 B2C_D      add      .      H1     H    HNT3    0.100
 B2C_D      add      .      H2     H    HNT3    0.100
 B2C_D      add      .      H3     H    HNT3    0.100
 B2C_D      delete   H      .      .    .        .
 B2C_D      change   C      B      B    B       0.000
 B2C_D      change   O      O1     O    O       0.000
 B2C_D      add      .      O2     O    O       0.000
loop_
_chem_mod_tree.mod_id
_chem_mod_tree.function
_chem_mod_tree.atom_id
_chem_mod_tree.atom_back
_chem_mod_tree.back_type
_chem_mod_tree.atom_forward
_chem_mod_tree.connect_type
 B2C_D      change   N      n/a    .        CA     START
 B2C_D      add      H1     N      .        .      .
 B2C_D      add      H2     N      .        .      .
 B2C_D      add      H3     N      .        .      .
 B2C_D      change   B      CA     .        .      END
 B2C_D      change   CA     N      .        B      .
 B2C_D      change   O1     B      .        .      .
 B2C_D      add      O2     B      .        .      .
loop_
_chem_mod_bond.mod_id
_chem_mod_bond.function
_chem_mod_bond.atom_id_1
_chem_mod_bond.atom_id_2
_chem_mod_bond.new_type
_chem_mod_bond.new_value_dist
_chem_mod_bond.new_value_dist_esd
 B2C_D      add      N       H1        single       0.960    0.020
 B2C_D      add      N       H2        single       0.960    0.020
 B2C_D      add      N       H3        single       0.960    0.020
 B2C_D      change   N       CA        single       1.491    0.021
 B2C_D      change   B       CA        single       1.560    0.020
 B2C_D      change   B       O1        deloc        1.480    0.020
 B2C_D      add      B       O2        deloc        1.480    0.020
loop_
_chem_mod_angle.mod_id
_chem_mod_angle.function
_chem_mod_angle.atom_id_1
_chem_mod_angle.atom_id_2
_chem_mod_angle.atom_id_3
_chem_mod_angle.new_value_angle
_chem_mod_angle.new_value_angle_esd
 B2C_D      add      H2      N       H3      109.470    3.000
 B2C_D      add      H3      N       CA      109.470    3.000
 B2C_D      add      H2      N       CA      109.470    3.000
 B2C_D      add      H1      N       H2      109.470    3.000
 B2C_D      add      H1      N       H3      109.470    3.000
 B2C_D      add      H1      N       CA      109.470    3.000
 B2C_D      add      O1      B       O2      112.000    3.000
 B2C_D      change   CA      B       O1      126.000    3.000
 B2C_D      add      CA      B       O2      126.000    3.000
loop_
_chem_mod_tor.mod_id
_chem_mod_tor.function
_chem_mod_tor.id
_chem_mod_tor.atom_id_1
_chem_mod_tor.atom_id_2
_chem_mod_tor.atom_id_3
_chem_mod_tor.atom_id_4
_chem_mod_tor.new_value_angle
_chem_mod_tor.new_value_angle_esd
_chem_mod_tor.new_period
 B2C_D      add      hhb      N      CA     B      O2        0.00  30.0 3
loop_
_chem_mod_chir.mod_id
_chem_mod_chir.function
_chem_mod_chir.atom_id_centre
_chem_mod_chir.atom_id_1
_chem_mod_chir.atom_id_2
_chem_mod_chir.atom_id_3
_chem_mod_chir.new_volume_sign
 B2C_D         change   CA      N       CB      B       positiv
#
#
data_mod_RENAME
#
#
data_mod_TERMINUS
#
#
data_mod_DEL-HD22
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HD22  delete   HD22    .      .    .       0.000
#
data_mod_DEL-HG
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HG  delete   HG    .      .    .       0.000
#
data_mod_DEL-HG1
#
loop_
_chem_mod_atom.mod_id
_chem_mod_atom.function
_chem_mod_atom.atom_id
_chem_mod_atom.new_atom_id
_chem_mod_atom.new_type_symbol
_chem_mod_atom.new_type_energy
_chem_mod_atom.new_partial_charge
 DEL-HG1  delete   HG1    .      .    .       0.000
#

